4TYO
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![BU of 4tyo by Molmil](/molmil-images/mine/4tyo) | PPIase in complex with a non-phosphate small molecule inhibitor. | 分子名称: | 3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine, GLYCEROL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 著者 | Greasley, S.E, Ferre, R.A. | 登録日 | 2014-07-08 | 公開日 | 2014-08-20 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Structure-based design of novel human Pin1 inhibitors (III): Optimizing affinity beyond the phosphate recognition pocket. Bioorg.Med.Chem.Lett., 24, 2014
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3IK8
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3IKG
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![BU of 3ikg by Molmil](/molmil-images/mine/3ikg) | Structure-Based Design of Novel PIN1 Inhibitors (I) | 分子名称: | (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)propyl phosphate, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 著者 | Parge, H, Ferre, R.A, Greasley, S, Matthews, D. | 登録日 | 2009-08-05 | 公開日 | 2009-09-22 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Structure-based design of novel human Pin1 inhibitors (I). Bioorg.Med.Chem.Lett., 19, 2009
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3F7B
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![BU of 3f7b by Molmil](/molmil-images/mine/3f7b) | Crystal Structure of soluble domain of CA4 in complex with small molecule. | 分子名称: | Carbonic anhydrase 4, N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide, ZINC ION | 著者 | Greasley, S.E, Ferre, R.A.A, Pauly, T.A, Paz, R. | 登録日 | 2008-11-07 | 公開日 | 2009-09-22 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation. Bioorg.Med.Chem., 18, 2010
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1XR7
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![BU of 1xr7 by Molmil](/molmil-images/mine/1xr7) | Crystal structure of RNA-dependent RNA Polymerase 3D from human rhinovirus serotype 16 | 分子名称: | Genome polyprotein | 著者 | Love, R.A, Maegley, K.A, Yu, X, Ferre, R.A, Lingardo, L.K, Diehl, W, Parge, H.E, Dragovich, P.S, Fuhrman, S.A. | 登録日 | 2004-10-13 | 公開日 | 2004-10-26 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | The Crystal Structure of the RNA-Dependent RNA Polymerase from Human Rhinovirus: A Dual-Function Target for Common Cold Antiviral Therapy Structure, 12, 2004
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1XR5
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![BU of 1xr5 by Molmil](/molmil-images/mine/1xr5) | Crystal Structure of the RNA-dependent RNA Polymerase 3D from human rhinovirus serotype 14 | 分子名称: | Genome polyprotein, SAMARIUM (III) ION | 著者 | Love, R.A, Maegley, K.A, Yu, X, Ferre, R.A, Lingardo, L.K, Diehl, W, Parge, H.E, Dragovich, P.S, Fuhrman, S.A. | 登録日 | 2004-10-13 | 公開日 | 2004-10-26 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | The Crystal Structure of the RNA-Dependent RNA Polymerase from Human Rhinovirus: A Dual-Function Target for Common Cold Antiviral Therapy Structure, 12, 2004
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1XR6
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![BU of 1xr6 by Molmil](/molmil-images/mine/1xr6) | Crystal Structure of RNA-dependent RNA Polymerase 3D from human rhinovirus serotype 1B | 分子名称: | Genome polyprotein, POTASSIUM ION | 著者 | Love, R.A, Maegley, K.A, Yu, X, Ferre, R.A, Lingardo, L.K, Diehl, W, Parge, H.E, Dragovich, P.S, Fuhrman, S.A. | 登録日 | 2004-10-13 | 公開日 | 2004-10-26 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | The Crystal Structure of the RNA-Dependent RNA Polymerase from Human Rhinovirus: A Dual-Function Target for Common Cold Antiviral Therapy Structure, 12, 2004
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5L2I
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![BU of 5l2i by Molmil](/molmil-images/mine/5l2i) | The X-ray co-crystal structure of human CDK6 and Palbociclib. | 分子名称: | 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE, Cyclin-dependent kinase 6 | 著者 | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | 登録日 | 2016-08-01 | 公開日 | 2016-08-24 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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5L2S
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![BU of 5l2s by Molmil](/molmil-images/mine/5l2s) | The X-ray co-crystal structure of human CDK6 and Abemaciclib. | 分子名称: | Cyclin-dependent kinase 6, N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine | 著者 | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | 登録日 | 2016-08-02 | 公開日 | 2016-08-24 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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5L2W
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![BU of 5l2w by Molmil](/molmil-images/mine/5l2w) | The X-ray co-crystal structure of human CDK2/CyclinE and Dinaciclib. | 分子名称: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1, ... | 著者 | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | 登録日 | 2016-08-02 | 公開日 | 2016-08-24 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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5L2T
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![BU of 5l2t by Molmil](/molmil-images/mine/5l2t) | The X-ray co-crystal structure of human CDK6 and Ribociclib. | 分子名称: | 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Cyclin-dependent kinase 6 | 著者 | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | 登録日 | 2016-08-02 | 公開日 | 2016-08-24 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | 主引用文献 | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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5UGC
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![BU of 5ugc by Molmil](/molmil-images/mine/5ugc) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | 分子名称: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | 著者 | Gajiwala, K.S, Ferre, R.A. | 登録日 | 2017-01-08 | 公開日 | 2017-03-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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5UG8
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![BU of 5ug8 by Molmil](/molmil-images/mine/5ug8) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | 分子名称: | Epidermal growth factor receptor, GLYCEROL, N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, ... | 著者 | Gajiwala, K.S, Ferre, R.A. | 登録日 | 2017-01-07 | 公開日 | 2017-03-22 | 最終更新日 | 2017-04-26 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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3I6C
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5U6C
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![BU of 5u6c by Molmil](/molmil-images/mine/5u6c) | Crystal structure of the Mer kinase domain in complex with a macrocyclic inhibitor | 分子名称: | (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, Tyrosine-protein kinase Mer | 著者 | Gajiwala, K.S, Ferre, R.A. | 登録日 | 2016-12-07 | 公開日 | 2017-07-26 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase. J. Biol. Chem., 292, 2017
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5UG9
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![BU of 5ug9 by Molmil](/molmil-images/mine/5ug9) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | 分子名称: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | 著者 | Gajiwala, K.S, Ferre, R.A. | 登録日 | 2017-01-07 | 公開日 | 2017-03-22 | 最終更新日 | 2018-10-10 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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5UGA
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![BU of 5uga by Molmil](/molmil-images/mine/5uga) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium | 分子名称: | 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium, Epidermal growth factor receptor, GLYCEROL, ... | 著者 | Gajiwala, K.S, Ferre, R.A. | 登録日 | 2017-01-07 | 公開日 | 2017-03-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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5UGB
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4I21
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![BU of 4i21 by Molmil](/molmil-images/mine/4i21) | Crystal structure of L858R + T790M EGFR kinase domain in complex with MIG6 peptide | 分子名称: | ERBB receptor feedback inhibitor 1, Epidermal growth factor receptor | 著者 | Gajiwala, K.S, Feng, J, Ferre, R, Ryan, K, Brodsky, O, Stewart, A. | 登録日 | 2012-11-21 | 公開日 | 2013-01-16 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3.37 Å) | 主引用文献 | Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition. Structure, 21, 2013
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4I1Z
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![BU of 4i1z by Molmil](/molmil-images/mine/4i1z) | Crystal structure of the monomeric (V948R) form of the gefitinib/erlotinib resistant EGFR kinase domain L858R+T790M | 分子名称: | Epidermal growth factor receptor | 著者 | Gajiwala, K.S, Feng, J, Ferre, R, Ryan, K, Brodsky, O, Stewart, A. | 登録日 | 2012-11-21 | 公開日 | 2013-01-16 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition. Structure, 21, 2013
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4I20
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![BU of 4i20 by Molmil](/molmil-images/mine/4i20) | Crystal structure of monomeric (V948R) primary oncogenic mutant L858R EGFR kinase domain | 分子名称: | Epidermal growth factor receptor | 著者 | Gajiwala, K.S, Feng, J, Ferre, R, Ryan, K, Brodsky, O, Stewart, A. | 登録日 | 2012-11-21 | 公開日 | 2013-01-16 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3.34 Å) | 主引用文献 | Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition. Structure, 21, 2013
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4I24
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![BU of 4i24 by Molmil](/molmil-images/mine/4i24) | Structure of T790M EGFR kinase domain co-crystallized with dacomitinib | 分子名称: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide, Epidermal growth factor receptor | 著者 | Gajiwala, K.S, Feng, J, Ferre, R, Ryan, K, Brodsky, O, Stewart, A. | 登録日 | 2012-11-21 | 公開日 | 2013-01-16 | 最終更新日 | 2013-02-27 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition. Structure, 21, 2013
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4I22
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![BU of 4i22 by Molmil](/molmil-images/mine/4i22) | Structure of the monomeric (V948R)gefitinib/erlotinib resistant double mutant (L858R+T790M) EGFR kinase domain co-crystallized with gefitinib | 分子名称: | Epidermal growth factor receptor, Gefitinib, SULFATE ION | 著者 | Gajiwala, K.S, Feng, J, Ferre, R, Ryan, K, Brodsky, O, Stewart, A. | 登録日 | 2012-11-21 | 公開日 | 2013-01-16 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition. Structure, 21, 2013
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3IKD
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![BU of 3ikd by Molmil](/molmil-images/mine/3ikd) | Structure-Based Design of Novel PIN1 Inhibitors (I) | 分子名称: | (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 著者 | Matthews, D, Greasley, S, Ferre, R, Parge, H. | 登録日 | 2009-08-05 | 公開日 | 2009-09-22 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-based design of novel human Pin1 inhibitors (I). Bioorg.Med.Chem.Lett., 19, 2009
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1P33
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![BU of 1p33 by Molmil](/molmil-images/mine/1p33) | Pteridine reductase from Leishmania tarentolae complex with NADPH and MTX | 分子名称: | METHOTREXATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1 | 著者 | Zhao, H, Bray, T, Ouellette, M, Zhao, M, Ferre, R.A, Matthews, D, Whiteley, J.M, Varughese, K.I. | 登録日 | 2003-04-16 | 公開日 | 2003-09-02 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2.86 Å) | 主引用文献 | Structure of pteridine reductase (PTR1) from Leishmania tarentolae. Acta Crystallogr.,Sect.D, 59, 2003
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