3IQ7
 
 | | Crystal Structure of human Haspin in complex with 5-Iodotubercidin | | 分子名称: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 1,2-ETHANEDIOL, IODIDE ION, ... | | 著者 | Filippakopoulos, P, Eswaran, J, Keates, T, Burgess-Brown, N, Fedorov, O, Pike, A.C.W, Von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2009-08-19 | | 公開日 | 2009-09-08 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure and functional characterization of the atypical human kinase haspin.
Proc.Natl.Acad.Sci.USA, 106, 2009
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3PZ4
 | | Crystal structure of FTase(ALPHA-subunit; BETA-subunit DELTA C10) in complex with BMS3 and lipid substrate FPP | | 分子名称: | (3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile, FARNESYL DIPHOSPHATE, Protein farnesyltransferase subunit beta, ... | | 著者 | Guo, Z, Bon, R.S, Stigter, E.A, Waldmann, H, Alexandrov, K, Blankenfeldt, W, Goody, R.S. | | 登録日 | 2010-12-14 | | 公開日 | 2011-05-11 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure-Guided Development of Selective RabGGTase Inhibitors.
Angew.Chem.Int.Ed.Engl., 50, 2011
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3FJS
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7HCL
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000341 | | 分子名称: | 2-[2-(6-methyl-4-oxothieno[2,3-d][1,2,3]triazin-3(4H)-yl)ethyl]-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione, Non-structural protein 3 | | 著者 | Correy, G.J, Fraser, J.S. | | 登録日 | 2024-08-15 | | 公開日 | 2025-06-11 | | 実験手法 | X-RAY DIFFRACTION (0.98 Å) | | 主引用文献 | Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
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4ASX
 | | Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with dihydro-Bauerine C | | 分子名称: | 1,2-ETHANEDIOL, 7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one, ACTIVIN RECEPTOR TYPE-2A | | 著者 | Williams, E, Chaikuad, A, Canning, P, Kochan, G, Mahajan, P, Cooper, C.D.O, Beltrami, A, Krojer, T, Pohl, B, Bracher, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Bullock, A. | | 登録日 | 2012-05-03 | | 公開日 | 2012-05-23 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Crystal Structure of Activin Receptor Type-Iia (Acvr2A) Kinase Domain in Complex with a Beta- Carboline Inhibitor
To be Published
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7EHW
 | | BRD4-BD1 in complex with LT-642-602 | | 分子名称: | 1-[4-ethyl-2-methyl-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyrrol-3-yl]ethanone, Bromodomain-containing protein 4 | | 著者 | Zheng, W, Kong, B, Tang, W, Zhu, J, Chen, Y. | | 登録日 | 2021-03-30 | | 公開日 | 2022-03-30 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | BRD4-BD1 in complex with LT-642-602
To Be Published
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7HEK
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4IFG
 | | Crystal structure of TgCDPK1 with inhibitor bound | | 分子名称: | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, Calmodulin-domain protein kinase 1, UNKNOWN ATOM OR ION | | 著者 | El Bakkouri, M, Tempel, W, Crandall, I, Massad, T, Loppnau, P, Graslund, S, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kain, K, Hui, R, Structural Genomics Consortium (SGC) | | 登録日 | 2012-12-14 | | 公開日 | 2014-04-16 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Crystal structure of TgCDPK1 with inhibitor bound
To be Published
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7EIG
 | | BRD4-BD1 in complex with LT-730-903 | | 分子名称: | 1-[5-(5-azanyl-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone, Bromodomain-containing protein 4 | | 著者 | Zheng, W, Kong, B, Tang, W, Zhu, J, Chen, Y. | | 登録日 | 2021-03-31 | | 公開日 | 2022-04-06 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | BRD4-BD1 in complex with LT-730-903
To Be Published
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4QC6
 | | Crystal structure of aminoglycoside 6'-acetyltransferase-Ie | | 分子名称: | (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphaheptadecane-17-sulfinic acid 3,5-dioxide (non-preferred name), Bifunctional AAC/APH, FORMIC ACID, ... | | 著者 | Smith, C.A, Toth, M, Weiss, T.M, Frase, H, Vakulenko, S.B. | | 登録日 | 2014-05-09 | | 公開日 | 2014-10-22 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Structure of the bifunctional aminoglycoside-resistance enzyme AAC(6')-Ie-APH(2'')-Ia revealed by crystallographic and small-angle X-ray scattering analysis.
Acta Crystallogr.,Sect.D, 70, 2014
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4QCL
 | | Crystal structure of the catalytic core of human DNA polymerase alpha in ternary complex with an RNA-primed DNA template and dCTP | | 分子名称: | 1,2-ETHANEDIOL, 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, DNA TEMPLATE, ... | | 著者 | Baranovskiy, A.G, Suwa, Y, Babayeva, N.D, Gu, J, Tahirov, T.H. | | 登録日 | 2014-05-12 | | 公開日 | 2014-11-26 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Activity and fidelity of human DNA polymerase alpha depend on primer structure
J.Biol.Chem., 2018
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7HCY
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003701 | | 分子名称: | (1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethane-1,2-diol, CHLORIDE ION, Non-structural protein 3, ... | | 著者 | Correy, G.J, Fraser, J.S. | | 登録日 | 2024-08-15 | | 公開日 | 2025-06-11 | | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | | 主引用文献 | Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
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5NW4
 | | Human cytoplasmic dynein-1 bound to dynactin and an N-terminal construct of BICD2 | | 分子名称: | Arp1, Arp11, BICD2N, ... | | 著者 | Zhang, K, Foster, H.E, Carter, A.P. | | 登録日 | 2017-05-05 | | 公開日 | 2017-08-02 | | 最終更新日 | 2024-11-13 | | 実験手法 | ELECTRON MICROSCOPY (8.7 Å) | | 主引用文献 | Cryo-EM Reveals How Human Cytoplasmic Dynein Is Auto-inhibited and Activated.
Cell, 169, 2017
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5SGE
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c(cccc1)NC(n3c2ncc3)=O, micromolar IC50=7.776412 | | 分子名称: | (4R,10aP)-imidazo[1,2-c]quinazolin-5(6H)-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Benz, J, Flohr, A, Hunkeler, W, Rudolph, M.G. | | 登録日 | 2022-02-01 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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4AS8
 | | X-ray structure of the cyan fluorescent protein Cerulean cryoprotected with ethylene glycol | | 分子名称: | 1,2-ETHANEDIOL, GREEN FLUORESCENT PROTEIN, MAGNESIUM ION | | 著者 | von Stetten, D, Batot, G, Noirclerc-Savoye, M, Royant, A. | | 登録日 | 2012-04-29 | | 公開日 | 2012-10-31 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | | 主引用文献 | Alteration of Fluorescent Protein Spectroscopic Properties Upon Cryoprotection
Acta Crystallogr.,Sect.D, 68, 2012
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5SGL
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccc(cc1)[C@H](OCC)C(=O)NN=Cc2cc(c(Br)c(c2)OC)OC)n3nccc3, micromolar IC50=0.001626 | | 分子名称: | (2S)-N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-ethoxy-2-[4-(1H-pyrazol-1-yl)phenyl]acetohydrazide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Benz, J, Flohr, A, Groebke-Zbinden, K, Rudolph, M.G. | | 登録日 | 2022-02-01 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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3ICH
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7E7C
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5O7C
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based inhibitor | | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, 2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Bertoletti, N, Braun, F, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | | 登録日 | 2017-06-08 | | 公開日 | 2018-06-06 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
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5SGR
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(ccc1)c2cn(c(n2)COc4nc3cc(ccc3nc4Cl)C)C, micromolar IC50=0.005058 | | 分子名称: | 2-chloro-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]quinoxaline, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Benz, J, Flohr, A, Groebke-Zbinden, K, Rudolph, M.G. | | 登録日 | 2022-02-01 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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3F3W
 | | Drug resistant cSrc kinase domain in complex with inhibitor RL45 (Type II) | | 分子名称: | 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, Proto-oncogene tyrosine-protein kinase Src | | 著者 | Grutter, C, Kluter, S, Getlik, M, Rauh, D. | | 登録日 | 2008-10-31 | | 公開日 | 2009-06-02 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc
J.Med.Chem., 52, 2009
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1NOU
 | | Native human lysosomal beta-hexosaminidase isoform B | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, SULFATE ION, ... | | 著者 | Mark, B.L, Mahuran, D.J, Cherney, M.M, Zhao, D, Knapp, S, James, M.N.G. | | 登録日 | 2003-01-16 | | 公開日 | 2003-04-08 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Crystal structure of Human beta-hexosaminidase B: Understanding the molecular basis of Sandhoff and Tay-Sachs disease
J.Mol.Biol., 327, 2003
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5SEA
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccnn1c2ccccc2)NC(c3c(ccc(n3)C4CC4)Nc5cncnc5)=O, micromolar IC50=0.000866 | | 分子名称: | 6-cyclopropyl-N-(1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SFU
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(Nc1cncnc1)ccc(n2)C3CC3)C(Nc5c(C(N4CCCC4)=O)ccnc5)=O, micromolar IC50=0.018722 | | 分子名称: | 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[4-(pyrrolidine-1-carbonyl)pyridin-3-yl]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SG9
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nc(n1)C=Cc3nc2ccccc2cc3)C)N4CCCC4, micromolar IC50=0.536555 | | 分子名称: | 2-{(E)-2-[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]ethenyl}quinoline, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Benz, J, Flohr, A, Neidhart, W, Rudolph, M.G. | | 登録日 | 2022-02-01 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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