ALS-ENABLE Publications: 2026

108 publications from all four TOCs (through Auguste 2026), listed in order from TOC1 – TOC4.

TOC1 — Rapid Response Crystallography (69)

  1. Alugubelli YR, Vulupala VR, Yang KS, Khatua K, Blankenship LR, Kumar S, Coleman D, Guo X, Geng ZZ, Cho CCD, et al. Exploration of Nirmatrelvir Derivatives as Optimized SARS-CoV-2 Antivirals. ChemMedChem. 2026;21(15):e70424. method MX · beamline 8.2.1 · staff author: Banumathi Sankaran
  2. Atla S, Yang KS, Vatansever EC, Cho EJ, Ma X, Alugubelli YR, Nyalata S, Blankenship LR, Khatua K, Coleman D, et al. High-Throughput Screening Identifies Covalent Inhibitors with Unique Chemistry and Binding Modes for SARS-CoV-2 Main Protease. JACS Au. 2026. method MX · no specific beamline in text · staff author: Banumathi Sankaran
  3. Jiang Z, Friedman A, Thompson A, Andrzejewski SJ, Mains K, Sankaran B, Burkart MD, Shirts MR, Fox JM. A Hidden Binding Pocket in the β-ketoacyl-ACP Synthase FabB. bioRxiv [Preprint]. 2026. method MX · beamline NSLS II 17-ID-1 · staff author: Banumathi Sankaran
  4. Somiya M, Funk S, Zambrano D, Yanase T, Hamaoka N, Kang A, Sankaran B, Bera AK, King NP. Computational design of membrane fusion proteins. Biorxiv: the Preprint Server for Biology [Preprint]. 2026. method MX · beamline NSLSII 17-ID-2 · staff author: Banumathi Sankaran
  5. Ta HM, Sankaran B, Roush ED, Ferreon JC, Ferreon ACM, Kim C. 2026 Jan. Fyn-Saracatinib Complex Structure Reveals an Active State-like Conformation. Int J Mol Sci 27(3):1143. doi: 10.3390/ijms27031143. PMID: 41683573. PMCID: PMC12898022. TOC1. method MX · beamline NSLSII 17-ID-2 · staff author: Banumathi Sankaran
  6. Vitali J, Nix JC, Newman HE, Colaneri MJ. Crystal structure of Methanococcus jannaschii dihydroorotase with substrate bound. Acta Crystallogr F Struct Biol Commun. 2026 Jan 1;82(Pt 1):23-31. doi: 10.1107/S2053230X25010556. PMID: 41355244. PMCID: PMC12809426. method MX · beamline 4.2.2
  7. Gable JA, Poulos TL, Follmer AH. “Redox Partner Recognition and Selectivity of Cytochrome P450terp (CYP108A1).” Biochemistry 2026 Jan 06 ;65(1):114-122. PMID: 41400399. BL 5.0.1. method MX · beamline 5.0.1
  8. Ammann SE, Brizgys G, Ferrao RD, Wright NE, Mukherjee PK, Bacon EM, et al. Examination of Noncanonical Kinase Hinge Binders Leads to Thiadiazoles as Potent IRAK4 Inhibitors. ACS Med Chem Lett. 2026 Jan 8;17(1):175-182. doi: 10.1021/acsmedchemlett.5c00602. PubMed PMID: 41531974; PubMed Central PMCID: PMC12794080. method MX · beamline 5.0.1
  9. Huber AD, Garcia-Maldonado E, Lin W, Poudel S, Wu J, Miller DJ et al. Subtle changes in ligand-receptor interactions dramatically alter transcriptional outcomes of pregnane X receptor modulators. Structure. 2026 Jan 8;34(1):87-99.e5. doi:10.1016/j.str.2025.09.011. PMID: 41138720. PMCID: PMC12690452. BL 5.0.2. method MX · beamline 5.0.2
  10. Kasun ZA, Liang X, Ferrao RD, Kaplan JA, Clark CT, Neubig ME, et al. The Discovery of GS-1291269: A Neutral Ketohexokinase (KHK) Inhibitor with an Unusual Thietane Amine Functional Group. J Med Chem. 2026 Jan 8;69(1):501-516. doi: 10.1021/acs.jmedchem.5c02896. PubMed PMID: 41433313. method MX · beamline 5.0.1
  11. Glaser AW, de Pádua RAP, Ojoawo AM, Sullivan C, Kern D. Phosphatase SHP2 pathogenic mutations enhance activity by altering conformational sampling. Proc Natl Acad Sci USA. 2026 Jan 20;123(3):e2513851123. doi: 10.1073/pnas.2513851123. PMID: 41528873. PMCID: PMC12818432. method MX · beamline 5.0.1
  12. Wei Q, Taylor AJ, Barmade MA, Teuscher KB, Chowdhury S, Apakama C et al. Discovery of Fragment-Based Inhibitors of SARS-CoV-2 PLPro. J Med Chem. 2026 Jan 22;69(2):1419-1433. doi: 10.1021/acs.jmedchem.5c02832. PMID: 41521555. PMCID: PMC12833870. method MX · beamline 4.2.2,8.2.1,8.2.2
  13. Hariharan, P., Y. Shi, A. Bakhtiiari, R. Liang, R. Viner, and L. Guan, “Allosteric effects of the coupling cation in melibiose transporter MelB,” eLife 14, RP108335 (2026 Jan 25). (doi:10.7554/eLife.108335). PMID: 41604452. PMCID: PMC12851581. method MX · beamline 5.0.1, 5.0.2
  14. Cai Z, Kohaal N, Georgiou K, Liang X, Chi X, Tan H, Tan B, Li K, Fan G, Lambrinidis G, Kolocouris A, Deng X, Chen Y, Wang J. “Structure-Based Design of Covalent SARS-CoV-2 Main Protease Inhibitors Targeting the Nirmatrelvir-Resistant E166 Mutants.” JACS Au 2026 Jan 26 ;6(1):233-244. PMID: 41614164. PMCID: PMC12848695. method MX · beamline 5.0.1
  15. Cui J, Wang B, Maurya RK, Booker SJ. Structural basis for iterative methylation by a cobalamin-dependent radical S-adenosylmethionine enzyme in cystobactamids biosynthesis. Proc Natl Acad Sci U S A. 2026 Jan 27;123(4):e2527019123. doi: 10.1073/pnas.2527019123 PMID: 41564129. PMCID: PMC12846815. method MX · beamline 8.2.2
  16. McNeme S, Yim YY, Kumar A, Li Y, Hughes B, St Romain CP, Aglyamova G, Chen J, Nguyen ND, Fan S, Stephens GS, Zhao WN, Kruzshak S, Estill M, Brener C, Tofani S, Kumar A, Chen EP, Takatka N, Robison AJ, Chen H, Powell RT, Haggarty SJ, Stephan C, Nestler EJ, Chin J, Machius M, Zhou J, Rudenko G. “Discovery of small molecules and a druggable groove that regulate DNA binding and release of the AP-1 transcription factor ΔFOSB.” The Journal of biological chemistry 2026 Feb ;302(2):111080. PMID: 41443415. PMCID: PMC12861233. method MX · beamline 5.0.1
  17. Liu Y, Misra J, Bhowmik DR, O’Boyle B, Staschke KA, Kannan N, et al. Structural basis for pseudokinase-mediated regulation of GCN2 in the integrated stress response. Proc Natl Acad Sci U S A. 2026 Feb 3;123(5):e2526598123. doi: 10.1073/pnas.2526598123. PMID: 41615758; PMCID: PMC12867742. method MX · beamline 2.0.1
  18. Wei, Q., A.J. Taylor, N. Miriyala, M.A. Barmade, Z.O. Gentry, J. Anderson-Daniels, K.B. Teuscher, M.M. Crow, C. Apakama, T.M. South, T. Rietz, K. Amporndanai, J. Phan, J.L. Sensintaffar, M. Denison, T. Lee, and S. Fesik. Discovery of Spiro[chromane-2,4?-piperidine] Derivatives as Irreversible Inhibitors of SARS-CoV-2 Papain-like Protease. Journal of Medicinal Chemistry 69(3), 3588-3608 (Feb 2026). (doi:10.1021/acs.jmedchem.5c03704). PMID: 41629155. PMCID: PMC12910659.. method MX · beamline 4.2.2,8.2.1,8.2.2
  19. Ferrao R, Zhang J, Chou CC, Nieto A, Langeslay D, Chatterjee M, et al. The therapeutic antibody sacituzumab induces trophoblast cell-surface antigen-2 conformational rearrangement. Structure. 2026 Feb 5;34(2):264-272.e3. doi: 10.1016/j.str.2025.11.002. PubMed PMID: 41314216. method MX · beamline 5.0.1
  20. Ansari A, Chrzanowski RT, Li H, Hardy CD, Awasthi A, Poulos TL, Silverman RB. “Potent, Selective, and Brain Penetrant Ether-Linked 2-Aminopyridine Inhibitors of Human Neuronal Nitric Oxide Synthase with Excellent Oral Bioavailability.” Journal of medicinal chemistry 2026 Feb 12 ;69(3):3506-3518. PMID: 41630196. PMCID: PMC13001636. method MX · beamline 8.2.2
  21. Yang A, Jiang H, Jude KM, Akpinaroglu D, Allenspach S, Li AJ et al. Structural ontogeny of protein-protein interactions. Science. 2026 Feb 12;391(6786):eadx6931. doi: 10.1126/science.adx6931. PMID: 41678610. PMCID: PMC12904254. method MX · beamline 2.0.1,5.0.1,8.2.1
  22. Chhan CB, Lang K, Davis AR, Wan YH, Aldridge NT, Kher G, Scharffenberger SC, Hardy SR, Iureniev R, Giltiay NV, Edwards KR, Radtke S, Kiem HP, Pancera M, McGuire AT. “Transgenic mouse-derived human monoclonal antibodies targeting EBV gp350 and gp42 provide basis for therapeutic development.” Cell reports. Medicine 2026 Feb 17 ;7(2):102618. PMID: 41707657. PMCID: PMC12923964. method MX · beamline 5.0.2
  23. Perera L, Garcia-Villada L, Kaminski AM, Degtyareva N, Pedersen LC, Doetsch PW. Structural and Computational Analysis of Pseudomonas aeruginosa DNA Gyrase Reveals Molecular Characteristics That May Contribute to Ciprofloxacin Resistance. Biomolecules. 2026 Feb 18;16(2):318. doi: 10.3390/biom16020318. PMID: 41750386. PMCID: PMC12938007. method MX · beamline 5.0.2
  24. Legg, K.A., G. Gonzalez-Gutierrez, K.A. Edmonds, P.G. Shushkov, and D.P. Giedroc. CH S hydrogen bonds drive molecular recognition of ergothioneine by the microbial transporter. Science Advances 12(8), eaeb0426 (2026 Feb 20). (doi:10.1126/sciadv.aeb0426). PMID: 41719410. PMCID: PMC12922746.. method MX · beamline 8.2.2
  25. Ansari A, Kang KM, Li H, Hardy CD, Rathnayake AD, Awasthi A, Poulos TL, Silverman RB. “Enhancement of Potency and Selectivity of 2-Aminoquinoline-Based Human Neuronal Nitric Oxide Synthase Inhibitors.” Journal of medicinal chemistry 2026 Feb 26 ;69(4):3779-3795. PMID: 41635994. PMCID: PMC12926790. method MX · beamline 5.0.2
  26. Papillon JPN, Yuan J, Hesse MJ, Zhang L, Robinson RI, Ware NF, et al. Discovery of EGT710, an Oral Nonpeptidomimetic Reversible Covalent SARS-CoV-2 Main Protease Inhibitor. J Med Chem. 2026 Feb 26;69(4):3868-3886. doi: 10.1021/acs.jmedchem.5c02360. PubMed PMID: 41663073; PubMed Central PMCID: PMC12951577. method MX · beamline 5.0.1, 5.0.2
  27. Srivastava A, Ayanlade JP, Suleiman L, Udell H, Abendroth J, Lorimer DJ, Edwards TE, Staker BL, Zigweid R, Subramanian S, Myler PJ, Chakafana G, Asojo OA. “Crystal structure of carbon-nitrogen hydrolase from Helicobacter pylori G27.” Acta crystallographica. Section F, Structural biology communications 2026 Mar 01 ;82(Pt 3):66-74. PMID: 41705774. PMCID: PMC12961655. method MX · beamline 5.0.1
  28. Zhang, G., C.S. Cochrane, B. Yang, J. Zhao, H. Jin, S. Wu, P. Zhou, and J. Xia, “Structure-Based Discovery of a New LpxH-Targeted Chemotype with Activity against Klebsiella pneumoniae,” Journal of Medicinal Chemistry 69(6), 6691-6705 (2026 Mar). (doi:10.1021/acs.jmedchem.5c02939). PMID: 41784176. method MX · beamline 5.0.1
  29. Rodríguez González J, Davis CL, Wilkins H, Erie DA, Guarné A. “Bacillus subtilis MutL samples multiple conformations during nucleotide binding and hydrolysis.” Structure (London, England: 1993) 2026 Mar 05 ;34(3):530-542.e. PMID: 41478286. PMCID: PMC13054617. method MX · beamline 5.0.2
  30. Blevins AM, Peng W, Kinch LN, Monshad Z, Paredes AG, Volz C, Rutter J, Casey AK, Hicks KG, Orth K. “Inhibition of FicD-mediated AMPylation and deAMPylation by isoprenoid diphosphates.” Proceedings of the National Academy of Sciences of the United States of America 2026 Mar 10 ;123(10):e2533457123. PMID: 41779785. PMCID: PMC12974487. method MX · beamline 8.2.2
  31. Hurlburt NK, Lubow J, Goo L, Pancera M. “Structural basis for antibody cross-neutralization of Dengue and Zika viruses.” Communications biology 2026 Mar 10 ;9(1). PMID: 41807764. PMCID: PMC13106624. method MX · beamline 5.0.3
  32. Kolb I, Hasseman JP, Matsumoto A, Jensen TP, Kopach O, Arthur BJ, et al. iGABASnFR2 is an improved genetically encoded protein sensor of GABA. Elife. 2026 Mar 18;14. doi: 10.7554/eLife.108319. PubMed PMID: 41848771; PubMed Central PMCID: PMC12999171. method MX · beamline 8.2.1
  33. Chen X, Mao Z, Kolawole EM, Persechino M, Jude KM, Ogishi M, Mo KC, McLaughlin J, Cheng D, Xiang X, Yang X, Gee C, Liu S, Yang A, Obenaus M, Wang N, Noguchi M, Stoyanova T, Lee JK, Good Z, Latorraca NR, Evavold BD, Witte ON, Garcia KC. “Overcoming T cell tolerance to tumor self-antigens through catch-bond engineering.” Science (New York, N.Y.) 2026 Mar 19 ;391(6791):eadx3162. PMID: 41855322. PMCID: PMC13004167. method MX · beamline 8.2.1
  34. Pham S, Sharma N, Sankaran B, Nguyen J, Estes MK, Hyser JM, Prasad BVV. Tulane virus protease as a structural surrogate for inhibitor screening of human norovirus proteases. J Virol. 2026 Mar 24;100(3):e0217625. doi: 10.1128/jvi.02176-25. PMID: 41670373. PMCID: PMC13011392. method MX · beamline 8.2.1, 8.2.2 · staff author: Banumathi Sankaran
  35. Lee GR, Pellock SJ, Norn C, Tischer D, Dauparas J, Anishchenko I, Mercer JAM, Kang A, Bera AK, Nguyen H, Brackenbrough E, Sankaran B, Goreshnik I, Vafeados D, Roullier N, Han HL, Coventry B, Haddox HK, Liu DR, Yeh AH, Baker D. “Small-molecule binding and sensing with a designed protein family.” Nature communications 2026 Mar 28 ;17(1). PMID: 41904144. PMCID: PMC13194776. method MX · beamline 8.2.1 · staff author: Banumathi Sankaran
  36. Kadam RU, Juraszek J, Brandenburg B, Garg D, Zhu X, Jongeneelen M, Tang C, Schepens WBG, Buyck C, Stoops B, Vermond J, Vogels R, Friesen RHE, van Dongen MJP, Wilson IA. “Small molecule-constrained paratope mimetic bicyclic peptides as potent inhibitors of group 1 and 2 influenza A virus hemagglutinins.” Proceedings of the National Academy of Sciences of the United States of America 2026 Mar 31 ;123(13):e2537533123. PMID: 41875158. PMCID: PMC13037862. method MX · beamline 5.0.3
  37. Atla S, Vulupala V, Alugubelli YR, Blankenship LR, Yang K, Nyalata S, Khatua K, Coleman D, Rabie D, Guo X, Cho CD, Kumar S, Le LHS, Sankaran B, Kalugin JK, Sharma S, Neuman BW, Xu S, Liu WR. 2026 April. Nicotine-Inspired, De Novo-Designed SARS-CoV-2 Main Protease Inhibitors Reveal Unique Chemistry for Covalently Conjugating Both Cysteine and Histidine Residues in the Catalytic Dyad. J Am Chem Soc 148(16):16985–16995. doi: 10.1021/jacs.6c01119. PMID: 41978983. PMCID: PMC13133898. method MX · beamline 5.0.1 · staff author: Banumathi Sankaran
  38. Onwunma J, Binsabaan S, Allen SP, Thanthirige SR, Gaur D, Sankaran B et al. ALS mutations disrupt self-association between the ubiquilin STI1 hydrophobic groove and internal placeholder sequences. EMBO J. 2026 Apr;45(8):2694-2711. doi: 10.1038/s44318-026-00745-9. PMID: 41862640. PMCID: PMC13083928. method MX · beamline 8.2.2 · staff author: Banumathi Sankaran
  39. Meeks, K., C.J. Mattingly, J.C. Nix, O. Chuk, M.V. Protopopov, O.O. Tarkhanova, and J.J. Tanner. Serendipitous Discovery of an Allosteric Inhibitor Binding Groove in the Proline Biosynthetic Enzyme Pyrroline-5-Carboxylate Reductase 1 (PYCR1). Biochemical Journal 483(4), 409-427 (Apr 8, 2026). (doi:10.1042/BCJ20250278). PMID: 41569420. PMCID: PMC13047666. method MX · beamline 8.2.1
  40. Bencze G, Venkataramani P, Elkayam E, Rivera KD, Garg A, Szabadakai I, Orfi L, Joshua-Tor L, Pappin DJ, Tonks NK. “Identification and Validation of an Inhibitor of the Protein Kinases PIM and DYRK.” Journal of medicinal chemistry 2026 Apr 09 ;69(7):7920-7932. PMID: 41849779. PMCID: PMC13071872. method MX · beamline 8.2.2
  41. Li S, Wang Y, Liu X, Zhang H, Lei C, Wang Z, et al. Structure-Based Design of Potent and Highly Selective NUAK1 Inhibitors by Exploiting a Unique Glutamate Switch for the Prevention of Tumor Growth, Migration, and Invasion. J Med Chem. 2026 Apr 9;69(7):7817-7838. doi: 10.1021/acs.jmedchem.5c03079. PubMed PMID: 41855469. method MX · beamline 5.0.3
  42. Waterson, A.G., A. Vadukoot, S. Jana, J. Cui, K. Luong, T. Rietz, E.A. Madrigal-Carrillo, B.D. Lehmann, J.L. Sensintaffar, B. Zhao, K. Amporndanai, Z.A. Petros, W.R. Scaggs, S. Chacon Simon, R.H. Vekariya, K. Kim, M. Thangaraj, P.P. Christov, T.M. South, J. Sai, A. Thiruvaipati, C.R. Schmidt, R. Eells, W.J. Moore, E.T. Olejniczak, J. Phan, and S. Fesik. Identification of KLHL12 Ligands Using Fragment-Based Methods. Journal of Medicinal Chemistry 69(7), 7709-7731 (Apr 9 2026). (doi:10.1021/acs.jmedchem.5c02931). PMID: 41906311. PMCID: PMC13071877. method MX · beamline 8.2.1
  43. Hou P, Lee C, Chong J, Oh J, Wang D. “Structural basis of transcription-coupled RNA damage by incorporation of oxidized ribonucleotides.” Proceedings of the National Academy of Sciences of the United States of America 2026 Apr 21 ;123(16):e2602266123. PMID: 41980106. PMCID: PMC13099631. BL 5.0.1. method MX · beamline 5.0.1
  44. Goetzke, F.W., S. Bernard, C.-W. Ju, J.W. Pollock, K.E. DeMeester, J. Gross, G.M. Simon, C. He, B. Melillo, and B.F. Cravatt, “Complexoform-restricted covalent TRMT112 ligands that allosterically agonize METTL5,” Nature Chemical Biology 22(5), 770-782 (2026 May). (doi:10.1038/s41589-025-02099-5). PMID: 41507545. PMCID: PMC13128453. method MX · beamline 5.0.2
  45. Roy N, Wyseure T, Lo IC, Lu J, Eissler CL, Bernard SM et al. A Covalent Allosteric Molecular Glue Suppresses NRF2-Dependent Cancer Growth. Cancer Discov. 2026 May 1;16(5):953-975. doi: 10.1158/2159-8290.CD-25-1187. PMID: 41417010. PMCID: PMC13133613. method MX · beamline 5.0.2
  46. Zhao Z, Xu W, Feng EY, Cao S, Hermoso-López A, Peña-Vega P, Lloyd HC, Porter AKD, Guzmán M, Zheng N, Woo CM. “PCMT1 generates the C-terminal cyclic imide degron on CRBN substrates.” Nature chemical biology 2026 May ;22(5):802-812. PMID: 41461925. method MX · beamline 8.2.1
  47. Bruystens JGH, Wu J, Tan G, Bertinetti D, Zenn HM, Zimmermann B et al. A PKA-selective inhibitor captures an open but more ordered conformation of the PKA catalytic subunit. Proc Natl Acad Sci U S A. 2026 May 12;123(19):e2536312123. doi: 10.1073/pnas.2536312123. PMID: 42096309. PMCID: PMC13167742. method MX · beamline 8.2.2
  48. Kulkarni AS, Deng Y, Nam HS, Zhao T, Masal DP, Bush MM, Noinaj N, Huang R. “Tailoring PRMT Inhibition: Shifting PRMT7 Selectivity to PRMT4 through “T-Shape” Strategy and “Linker-Specific” Preferences.” Journal of medicinal chemistry 2026 May 14 ;69(9):9977-9990. PMID: 42066234. method MX · beamline 5.0.1
  49. Rossman TC, Meeks KR, Purohit G, Naldrett MJ, Tanner JJ, Becker DF. Targeting a Unique Cysteine Residue to Achieve Isoform-Selective Inhibition of the Proline Biosynthetic Enzyme Pyrroline-5-Carboxylate Reductase 2. ACS Chem Biol. 2026 May 15;21(5):1063-1072. doi: 10.1021/acschembio.6c00060. PMID: 42014936. method MX · beamline 5.0.3
  50. Hanna S, Salveson PJ, Wicky B, Kennedy MA, Hicks DR, Moller C, et al. De novo design of a macrocycle-induced dimerization system for cellular control. Nat Commun. 2026 May 18;17(1):6683. doi: 10.1038/s41467-026-71345-8. PMID: 42151133. method MX · beamline 5.0.1, 5.0.2
  51. Blankenship LR, Yang K, Cho CD, Chen YP, Sankaran B, Liu WR. “Disulfide bond formation between Cys22 and Cys44 in SARS-CoV-2 main protease.” Bioorganic & medicinal chemistry letters 2026 May 25 ;139:130692. PMID: 42190838. method MX · beamline 8.2.1· staff author: Banumathi Sankaran
  52. Seong K, Kumar R, Prigozhin DM, Lunde C, Cherubino Ribeiro TH, Bélanger S, Hsieh JA, Tang M, Meyers BC, Krasileva KV. The annotated blueprint: integrated functional genomic resources for a model tetraploid wheat Triticum turgidum cv Kronos. New Phytol. 2026 May;250(3):1389-1410. doi: 10.1111/nph.71006. PMID: 41724714; PMCID: PMC13062726. method MX · BCSB beamline · staff authored Daniil M. Prigozhin · non-biomedical
  53. Austin K, Obakachi VA, Muzenda FL, Moetlediwa MT, Agyei C, Craig T, Abendroth J, Edwards T, Nguyen M, Tran N, Staker BL, Subramanian S, Myler PJ, Zininga T, Govender KK, Chakafana G. “Structural characterization of glycolytic enzymes from Trypanosoma cruzi.” Molecular and biochemical parasitology 2026 Jun ;266:111736. PMID: 41713750. method MX · beamline 5.0.3
  54. Jain M, Cannac F, Agrawal S, Lee WH, Loeffler JR, Fernández-Quintero ML, González-Páez GE, Moskovitz R, Ward AB, Wilson IA. “Structural basis for conserved and distinct antigen recognition by a lineage of malaria-protective antibodies.” PLoS pathogens 2026 Jun ;22(6):e1014243. PMID: 42234703. PMCID: PMC13249157. method MX · beamline 5.0.2
  55. Medina, E.L., V.A. Maola, M. Hajjar, G.K. Ko, E.J. Ho, A.R. Horton, N. Chim, and J. Chaput. Rapid evolution of a highly efficient RNA polymerase by homologous recombination. Nature Chemical Biology 22(6), 960-968 (2026 Jun). (doi:10.1038/s41589-025-02124-7). PMID: 41501182. method MX · beamline 5.0.1
  56. Park, J.H., R.Y. Liu, X. Sun, K. Mahalingan, S. Hiriyanna, T. Li, and A. Roll-Mecak, “Insights into retinal disease and non-tubulin glutamylation from a RPGR-TTLL5 complex structure,” Journal of Cell Biology 225(6), e202508020 (2026 Jun). (doi:10.1083/jcb.202508020). PMID: 41941273. PMCID: PMC13052805. method MX · beamline 5.0.1
  57. Ellis PK, Srinivasu BY, Chavez Orozco J Jr, Wray GA, Wales TE, Schumacher MA. Structures of DnaA domain I reveal a dimer conserved across Actinomycetes. Nucleic Acids Res. 2026 Jun 8;54(11). doi: 10.1093/nar/gkag596. PubMed PMID: 42301917; PubMed Central PMCID: PMC13270200. method MX · beamline 5.0.1, 5.0.2
  58. Tang W, Ultsch M, Adaligil E, Tombling B, Fleming S, Wei Y, et al. Novel Macrocyclic Peptides as Potent and Selective Inhibitors of Human Neutrophil Serine Protease 4. J Mol Biol. 2026 Oct 1;438(19):169894. doi: 10.1016/j.jmb.2026.169894. PMID: 42264133. method MX · beamline 2.0.1
  59. Wang B, Knox HL, York NJ, Radle MI, Silakov A, Booker SJ. Structural and Spectroscopic Basis for Catalysis by a Class C Radical S-adenosylmethionine Methylase Involved in Nosiheptide/Nocathiacin Biosynthesis. J Am Chem Soc. 2026 Jun 10. PMID: 42200415. PMCID: PMC13266988. DOI: 10.1021/jacs.6c03999. method MX · beamline 8.2.2
  60. Phillips DP, Alper PB, Cho CY, Borkin D, Han D, Kochanek SE, et al. Targeting Multiple KRAS Mutations with High-Affinity Macrocyclic Inhibitors: From Discovery to Preclinical Validation. J Med Chem. 2026 Jun 11;69(11):13165-13187. doi: 10.1021/acs.jmedchem.6c00127. PubMed PMID: 42155964; PubMed Central PMCID: PMC13267867. method MX · beamline 5.0.3
  61. Wurz RP, Allen JR, Allen JG, Amegadzie A, Chen N, Eshon J, et al. Expanding Addressable KRAS Mutations through the Structure- and Property-Based Design of Dual-State (GDP/GTP), Reversible Pan-KRAS Inhibitors. J Med Chem. 2026 Jul 23;69(14):17401-17415. doi: 10.1021/acs.jmedchem.6c01325. PubMed PMID: 42446418; PubMed Central PMCID: PMC13403303. method MX · beamline 5.0.1, 5.0.2
  62. Rast S, Morgan-Fisher M, Blomquist SD, Cadahía JP, Cowland S, Franch T, et al. Property-Biased Covalent DNA-Encoded Library Screening Enabled the Discovery of AM-8719, A Structurally Novel, CNS-Penetrant KRAS G12C Inhibitor. J Med Chem. 2026 Aug 13;69(15):19050-19064. doi: 10.1021/acs.jmedchem.6c01357. PubMed PMID: 42593915; PubMed Central PMCID: PMC13492383. method MX · beamline 5.0.2
  63. Milles LF, Huddy EB, Carr A, Hsia Y, Li X, Kang A, Sankaran B, Bera AK, Baker D. De novo design of autocatalytically forming intra- and intermolecular isopeptide bonds to construct rigid covalent protein assemblies. bioRxiv [Preprint; version 1]. 2026 Aug 15. doi: 10.64898/2026.08.13.744004. method MX · beamline 8.2.1 and NSLSII 17-ID-1· staff author: Banumathi Sankaran
  64. Keable SM, Wei RJ, Buhrmaster JC, Hippleheuser S, Makita H, Simon PS, et al. High-yield charge separation along the alternative path in a photosynthetic reaction center: X-ray structure and electrostatic analysis. Proc Natl Acad Sci U S A. 2026 Aug 18;123(33):e2609063123. doi: 10.1073/pnas.2609063123. PubMed PMID: 42574604; PubMed Central PMCID: PMC13486545. [also TOC3] method MX · beamline 5.0.2, 8.2.1, 8.3.1 · non-biomedical
  65. Madasu C, Sirupangi T, Herrera GJ, Bohren KM, Sharma KL, Tan Z, et al. Identification of potent inhibitors of JUN N-terminal kinases for treatment of endometriosis and associated pain. Proc Natl Acad Sci U S A. 2026 Aug 25;123(34):e2607561123. doi: 10.1073/pnas.2607561123. PubMed PMID: 42616792; PubMed Central PMCID: PMC13505988. method MX · beamline 5.0.2 · staff author: Banumathi Sankaran
  66. Li Z, Wang S, Sheffler W, Hsia Y, Lee B, Hura GL, Yaman MY, Liu B, Kibler RD, Bethel NP, Chmielewski D, Sahtoe DD, Yang W, Shen H, Jiang H, Nattermann U, Shui Y, Liu H, Nguyen H, Kang A, Decarreau J, Borst AJ, Bera AK, Sankaran B, Ginger DS, Baker D. Programmable De Novo Design of Mesoporous Protein Crystal Frameworks. bioRxiv [Preprint; version 1]. 2026 Aug 26. doi: 10.64898/2026.08.25.747085. method MX · beamline 5.0.2 · staff author: Banumathi Sankaran
  67. Schröder GC, et al. Identification of a key water molecule involved in the macrophage migration inhibitory factor-catalyzed tautomerization of para-hydroxyphenylpyruvate using neutron crystallography. Protein Sci. 2026 Sep 1. doi: 10.1002/pro.70666. PMID: 42568349; PMCID: PMC13451966. method MX · beamline 4.2.2
  68. Saleh S, Hsu NH, Luu E, Martin VC, Ng HJC, Black WB, Kim JK, Sankaran B, Hayes RL, Siegel JB, et al. A sequence motif enables widespread use of noncanonical redox cofactors in natural enzymes. Nat Chem Biol. 2026 Sep 9. doi: 10.1038/s41589-026-02315-w. method MX · beamline NSLS-II – 17-ID-1 · staff author: Banumathi Sankaran
  69. Hu B, Edwards JT, Modi H, Gamez J, Echeagaray O, Hess K, et al. NSD2 degradation remediates the oncogenic cistrome in t(4;14) multiple myeloma. Blood. 2026 Sep 24;148(13):1694-1707. doi: 10.1182/blood.2025031998. PMID: 42371798. method MX · beamline 5.0.2

TOC2 — High Quality and High Throughput SAXS (15)

  1. Allen C McBride, Feng Yu, Edward H Cheng, Aulane Mpouli, Aimee C Soe, Michal Hammel, Gaetano T Montelione, Terrence G Oas, Susan E Tsutakawa, Bruce R Donald. Predicting Pose Distribution of Protein Domains Connected by Flexible Linkers Is an Unsolved Problem. Proteins. 2026 Jan;94(1):362-380. doi: 10.1002/prot.70062. PMID: 41102979 PMCID: PMC12648682 method SAXS · beamline 12.3.1 · staff author: Michal Hammel
  2. Garcia V, D’Souza A, Kozlyuk N, Perera YR, Damo SM, Chazin WJ. “Design and characterization of calprotectin tetramerization variants for probing the role of oligomerization in receptor activation.” Protein science : a publication of the Protein Society 2026 Jan ;35(1):e70399. PMID: 41427682 PMCID: PMC12720418. ( method SAXS · beamline 12.3.1)
  3. Liu, X., A.F. Simafranca, J. Chang, D. Garcia Vidales, K. Lo, Y. Wu, B.J. Schwartz, Y. Rubin, and S.H. Tolbert. Exploring the Chemical Doping of a Water-Soluble Cylindrical Micelle-Forming Conjugated Polyelectrolyte. PMID: 41662204. ACS Applied Materials & Interfaces 18(7), 11795–11808 (2026 Feb). (doi:10.1021/acsami.5c24820). method SAXS · beamline 12.3.1 · non-biomedical
  4. Hasan Al Banna, Naba Krishna Das, Marina Kalinina, Guangming Lu, Maira Usman, Deepak Koirala. Structures of the eIF4G-binding RNA domains among picornaviral IRES types are topologically conserved. Nat Commun. 2026 Feb 14;17(1):2758. doi: 10.1038/s41467-026-69554-2. PMID: 41690908 PMCID: PMC13018306. method SAXS · beamline 12.3.1
  5. Aleksandr Sverzhinsky, Huijun Xue, Marie-France Langelier, Marcelo V Muniz Corrêa, Joshua Del Mundo, Scott Classen, Michal Hammel, Eli Rothenberg, John M Pascal. PARP1-HPF1 structure and dynamics on nicked DNA suggest a mechanism for acute and localized ADP-ribosylation. Nat Commun. 2026 Feb 16;17(1):2825. doi: 10.1038/s41467-026-69375-3. PMID: 41698892 PMCID: PMC13022067 ( method SAXS · beamline 12.3.1 · staff author: Michal Hammel TOC2)
  6. Shen R, Sarker AH, Chen Y, Liu M, Roy S, Arvai AS, Bacolla A, Ahmed Z, Katsonis P, Hammel M, Kuraoka I, Tsai MS, Irie C, Webb L, Lichtarge O, Tsai CL, Tsutakawa SE, Schlacher K, Tainer JA. EEPD1 evolved a unique DNA clamping dimer protecting reversed replication forks. Nucleic Acids Res. 2026 Feb 24;54(5):gkag188. doi: 10.1093/nar/gkag188. PMID: 41830330. PMCID: PMC12988330. method SAXS · beamline 12.3.1 · staff author: Michal Hammel
  7. Stokowa-Sołtys K, Zarate-Perez F, Leite W, Weiss KL, Zhang Y, Gillam EMJ et al. Solution Architecture of Ancestral Cytochrome P450 Reductase Lipoprotein Nanodiscs. Biochemistry. 2026 Apr 21;65(8):1148-1157. doi: 10.1021/acs.biochem.5c00728. PMID: 41790899. method SAXS · beamline 12.3.1
  8. Classen S, Del Mundo J, Kulkarni D, Prabhakar S, Hicks A, Hammel M. BilboMD: a web-accessible SAXS and AlphaFold-guided modeling pipeline. Nucleic Acids Res. 2026 Apr 27. PMID: 42037134. doi: 10.1093/nar/gkag377. method SAXS · beamline 12.3.1 · staff author: Michal Hammel
  9. Cong ATQ, Witter TL, Bruinsma ES, Sarkar Bhattacharya S, Jayaraman S, Wyatt SR, et al. Molecular basis of allosteric regulation and pharmaceutical targeting of protein kinase Cβ. Nat Commun. 2026 May 21;17(1). doi: 10.1038/s41467-026-73413-5. PubMed PMID: 42168197; PubMed Central PMCID: PMC13385876. SAXS · beamline 12.3.1
  10. Kehl AJ, Taylor-Kearney L, Jaffe AL, Pereira JH, Lee J, Hammel M, Waldburger LM, Yeow C, Valentin-Alvarado L, Adams PD, Banfield JF, Siegel JB, Prywes N, Shih PM. “Diversity-driven biochemical survey reveals widespread dimerization throughout the rubisco superfamily.” Nature communications 2026 Jun 03. PMID: 42236489; PMCID: PMC13454268. method SAXS · beamline 12.3.1 · staff author: Michal Hammel · non-biomedical
  11. Anderson LK, Marde R, Muma G, Nayak V, Phan C, Li S, Cash J. P-Rex2 exhibits unique structural features and regulatory mechanisms distinct from the closely related RhoGEF P-Rex1. J Biol Chem. 2026 Jun 4:113229. doi: 10.1016/j.jbc.2026.113229. PMID: 41542420. method SAXS · beamline 12.3.1
  12. Michal Hammel, Yuchen Fan, Lee Joon Kim, Nanzhi Zang, Baixue Xiao, Antonino Calio, Chun-Wan Yen, Greg L Hura. Exploring the impact of nucleotide length on lipid nanoparticle structure and properties. Int J Pharm. 2026 Jun 5:698:126944. doi: 10.1016/j.ijpharm.2026.126944. PMID: 42070739. method SAXS beamline 12.3.1 · staff author: Gregory L. Hura; Michal Hammel
  13. Rumpret M, Lewis Marffy AL, Zhang Y, van Woudenbergh E, van der Lans SPA, Xu X, Fu Z, Zhao Y, Catton EA, Paré G, McGregor F, Spiller OB, Fernandes MJ, de Haas CJC, van Strijp JAG, van Sorge NM, Geisbrecht BV, McCarthy AJ. Bacterial targeting of the neutrophil inhibitory receptor LILRB3 to evade antibody immunity. Nat Commun. 2026 Jun 11;17(1):7463. doi: 10.1038/s41467-026-74098-6.PMID: 42277001; PMCID: PMC13408158. method SAXS · beamline 12.3.1
  14. Kayll AJ, Rupakheti U, St John R, Rementeria G, Provost JJ, Berndsen CE. “Molecular architecture of the human citrate synthase-malate dehydrogenase 2 metabolon.” Acta crystallographica. Section D, Structural biology 2026 Jul 01 ;82(Pt 7):740-750. PMID: 42323719. DOI: 10.1107/S2059798326005802. method SAXS · beamline 12.3.1
  15. Bacher MC, Choe JE, Jiang J, Idrovo JM, Mundo JTD, Hammel M, Welch MD Divergent Rickettsia species exhibit distinct mechanisms of actin-based motility. J Cell Biology 2026 Jul 06 PMID: 42048062. PMCID: PMC13137875 DOI: 10.1083/jcb.202508117. method SAXS · beamline 12.3.1 · staff author: Michal Hammel

TOC3 — Flexible Macromolecular Crystallography (MX) (19)

  1. Jaishankar P, Correy GJ, Matsui Y, Togo T, Rachman MM, Stevens MGV, Hantz ER, Zheng J, Diolaiti ME, Montano M, Taha TY, Rosecrans J, Pampel J, Krogan NJ, Shoichet BK, Ashworth A, Ott M, Fraser JS, Renslo AR. Discovery of AVI-6451, a Potent and Selective Inhibitor of the SARS-CoV-2 ADP-Ribosylhydrolase Mac1 with Oral Efficacy in vivo. J Med Chem. 2026 Jan 8 ;69(1):553-573. PMID: 41406955. PMCID: PMC12788873, DOI: 10.1021/acs.jmedchem.5c02933. method MX · beamline 8.3.1
  2. Damry AM, et al. Mapping functional dynamics hotspots for protein engineering with NMR peak intensity analysis. Protein Eng Des Sel. 2026 Jan 9. doi: 10.1093/protein/gzag014. PMID: 42402021; PMCID: PMC13336630. method MX · beamline 8.3.1
  3. Bravo M, Fan L. “A new crystal form of the DNA-free full-length XPD helicase from Thermoplasma acidophilum.” Acta crystallographica. Section F, Structural biology communications 2026 Feb 01 ;82(Pt 2):42-48. PMID: 41528811. PMCID: PMC12865780. BL 8.3.1 method MX · beamline 8.3.1 · non- biomedical
  4. Herasymenko O, Silva M, Correy GJ, Abu-Saleh AAA, Ackloo S, Arrowsmith C, et al. CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2. J Chem Inf Model. 2026 Feb 9;66(3):1566-1581. doi: 10.1021/acs.jcim.5c02441. PubMed PMID: 41565251; PubMed Central PMCID: PMC12892310. method MX · beamline 8.3.1
  5. Awasthi A, Patel A, Li H, Kang KM, Hardy CD, Ansari A, Nowar R, Hasan ME, Yang S, Poulos TL, Silverman RB. “New Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.” Journal of medicinal chemistry 2026 Feb 12 ;69(3):2310-2329. PMID: 41615895. PMCID: PMC12895717. BL 8.3.1 method MX · beamline 8.3.1
  6. Kissman EN, Kipouros I, Slater JW, Stone EA, Yang AY, Braun A, Ensberg AR, Whitten AM, Chatterjee K, Bogacz I, Yano J, Martin Bollinger J, Chang MCY. “Dynamic metal coordination controls chemoselectivity in a radical halogenase.” Nature chemical biology 2026 Mar ;22(3):491-500. PMID: 41272319. BL 8.3.1 method MX · beamline 8.3.1 · non-biomedical
  7. Lee YJ, Butterfoss GL, Luo X, Prendergast D, Balsara NP, Zuckermann RN, et al. Atomic-Scale Imaging Reveals Polar-π Interactions in Two-Dimensional Molecular Superlattices. J Am Chem Soc. 2026 Apr 8;148(13):13713-13724. doi: 10.1021/jacs.5c19396. PubMed PMID: 41848560. method MX · beamline 8.3.1 · non-biomedical
  8. Douthwaite JL, Houde DJ, Pardo E, Moran M, Baird J, Meyer SR, Mahjour B, Zhao Q, Larrow JF, Juang YP, Holliday MJ, Han C, Kelley B, Dunstan D, Billings K, Mader MM, Taylor AM, Sexton JZ, Boezio AA, Cernak T. “Nanoscale Direct-to-Biology Optimization of Cdk2 Inhibitors.” Journal of medicinal chemistry 2026 Apr 23 ;69(8):9142-9162. PMID: 41954971. BL 8.3.1 method MX · beamline 8.3.1
  9. Du H, et al. Nicotinamide-Loaded Peptoid Nanotubes for Energy Regeneration in Acute Brain Injury. ACS Nano. 2026 Apr 28. doi: 10.1021/acsnano.5c19897. PMID: 41973499; PMCID: PMC13131050. method MX · beamline 8.3.1
  10. Badding ED, Kissman EN, Velculescu SV, Chang MCY. “Discovery of a Structurally Distinct Acetylenase in the Biosynthesis of Mangotoxin.” Journal of the American Chemical Society 2026 May 13 ;148(18):18724-18732. PMID: 42048656. PMCID: PMC13185094. BL 8.3.1 method MX · beamline 8.3.1 · non-biomedical
  11. Wan Y, Liang J, Dai Y, Srinivasan K, Billesbølle C, Zhu JF, Shin JE, Paul S, Marks D, Song YS, Myers BR, Koehl A, Manglik A. “Hypervariable loop profiling decodes sequence determinants of antibody stability.” Nature structural & molecular biology 2026 Jun ;33(6):998-1010. PMID: 42062516. BL 8.3.1 method MX · beamline 8.3.1
  12. Russelburg LP, et al. Structural Basis for Nucleobase Activation by the Adenine DNA Glycosylase MutY. Chembiochem. 2026 Jun 15. doi: 10.1002/cbic.70414. PMID: 42281263; PMCID: PMC13261098. (BL 8.3.1, TOC3 and BL 5.0.2, TOC1) method MX · beamline 8.3.1
  13. Chen Y, et al. Emergence of specific binding and catalysis from a designed generalist binding protein. Nat Chem. 2026 Jul 1. doi: 10.1038/s41557-026-02125-6. PMID: 42082787; PMCID: PMC13245809. method MX · beamline 8.3.1
  14. Syed A, et al. A unified catalytic mechanism in bifunctional DNA glycosylases with an evolutionarily conserved aspartate-lysine dyad. Nat Commun. 2026 Jul 15. doi: 10.1038/s41467-026-75471-1. PMID: 42457729; PMCID: PMC13490550. method MX · beamline 8.3.1
  15. Kipouros I, Chang MCY. Targeted enzyme discovery using metal-coordination mining. Nature. 2026 Aug;656(8128):763-769. doi: 10.1038/s41586-026-10716-z. PubMed PMID: 42386972; PubMed Central PMCID: PMC13489965. method MX · beamline 8.3.1 · non-biomedical
  16. Zakrzewska S, et al. Saxiphilin is a broad-spectrum toxin sponge for C13-modified saxitoxins. Structure. 2026 Aug 6. doi: 10.1016/j.str.2026.05.008. PMID: 42309055; PMCID: PMC13310445. method MX · beamline 8.3.1
  17. Carbone CE, et al. Cryptic small-molecule binding sites in the ARID1B DNA-binding domain. Proc Natl Acad Sci U S A. 2026 Aug 18. doi: 10.1073/pnas.2529603123. PMID: 42585010; PMCID: PMC13486612. method MX · beamline 8.3.1
  18. Bhowmick A, Zhang M, Simon PS, Makita H, Nangca II, Szilagyi E, et al. An additional water is introduced into the manganese cluster during the formation of the S(3) state of photosystem II. Nat Commun. 2026 Aug 22;17(1). doi: 10.1038/s41467-026-76805-9. PubMed PMID: 42632826; PubMed Central PMCID: PMC13499804. [also TOC1] method MX · beamline 8.2.1, 8.3.1 · staff author: James M. Holton; Paul D. Adams · non-biomedical
  19. Semersky ZL, et al. Discovery and characterization of a nickel enzyme family that catalyses intermolecular hydride shuttling. Nat Chem. 2026 Sep 1. doi: 10.1038/s41557-026-02184-9. PMID: 42310412; PMCID: PMC13524815. method MX · beamline 8.3.1 · non-biomedical

TOC4 — High-Throughput X-Ray Mass Spectrometry (XFMS) (5)

  1. Ralston CY, Hura GL, Adams PD. Structural Biology Resources at an Upgrading Synchrotron Advanced Light Source. Synchrotron Radiat News. 2026 Apr 17: 10.1080/08940886.2026.2647709. doi: 10.1080/08940886.2026.2647709. PMID: 42079420. PMCID: PMC13132506. [also TOC2] staff author: Corie Ralston; Gregory L. Hura; Paul Adams
  2. Osborn L, Inman JL, Ralston CY. The Use of Synchrotron Radiation in the Medical Sciences. Photon Sci. 2026 Apr 18:10.1021/photonsci.5c00051. doi: 10.1021/photonsci.5c00051. PMID: 42415814; PMCID: PMC13340870. method: XFMS · beamline 3.3.1 · staff author: Corie Ralston
  3. Wecksler AT, Wang L, Bernstein LJ, Huang RY, Gupta S, Kristensen LG, Ralston CY, et al. Recommendations and considerations for hydroxyl radical protein footprinting-mass spectrometry. Nat Methods. 2026 May 14:10.1038/s41592-026-03083-0. doi: 10.1038/s41592-026-03083-0. PMID: 42135487. PMCID:PMC13255109. method: XFMS · beamline 3.3.1· staff author: Corie Y. Ralston; Sayan Gupta
  4. Kidd S, McCarthy T, Subramanian S, Obst-Huebl L, Inman JL, Gupta S, Ralston CY. Characterization of oxidative modifications to short peptides using low dose rate X-rays. Appl Sci 16(6) 2026. PMID: 42416227 PMCID: PMC13340869 DOI: 10.3390/app16062903. method: XFMS · beamline 3.3.1· staff author: Corie Y. Ralston; Sayan Gupta
  5. Gupta S, Russell B, Kristensen LG, deChant J, Obst-Huebl L, Rad B, Typer J, Subramanina S, Kidd S, Paul S, Chen Y, Petzold CJ, Kahan DN, Costello SM, Nakamura K, Inman JL, MacDowell AA, Spucces A, Ralston CY. Design and Commissioning of a new synchrotron beamline dedicated to X-ray footprinting mass spectrometry. J Sync Rad May 7 2026. doi:10.1107/S1600577526003711. PMID: 42095783; PMCID: PMC13344602. method: XFMS · beamline 3.3.1 · staff author: Corie Ralston; Brandon Russell, Lina Kristensen, Sayan Gupta

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