7LMC
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5L2S
| The X-ray co-crystal structure of human CDK6 and Abemaciclib. | Descriptor: | 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 | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | Deposit date: | 2016-08-02 | Release date: | 2016-08-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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5L2W
| The X-ray co-crystal structure of human CDK2/CyclinE and Dinaciclib. | Descriptor: | 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, ... | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | Deposit date: | 2016-08-02 | Release date: | 2016-08-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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5L2T
| The X-ray co-crystal structure of human CDK6 and Ribociclib. | Descriptor: | 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 | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | Deposit date: | 2016-08-02 | Release date: | 2016-08-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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1CQQ
| TYPE 2 RHINOVIRUS 3C PROTEASE WITH AG7088 INHIBITOR | Descriptor: | 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER, TYPE 2 RHINOVIRUS 3C PROTEASE | Authors: | Matthews, D, Ferre, R.A. | Deposit date: | 1999-08-10 | Release date: | 1999-09-20 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-assisted design of mechanism-based irreversible inhibitors of human rhinovirus 3C protease with potent antiviral activity against multiple rhinovirus serotypes. Proc.Natl.Acad.Sci.USA, 96, 1999
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3F7B
| Crystal Structure of soluble domain of CA4 in complex with small molecule. | Descriptor: | Carbonic anhydrase 4, N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide, ZINC ION | Authors: | Greasley, S.E, Ferre, R.A.A, Pauly, T.A, Paz, R. | Deposit date: | 2008-11-07 | Release date: | 2009-09-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | 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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3F7U
| Crystal Structure of soluble domain of CA4 in complex with small molecule. | Descriptor: | Carbonic anhydrase 4, N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide, ZINC ION | Authors: | Pauly, T.A, Ferre, R.A.A, Greasley, S.E, Paz, R. | Deposit date: | 2008-11-10 | Release date: | 2009-09-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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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3FW3
| Crystal Structure of soluble domain of CA4 in complex with Dorzolamide | Descriptor: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 4, SULFATE ION, ... | Authors: | Greasley, S.E, Ferre, R.A.A, Paz, R, Wickersham, J. | Deposit date: | 2009-01-16 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | 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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5L2I
| The X-ray co-crystal structure of human CDK6 and Palbociclib. | Descriptor: | 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 | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | Deposit date: | 2016-08-01 | Release date: | 2016-08-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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1XR6
| Crystal Structure of RNA-dependent RNA Polymerase 3D from human rhinovirus serotype 1B | Descriptor: | Genome polyprotein, POTASSIUM ION | Authors: | 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. | Deposit date: | 2004-10-13 | Release date: | 2004-10-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 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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1XR7
| Crystal structure of RNA-dependent RNA Polymerase 3D from human rhinovirus serotype 16 | Descriptor: | Genome polyprotein | Authors: | 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. | Deposit date: | 2004-10-13 | Release date: | 2004-10-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 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
| Crystal Structure of the RNA-dependent RNA Polymerase 3D from human rhinovirus serotype 14 | Descriptor: | Genome polyprotein, SAMARIUM (III) ION | Authors: | 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. | Deposit date: | 2004-10-13 | Release date: | 2004-10-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 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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6XHL
| Covalent complex of SARS-CoV main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Descriptor: | 3C-like proteinase, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Authors: | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | Deposit date: | 2020-06-19 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.471 Å) | Cite: | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
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6XHN
| Covalent complex of SARS-CoV main protease with 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | Descriptor: | (3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate, 1,2-ETHANEDIOL, 3C-like proteinase | Authors: | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | Deposit date: | 2020-06-19 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.377 Å) | Cite: | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
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6XHM
| Covalent complex of SARS-CoV-2 main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Authors: | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | Deposit date: | 2020-06-19 | Release date: | 2020-07-08 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.406 Å) | Cite: | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
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6XHO
| Covalent complex of SARS-CoV main protease with ethyl (4R)-4-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-leucyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | Authors: | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | Deposit date: | 2020-06-19 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.446 Å) | Cite: | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
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8V4U
| Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | Descriptor: | 3C-like proteinase nsp5, N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide | Authors: | Greasley, S.E, Ferre, R.A, Liu, W. | Deposit date: | 2023-11-29 | Release date: | 2024-05-15 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.819 Å) | Cite: | A Second-Generation Oral SARS-CoV-2 Main Protease Inhibitor Clinical Candidate for the Treatment of COVID-19. J.Med.Chem., 67, 2024
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7KJS
| Crystal structure of CDK2/cyclin E in complex with PF-06873600 | Descriptor: | 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | Authors: | McTigue, M.A, He, Y, Ferre, R.A. | Deposit date: | 2020-10-26 | Release date: | 2021-06-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.187 Å) | Cite: | Discovery of PF-06873600, a CDK2/4/6 Inhibitor for the Treatment of Cancer. J.Med.Chem., 64, 2021
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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 | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-07 | Release date: | 2017-03-22 | Last modified: | 2018-10-10 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | 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
| 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 | Descriptor: | 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, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-07 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | 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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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 | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-08 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | 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
| 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 | Descriptor: | 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, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-07 | Release date: | 2017-03-22 | Last modified: | 2017-04-26 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | 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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1P33
| Pteridine reductase from Leishmania tarentolae complex with NADPH and MTX | Descriptor: | METHOTREXATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1 | Authors: | Zhao, H, Bray, T, Ouellette, M, Zhao, M, Ferre, R.A, Matthews, D, Whiteley, J.M, Varughese, K.I. | Deposit date: | 2003-04-16 | Release date: | 2003-09-02 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Structure of pteridine reductase (PTR1) from Leishmania tarentolae. Acta Crystallogr.,Sect.D, 59, 2003
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3SC1
| Novel Isoquinolone PDK1 Inhibitors Discovered through Fragment-Based Lead Discovery | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one, GLYCEROL, ... | Authors: | Greasley, S.E, Ferre, R.-A, Krauss, M, Cronin, C. | Deposit date: | 2011-06-06 | Release date: | 2011-10-26 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Novel isoquinolone PDK1 inhibitors discovered through fragment-based lead discovery. J Comput Aided Mol Des, 25, 2011
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