5SFC
 
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(cnn1C)C(Nc3nc2nc(cn2cc3)c4ccccc4)=O)C(N5CCC5)=O, micromolar IC50=2.191865 | | 分子名称: | 5-(azetidine-1-carbonyl)-1-methyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4-carboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2025-08-06 | | 実験手法 | X-RAY DIFFRACTION (2.18 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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6PC6
 | | E. coli 50S ribosome bound to compound 47 | | 分子名称: | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | 著者 | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | 登録日 | 2019-06-16 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-12-25 | | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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3CP9
 | | Crystal structure of the VEGFR2 kinase domain in complex with a pyridone inhibitor | | 分子名称: | 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one, Vascular endothelial growth factor receptor 2 | | 著者 | Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | 登録日 | 2008-03-31 | | 公開日 | 2008-06-17 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of Aryl Aminoquinazoline Pyridones as Potent, Selective, and Orally Efficacious Inhibitors of Receptor Tyrosine Kinase c-Kit.
J.Med.Chem., 51, 2008
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9MSR
 | | BDTX-1535 in complex with WT EGFR | | 分子名称: | Epidermal growth factor receptor, N-[4-(3-chloro-2-fluoroanilino)-7-{[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl}quinazolin-6-yl]-4-(morpholin-4-yl)butanamide | | 著者 | Damghani, T, Heppner, D.E. | | 登録日 | 2025-01-10 | | 公開日 | 2025-10-08 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Profiling and Optimizing Targeted Covalent Inhibitors through EGFR-Guided Studies.
J.Med.Chem., 68, 2025
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7H1N
 | | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with POB0120 | | 分子名称: | (2R)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one, (2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one, DIMETHYL SULFOXIDE, ... | | 著者 | Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F. | | 登録日 | 2024-04-03 | | 公開日 | 2024-05-08 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.407 Å) | | 主引用文献 | PanDDA analysis group deposition of ZIKV NS2B-NS3 protease
To Be Published
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3H0Z
 | | Aurora A in complex with a bisanilinopyrimidine | | 分子名称: | 4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl)benzamide, Serine/threonine-protein kinase 6 | | 著者 | Wiesmann, C, Ultsch, M.H, Cochran, A.G. | | 登録日 | 2009-04-10 | | 公開日 | 2009-07-07 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.92 Å) | | 主引用文献 | A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.
J.Med.Chem., 52, 2009
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5SGK
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH [C@@H]2(Cc1nc(cn1CC2)c3ccccc3C)NC(=O)c5c(C(=O)N4CCC4)cnn5C, micromolar IC50=0.007851 | | 分子名称: | 4-(azetidine-1-carbonyl)-1-methyl-N-[(4R,7R)-2-(2-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Benz, J, Flohr, A, Bleicher, 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 (2.13 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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6GCC
 | | Crystal structure of glutathione transferase Xi 3 mutant C56S from Trametes versicolor in complex with dextran-sulfate | | 分子名称: | 3,4-di-O-sulfo-alpha-D-glucopyranose-(1-6)-3,4-di-O-sulfo-alpha-D-altropyranose-(1-6)-1,2,3,4-tetra-O-sulfo-alpha-D-allopyranose, Glutathione transferase Xi 3 mutant C56S | | 著者 | Schwartz, M, Favier, F, Didierjean, C. | | 登録日 | 2018-04-17 | | 公開日 | 2018-08-29 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Trametes versicolor glutathione transferase Xi 3, a dual Cys-GST with catalytic specificities of both Xi and Omega classes.
FEBS Lett., 592, 2018
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5SIJ
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cnc(C)c2nc(nn12)CCc3nc(cn3C)c4ccccc4)C, micromolar IC50=0.00044725 | | 分子名称: | 5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine, 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 (2.55 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SJ3
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c(cc(s1)C(N2CCCCC2)=O)c(nn3c4ccc(Cl)cc4)C, micromolar IC50=0.143 | | 分子名称: | GLYCEROL, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Benz, J, Flohr, A, Brunner, M, 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 (2.1 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5CBL
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3H21
 | | Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | | 分子名称: | (2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid, Dihydropteroate synthase, SULFATE ION | | 著者 | Yun, M.-K, White, S.W. | | 登録日 | 2009-04-14 | | 公開日 | 2009-12-08 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Structural studies of pterin-based inhibitors of dihydropteroate synthase.
J.Med.Chem., 53, 2010
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5SH2
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(c1c(cnn1C)C(N2CCC2)=O)(=O)Nc3cc4c(cc3)sc(n4)N5CCOCC5, micromolar IC50=0.001856 | | 分子名称: | 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Benz, J, Flohr, A, 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 (2.19 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SKH
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1=CN(N=C(C1=O)c2ccnn2c3cc(ccc3)F)c4cc(ccc4)OC(F)(F)F, micromolar IC50=0.043256 | | 分子名称: | 3-[1-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one, CHLORIDE ION, GLYCEROL, ... | | 著者 | Joseph, C, Benz, J, Flohr, A, Rogers-Evans, M, 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 (2.1 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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6DB0
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5SER
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(cnn1C)C(=O)N(C)CCF)C(Nc3cc2nc(nn2cc3)c4ccccc4)=O, micromolar IC50=0.0009363 | | 分子名称: | MAGNESIUM ION, N~4~-(2-fluoroethyl)-N~4~,1-dimethyl-N~5~-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide, ZINC ION, ... | | 著者 | Joseph, C, Flohr, A, 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 (2.25 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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1K1E
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9HSD
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5SGD
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(c(c(COC)cn1)C(=O)Nc3cc2nc(nn2cc3)c4ccccc4)C, micromolar IC50=0.01444 | | 分子名称: | 4-(methoxymethyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide, 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 (2.54 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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3TMG
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3LGD
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6PJ1
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-4(AJ-74) | | 分子名称: | 1,2-ETHANEDIOL, 1-methylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, NS3/4A protease, ... | | 著者 | Zephyr, J, Schiffer, C.A. | | 登録日 | 2019-06-27 | | 公開日 | 2020-03-04 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
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4ACD
 | | GSK3b in complex with inhibitor | | 分子名称: | 3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE, GLYCOGEN SYNTHASE KINASE-3 BETA | | 著者 | Xue, Y, Ormo, M. | | 登録日 | 2011-12-15 | | 公開日 | 2012-05-16 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Discovery of novel potent and highly selective glycogen synthase kinase-3 beta (GSK3 beta ) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines.
J. Med. Chem., 55, 2012
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3GXO
 | | Structure of the Mitomycin 7-O-methyltransferase MmcR with bound Mitomycin A | | 分子名称: | CALCIUM ION, MmcR, S-ADENOSYL-L-HOMOCYSTEINE, ... | | 著者 | Singh, S, Chang, A, Bingman, C.A, Phillips Jr, G.N, Thorson, J.S. | | 登録日 | 2009-04-02 | | 公開日 | 2010-04-21 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structural characterization of the mitomycin 7-O-methyltransferase.
Proteins, 79, 2011
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5SIQ
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH [S](N3CCN(c2nc1ccccc1nc2CC)CC3)(c4ccc(cc4)C)(=O)=O, micromolar IC50=0.226614 | | 分子名称: | 2-ethyl-3-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]quinoxaline, GLYCEROL, MAGNESIUM ION, ... | | 著者 | Joseph, C, Benz, J, Flohr, A, Brunner, M, 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 (1.97 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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