7TLL
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![BU of 7tll by Molmil](/molmil-images/mine/7tll) | Structure of SARS-CoV-2 Mpro Omicron P132H in complex with Nirmatrelvir (PF-07321332) | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Greasley, S.E, Ferre, R.A, Plotnikova, O, Liu, W, Stewart, A.E. | Deposit date: | 2022-01-18 | Release date: | 2022-01-26 | Last modified: | 2022-06-15 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants. J.Biol.Chem., 298, 2022
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8V4U
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7KJS
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![BU of 7kjs by Molmil](/molmil-images/mine/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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7LMC
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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) | Descriptor: | (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)propyl phosphate, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Parge, H, Ferre, R.A, Greasley, S, Matthews, D. | Deposit date: | 2009-08-05 | Release date: | 2009-09-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Structure-based design of novel human Pin1 inhibitors (I). Bioorg.Med.Chem.Lett., 19, 2009
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3JYJ
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![BU of 3jyj by Molmil](/molmil-images/mine/3jyj) | Structure-Based Design of Novel PIN1 Inhibitors (II) | Descriptor: | (2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Greasley, S.E, Ferre, R.A. | Deposit date: | 2009-09-21 | Release date: | 2010-04-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structure-based design of novel human Pin1 inhibitors (II). Bioorg.Med.Chem.Lett., 20, 2010
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3I6C
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![BU of 3i6c by Molmil](/molmil-images/mine/3i6c) | Structure-Based Design of Novel PIN1 Inhibitors (II) | Descriptor: | 3-fluoro-N-(naphthalen-2-ylcarbonyl)-D-phenylalanine, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Greasley, S.E, Ferre, R.A. | Deposit date: | 2009-07-06 | Release date: | 2010-04-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure-based design of novel human Pin1 inhibitors (II). Bioorg.Med.Chem.Lett., 20, 2010
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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 | 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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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 | 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
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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 | 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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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 | 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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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. | 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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3FW3
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![BU of 3fw3 by Molmil](/molmil-images/mine/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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3F7U
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![BU of 3f7u by Molmil](/molmil-images/mine/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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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 | Descriptor: | (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 | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2016-12-07 | Release date: | 2017-07-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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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5UWD
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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 | 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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