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6HOR	Human protein kinase CK2 alpha in complex with feruloylmethane Descriptor: (~{E})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... Authors: Battistutta, R, Lolli, G. Deposit date: 2018-09-18 Release date: 2019-10-02 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Biochemical and cellular mechanism of protein kinase CK2 inhibition by deceptive curcumin. Febs J., 287, 2020
7FZL	Crystal Structure of human FABP4 in complex with 3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione Descriptor: (5P)-5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, FORMIC ACID, Fatty acid-binding protein, ... Authors: Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (1.12 Å) Cite: Crystal Structure of a human FABP4 complex To be published
7GOF	PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z137811222 Descriptor: 1-{4-[(1E)-3-phenylprop-1-en-1-yl]piperazin-1-yl}ethan-1-one, Protease 3C Authors: Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. Deposit date: 2023-08-24 Release date: 2023-11-29 Method: X-RAY DIFFRACTION (1.5 Å) Cite: PanDDA analysis group deposition To Be Published
7H71	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1416571195 (CHIKV_MacB-x0441) Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[(cyclopent-3-en-1-yl)amino]pyridine-4-carboxamide, CHLORIDE ION, ... Authors: Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. Deposit date: 2024-04-26 Release date: 2024-05-29 Method: X-RAY DIFFRACTION (1.32 Å) Cite: Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
8I39	Cryo-EM structure of abscisic acid transporter AtABCG25 with ABA Descriptor: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, ABC transporter G family member 25 Authors: Huang, X, Zhang, X, Zhang, P. Deposit date: 2023-01-16 Release date: 2023-09-13 Last modified: 2023-11-01 Method: ELECTRON MICROSCOPY (2.85 Å) Cite: Cryo-EM structure and molecular mechanism of abscisic acid transporter ABCG25. Nat.Plants, 9, 2023
8IFR	SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 Descriptor: (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 Authors: Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. Deposit date: 2023-02-19 Release date: 2023-10-18 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.66 Å) Cite: Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
6BI8	X-ray structure of MERS coronavirus papain-like protease in complex with human ISG15 Descriptor: 1,2-ETHANEDIOL, CITRIC ACID, GLYCEROL, ... Authors: Clasman, J.C, Mesecar, A.D. Deposit date: 2017-11-01 Release date: 2018-11-07 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.291 Å) Cite: Decoupling deISGylating and deubiquitinating activities of the MERS virus papain-like protease. Antiviral Res., 174, 2020
6C1E	NavAb NormoPP mutant Descriptor: (3ALPHA,5ALPHA,7ALPHA,8ALPHA,12ALPHA,14BETA,17ALPHA)-3,7,12-TRIHYDROXYCHOL-1-EN-24-AMIDE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 5-BETA-24-NOR-CHOLANE-3(ALPHA),7(ALPHA),12(ALPHA)-TRIOL, ... Authors: Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M. Deposit date: 2018-01-04 Release date: 2018-05-16 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.86 Å) Cite: Structural basis for gating pore current in periodic paralysis. Nature, 557, 2018
6C6P	Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and NB-598 Descriptor: (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, FLAVIN-ADENINE DINUCLEOTIDE, ... Authors: Padyana, A.K, Jin, L. Deposit date: 2018-01-19 Release date: 2019-01-16 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Structure and inhibition mechanism of the catalytic domain of human squalene epoxidase. Nat Commun, 10, 2019
8HZU	Crystal structure of AtHPPD-XHD complex Descriptor: (5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION Authors: Dong, J, Lin, H.-Y, Yang, G.-F. Deposit date: 2023-01-09 Release date: 2023-12-20 Method: X-RAY DIFFRACTION (1.796 Å) Cite: Crystal structure of AtHPPD-XHD complex To Be Published
8I2U	Crystal structure of AtHPPD-YH20282 complex Descriptor: 2-[2-chloranyl-4-methylsulfonyl-3-(2-trimethylsilylethoxy)phenyl]carbonyl-3-oxidanyl-cyclohex-2-en-1-one, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION Authors: Dong, J, Lin, H.-Y, Yang, G.-F. Deposit date: 2023-01-15 Release date: 2023-12-20 Method: X-RAY DIFFRACTION (1.989 Å) Cite: Crystal structure of AtHPPD-YH20282 complex To Be Published
6CEH	Design, Synthesis, X-ray and Biological Activities of Selenides Bearing the Benzenesulfonamide Moiety as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology Descriptor: 4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... Authors: Peat, T.S, Angeli, A, di Cesare Mannelli, L, Trallori, E, Ghelardini, C, Carta, F, Supuran, C.T. Deposit date: 2018-02-11 Release date: 2018-05-23 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.43 Å) Cite: Design, Synthesis, and X-ray of Selenides as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology. ACS Med Chem Lett, 9, 2018
8IRO	trans-Zeatin bound state of Arabidopsis AZG1 at pH7.4 Descriptor: (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Adenine/guanine permease AZG1 Authors: Xu, L, Guo, J. Deposit date: 2023-03-19 Release date: 2024-01-17 Last modified: 2024-02-07 Method: ELECTRON MICROSCOPY (2.7 Å) Cite: Structures and mechanisms of the Arabidopsis cytokinin transporter AZG1. Nat.Plants, 10, 2024
6CBX	Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497 Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, N-lysine methyltransferase SMYD2, ... Authors: ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) Deposit date: 2018-02-05 Release date: 2018-03-14 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.94 Å) Cite: Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497 to be published
6CQ9	K2P2.1(TREK-1):ML402 complex Descriptor: CADMIUM ION, HEXADECANE, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE, ... Authors: Lolicato, M, Minor, D.L. Deposit date: 2018-03-14 Release date: 2018-04-11 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.8 Å) Cite: K2P2.1 (TREK-1)-activator complexes reveal a cryptic selectivity filter binding site. Nature, 547, 2017
6CQ8	K2P2.1(TREK-1):ML335 complex Descriptor: CADMIUM ION, HEXADECANE, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE, ... Authors: Lolicato, M, Minor, D.L. Deposit date: 2018-03-14 Release date: 2018-03-28 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (3 Å) Cite: K2P2.1 (TREK-1)-activator complexes reveal a cryptic selectivity filter binding site. Nature, 547, 2017
6CHZ	Estrogen Receptor Alpha Y537S bound to antagonist H3B-9224. Descriptor: 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, Estrogen receptor Authors: Larsen, N.A. Deposit date: 2018-02-23 Release date: 2018-03-21 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.68 Å) Cite: Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer. Cancer Discov, 8, 2018
4G93	CRYSTAL STRUCTURE OF THE HUMAN HEPATITIS B VIRUS T = 4 CAPSID, ADYW STRAIN, in COMPLEX WITH THE PHENYLPROPENAMIDE ASSEMBLY ACCELERATOR AT-130 Descriptor: Capsid protein, N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide Authors: Katen, S.P, Zlotnick, A. Deposit date: 2012-07-23 Release date: 2013-07-24 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (4.2 Å) Cite: Assembly-directed antivirals differentially bind quasiequivalent pockets to modify hepatitis B virus capsid tertiary and quaternary structure. Structure, 21, 2013
8IJQ	The cryo-EM structure of human sphingomyelin synthase-related protein in complex with ceramide Descriptor: N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE, Sphingomyelin synthase-related protein 1 Authors: Hu, K, Zhang, Q, Chen, Y, Yao, D, Zhou, L, Cao, Y. Deposit date: 2023-02-27 Release date: 2024-02-28 Last modified: 2024-03-06 Method: ELECTRON MICROSCOPY (3.45 Å) Cite: Cryo-EM structure of human sphingomyelin synthase and its mechanistic implications for sphingomyelin synthesis. Nat.Struct.Mol.Biol., 2024
6CHW	Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942. Descriptor: 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, DIMETHYL SULFOXIDE, ... Authors: Larsen, N.A. Deposit date: 2018-02-23 Release date: 2018-03-21 Last modified: 2020-02-26 Method: X-RAY DIFFRACTION (1.89 Å) Cite: Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer. Cancer Discov, 8, 2018
6CIR	Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 oxime Descriptor: 6-oxime-17-(3-pyridyl)-androst-16-en-3-ol, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase Authors: Scott, E.E, Fehl, C. Deposit date: 2018-02-25 Release date: 2018-06-06 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.648 Å) Cite: Structure-Based Design of Inhibitors with Improved Selectivity for Steroidogenic Cytochrome P450 17A1 over Cytochrome P450 21A2. J. Med. Chem., 61, 2018
8IWK	ABCG25 Wild Type purified with DDM plus CHS in ABA-bound state Descriptor: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, ABC transporter G family member 25 Authors: Sun, L, Liu, X, Ying, W, Liao, L, Wei, H. Deposit date: 2023-03-30 Release date: 2024-04-10 Method: ELECTRON MICROSCOPY (3 Å) Cite: ABCG25 Wild Type purified with DDM plus CHS in ABA-bound state To Be Published
4H13	Crystal Structure of the Cytochrome b6f Complex from Mastigocladus laminosus with TDS Descriptor: (1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate, (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ... Authors: Hasan, S.S, Yamashita, E, Baniulis, D, Cramer, W.A. Deposit date: 2012-09-10 Release date: 2013-02-13 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (3.07 Å) Cite: Quinone-dependent proton transfer pathways in the photosynthetic cytochrome b6f complex Proc.Natl.Acad.Sci.USA, 110, 2013
4H69	Crystal Structure of the Allene Oxide Cyclase 2 from Physcomitrella patens complexed with substrate analog Descriptor: (9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid, Allene oxide cyclase, ISOPROPYL ALCOHOL, ... Authors: Neumann, P, Ficner, R. Deposit date: 2012-09-19 Release date: 2012-10-17 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystal Structures of Physcomitrella patens AOC1 and AOC2: Insights into the Enzyme Mechanism and Differences in Substrate Specificity. Plant Physiol., 160, 2012
4H0L	Cytochrome b6f Complex Crystal Structure from Mastigocladus laminosus with n-Side Inhibitor NQNO Descriptor: (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE, ... Authors: Hasan, S.S, Yamashita, E, Baniulis, D, Cramer, W.A. Deposit date: 2012-09-08 Release date: 2013-02-13 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (3.25 Å) Cite: Quinone-dependent proton transfer pathways in the photosynthetic cytochrome b6f complex Proc.Natl.Acad.Sci.USA, 110, 2013

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