4CWR
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![BU of 4cwr by Molmil](/molmil-images/mine/4cwr) | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 分子名称: | 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | 登録日 | 2014-04-03 | 公開日 | 2014-07-09 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4CWF
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![BU of 4cwf by Molmil](/molmil-images/mine/4cwf) | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 分子名称: | 5-propyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | 登録日 | 2014-04-02 | 公開日 | 2014-07-09 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4CWT
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![BU of 4cwt by Molmil](/molmil-images/mine/4cwt) | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 分子名称: | 2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | 登録日 | 2014-04-03 | 公開日 | 2014-07-09 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4CWQ
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![BU of 4cwq by Molmil](/molmil-images/mine/4cwq) | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 分子名称: | 2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | 登録日 | 2014-04-03 | 公開日 | 2014-07-09 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4G9C
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![BU of 4g9c by Molmil](/molmil-images/mine/4g9c) | Human B-Raf Kinase Domain bound to a Type II Pyrazolopyridine Inhibitor | 分子名称: | 3-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide, Serine/threonine-protein kinase B-raf | 著者 | Voegtli, W.C, Sturgis, H.L. | 登録日 | 2012-07-23 | 公開日 | 2012-11-14 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Pyrazolopyridine inhibitors of B-Raf(V600E). Part 4: Rational design and kinase selectivity profile of cell potent type II inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4DFN
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![BU of 4dfn by Molmil](/molmil-images/mine/4dfn) | Crystal structure of spleen tyrosine kinase complexed with an adamantylpyrazine inhibitor | 分子名称: | 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide, Tyrosine-protein kinase SYK | 著者 | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | 登録日 | 2012-01-24 | 公開日 | 2012-04-25 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | 主引用文献 | Pyrazine-based Syk kinase inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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1Y2F
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![BU of 1y2f by Molmil](/molmil-images/mine/1y2f) | Crystal Structure of ZipA with an inhibitor | 分子名称: | 4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3-CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE, Cell division protein zipA | 著者 | Mosyak, L, Rush, T.S. | 登録日 | 2004-11-22 | 公開日 | 2005-03-01 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction J.Med.Chem., 48, 2005
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2OHL
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![BU of 2ohl by Molmil](/molmil-images/mine/2ohl) | |
4EL0
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![BU of 4el0 by Molmil](/molmil-images/mine/4el0) | Crystal structure of GPb in complex with DK16 | 分子名称: | 3-(beta-D-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin-2(3H)-one, Glycogen phosphorylase, muscle form | 著者 | Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D. | 登録日 | 2012-04-10 | 公開日 | 2012-07-25 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | The binding of C5-alkynyl and alkylfurano[2,3-d]pyrimidine glucopyranonucleosides to glycogen phosphorylase b: Synthesis, biochemical and biological assessment. Eur.J.Med.Chem., 54, 2012
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2WZ5
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![BU of 2wz5 by Molmil](/molmil-images/mine/2wz5) | L38V SOD1 mutant complexed with L-methionine. | 分子名称: | COPPER (II) ION, METHIONINE, SULFATE ION, ... | 著者 | Antonyuk, S.V, Strange, R.W, Hasnain, S.S. | 登録日 | 2009-11-23 | 公開日 | 2010-12-08 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structural Discovery of Small Molecule Binding Sites in Cu-Zn Human Superoxide Dismutase Familial Amyotrophic Lateral Sclerosis Mutants Provides Insights for Lead Optimization. J.Med.Chem., 53, 2010
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5DCZ
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![BU of 5dcz by Molmil](/molmil-images/mine/5dcz) | |
3KEC
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![BU of 3kec by Molmil](/molmil-images/mine/3kec) | Crystal Structure of Human MMP-13 complexed with a phenyl-2H-tetrazole compound | 分子名称: | 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid, ACETOHYDROXAMIC ACID, CALCIUM ION, ... | 著者 | Shieh, H.-S, Pavlovsky, A.G, Collins, B, Schnute, M.E. | 登録日 | 2009-10-25 | 公開日 | 2010-11-10 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis. Bioorg.Med.Chem.Lett., 20, 2010
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1T3R
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![BU of 1t3r by Molmil](/molmil-images/mine/1t3r) | HIV protease wild-type in complex with TMC114 inhibitor | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, PHOSPHATE ION, protease RETROPEPSIN | 著者 | King, N.M, Prabu-Jeyabalan, M, Nalivaika, E.A, Wigernick, P.B, de Bethune, M.P, Schiffer, C.A. | 登録日 | 2004-04-27 | 公開日 | 2005-05-03 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Discovery and selection of TMC114, a next generation HIV-1 protease inhibitor J.Med.Chem., 48, 2005
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1Z6E
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![BU of 1z6e by Molmil](/molmil-images/mine/1z6e) | |
3GWT
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![BU of 3gwt by Molmil](/molmil-images/mine/3gwt) | |
2WYZ
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![BU of 2wyz by Molmil](/molmil-images/mine/2wyz) | L38V SOD1 mutant complexed with UMP | 分子名称: | COPPER (II) ION, SULFATE ION, SUPEROXIDE DISMUTASE [CU-ZN], ... | 著者 | Antonyuk, S.V, Strange, R.W, Hasnain, S.S. | 登録日 | 2009-11-20 | 公開日 | 2010-10-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structural Discovery of Small Molecule Binding Sites in Cu-Zn Human Superoxide Dismutase Familial Amyotrophic Lateral Sclerosis Mutants Provides Insights for Lead Optimization. J.Med.Chem., 53, 2010
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1ZVI
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![BU of 1zvi by Molmil](/molmil-images/mine/1zvi) | Rat Neuronal Nitric Oxide Synthase Oxygenase Domain | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric-oxide synthase, brain, ... | 著者 | Matter, H, Kumar, H.S, Fedorov, R, Frey, A, Kotsonis, P, Hartmann, E, Frohlich, L.G, Reif, A, Pfleiderer, W, Scheurer, P, Ghosh, D.K, Schlichting, I, Schmidt, H.H. | 登録日 | 2005-06-02 | 公開日 | 2005-08-02 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structural Analysis of Isoform-Specific Inhibitors Targeting the Tetrahydrobiopterin Binding Site of Human Nitric Oxide Synthases. J.Med.Chem., 48, 2005
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2WZ6
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![BU of 2wz6 by Molmil](/molmil-images/mine/2wz6) | G93A SOD1 mutant complexed with Quinazoline. | 分子名称: | 4-(4-METHYL-1,4-DIAZEPAN-1-YL)-2-(TRIFLUOROMETHYL)QUINAZOLINE, COPPER (II) ION, SULFATE ION, ... | 著者 | Antonyuk, S.V, Strange, R.W, Hasnain, S.S. | 登録日 | 2009-11-23 | 公開日 | 2010-12-08 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Structural Discovery of Small Molecule Binding Sites in Cu-Zn Human Superoxide Dismutase Familial Amyotrophic Lateral Sclerosis Mutants Provides Insights for Lead Optimization. J.Med.Chem., 53, 2010
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1T7J
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![BU of 1t7j by Molmil](/molmil-images/mine/1t7j) | crystal structure of inhibitor amprenavir in complex with a multi-drug resistant variant of HIV-1 protease (L63P/V82T/I84V) | 分子名称: | ACETATE ION, Pol Polyprotein, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | 著者 | King, N.M, Prabu-Jeyabalan, M, Nalivaika, E.A, Wigerinck, P.B.T.P, De Bethune, M.-P, Schiffer, C.A. | 登録日 | 2004-05-10 | 公開日 | 2005-05-10 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery and selection of TMC114, a next generation HIV-1 protease inhibitor J.Med.Chem., 48, 2005
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3KEK
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![BU of 3kek by Molmil](/molmil-images/mine/3kek) | Crystal Structure of Human MMP-13 complexed with a (pyridin-4-yl)-2H-tetrazole compound | 分子名称: | CALCIUM ION, Collagenase 3, ZINC ION, ... | 著者 | Shieh, H.-S, Collins, B, Schnute, M.E. | 登録日 | 2009-10-26 | 公開日 | 2010-11-10 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis. Bioorg.Med.Chem.Lett., 20, 2009
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4JOA
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![BU of 4joa by Molmil](/molmil-images/mine/4joa) | Crystal Structure of Human Anaplastic Lymphoma Kinase in complex with 7-azaindole based inhibitor | 分子名称: | 3-[1-(2,5-difluorobenzyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine, ALK tyrosine kinase receptor | 著者 | Hosahalli, S, Krishnamurthy, N.R, Lakshminarasimhan, A. | 登録日 | 2013-03-18 | 公開日 | 2013-07-17 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Discovery of 7-azaindole based anaplastic lymphoma kinase (ALK) inhibitors: wild type and mutant (L1196M) active compounds with unique binding mode Bioorg.Med.Chem.Lett., 23, 2013
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3KEJ
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![BU of 3kej by Molmil](/molmil-images/mine/3kej) | Crystal Structure of Human MMP-13 complexed with a (pyridin-4-yl)-2H-tetrazole compound | 分子名称: | 4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-tetrazol-2-yl)methyl]benzoic acid, CALCIUM ION, Collagenase 3, ... | 著者 | Shieh, H.-S, Collins, B, Schnute, M.E. | 登録日 | 2009-10-26 | 公開日 | 2010-11-10 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis. Bioorg.Med.Chem.Lett., 20, 2010
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2WZ0
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![BU of 2wz0 by Molmil](/molmil-images/mine/2wz0) | L38V SOD1 mutant complexed with aniline. | 分子名称: | 2-METHOXY-5-METHYLANILINE, COPPER (II) ION, D-SERINE, ... | 著者 | Antonyuk, S, Strange, R.W, Hasnain, S.S. | 登録日 | 2009-11-20 | 公開日 | 2010-12-08 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Structural Discovery of Small Molecule Binding Sites in Cu-Zn Human Superoxide Dismutase Familial Amyotrophic Lateral Sclerosis Mutants Provides Insights for Lead Optimization. J.Med.Chem., 53, 2010
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1T4E
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![BU of 1t4e by Molmil](/molmil-images/mine/1t4e) | Structure of Human MDM2 in complex with a Benzodiazepine Inhibitor | 分子名称: | (4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID, Ubiquitin-protein ligase E3 Mdm2 | 著者 | Grasberger, B.L, Schubert, C, Koblish, H.K, Carver, T.E, Franks, C.F, Zhao, S.Y, Lu, T, LaFrance, L.V, Parks, D.J. | 登録日 | 2004-04-29 | 公開日 | 2005-02-08 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Discovery and cocrystal structure of benzodiazepinedione HDM2 antagonists that activate p53 in cells J.Med.Chem., 48, 2005
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1T7I
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![BU of 1t7i by Molmil](/molmil-images/mine/1t7i) | The structural and thermodynamic basis for the binding of TMC114, a next-generation HIV-1 protease inhibitor. | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, PHOSPHATE ION, ... | 著者 | King, N.M, Prabu-Jeyabalan, M, Nalivaika, E.A, Wigerinck, P.B.T.P, De Bethune, M.-P, Schiffer, C.A. | 登録日 | 2004-05-10 | 公開日 | 2005-05-10 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Discovery and selection of TMC114, a next generation HIV-1 protease inhibitor J.Med.Chem., 48, 2005
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