6XHL
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![BU of 6xhl by Molmil](/molmil-images/mine/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
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![BU of 6xhn by Molmil](/molmil-images/mine/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
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![BU of 6xhm by Molmil](/molmil-images/mine/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: | 2023-10-18 | 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
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![BU of 6xho by Molmil](/molmil-images/mine/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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4W2R
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![BU of 4w2r by Molmil](/molmil-images/mine/4w2r) | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | Descriptor: | 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | Deposit date: | 2017-09-25 | Release date: | 2017-12-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497). J. Med. Chem., 61, 2018
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3IL5
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![BU of 3il5 by Molmil](/molmil-images/mine/3il5) | Structure of E. faecalis FabH in complex with 2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)benzoic acid | Descriptor: | 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 3 | Authors: | Gajiwala, K.S, Margosiak, S, Lu, J, Cortez, J, Su, Y, Nie, Z, Appelt, K. | Deposit date: | 2009-08-06 | Release date: | 2009-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme. Febs Lett., 583, 2009
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3IL6
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![BU of 3il6 by Molmil](/molmil-images/mine/3il6) | Structure of E. faecalis FabH in complex with 2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxybenzoyl}amino)benzoic acid | Descriptor: | 2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyphenyl}carbonyl)amino]benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 3, SULFATE ION | Authors: | Gajiwala, K.S, Margosiak, S, Lu, J, Cortez, J, Su, Y, Nie, Z, Appelt, K. | Deposit date: | 2009-08-06 | Release date: | 2009-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme. Febs Lett., 583, 2009
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3IL9
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![BU of 3il9 by Molmil](/molmil-images/mine/3il9) | Structure of E. coli FabH | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 3 | Authors: | Gajiwala, K.S, Margosiak, S, Lu, J, Cortez, J, Su, Y, Nie, Z, Appelt, K. | Deposit date: | 2009-08-06 | Release date: | 2009-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme. Febs Lett., 583, 2009
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3IL7
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![BU of 3il7 by Molmil](/molmil-images/mine/3il7) | Crystal structure of S. aureus FabH | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 3 | Authors: | Gajiwala, K.S, Margosiak, S, Lu, J, Cortez, J, Su, Y, Nie, Z, Appelt, K. | Deposit date: | 2009-08-06 | Release date: | 2009-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme. Febs Lett., 583, 2009
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3IL3
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![BU of 3il3 by Molmil](/molmil-images/mine/3il3) | Structure of Haemophilus influenzae FabH | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 3 | Authors: | Gajiwala, K.S, Margosiak, S, Lu, J, Cortez, J, Su, Y, Nie, Z, Appelt, K. | Deposit date: | 2009-08-06 | Release date: | 2009-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme. Febs Lett., 583, 2009
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3IL4
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![BU of 3il4 by Molmil](/molmil-images/mine/3il4) | Structure of E. faecalis FabH in complex with acetyl CoA | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 3, ACETYL COENZYME *A | Authors: | Gajiwala, K.S, Margosiak, S, Lu, J, Cortez, J, Su, Y, Nie, Z, Appelt, K. | Deposit date: | 2009-08-06 | Release date: | 2009-08-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme. Febs Lett., 583, 2009
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4I23
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![BU of 4i23 by Molmil](/molmil-images/mine/4i23) | Crystal structure of the wild-type EGFR kinase domain in complex with dacomitinib (soaked) | Descriptor: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide, Epidermal growth factor receptor | Authors: | Gajiwala, K.S, Feng, J, Ferre, R, Ryan, K, Brodsky, O, Stewart, A. | Deposit date: | 2012-11-21 | Release date: | 2013-01-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition. Structure, 21, 2013
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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 | Descriptor: | ERBB receptor feedback inhibitor 1, Epidermal growth factor receptor | Authors: | Gajiwala, K.S, Feng, J, Ferre, R, Ryan, K, Brodsky, O, Stewart, A. | Deposit date: | 2012-11-21 | Release date: | 2013-01-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.37 Å) | Cite: | 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 | Descriptor: | Epidermal growth factor receptor | Authors: | Gajiwala, K.S, Feng, J, Ferre, R, Ryan, K, Brodsky, O, Stewart, A. | Deposit date: | 2012-11-21 | Release date: | 2013-01-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.34 Å) | Cite: | 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 | Descriptor: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide, Epidermal growth factor receptor | Authors: | Gajiwala, K.S, Feng, J, Ferre, R, Ryan, K, Brodsky, O, Stewart, A. | Deposit date: | 2012-11-21 | Release date: | 2013-01-16 | Last modified: | 2013-02-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 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 | Descriptor: | Epidermal growth factor receptor | Authors: | Gajiwala, K.S, Feng, J, Ferre, R, Ryan, K, Brodsky, O, Stewart, A. | Deposit date: | 2012-11-21 | Release date: | 2013-01-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition. Structure, 21, 2013
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4L3Q
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![BU of 4l3q by Molmil](/molmil-images/mine/4l3q) | Crystal structure of glucokinase-activator complex | Descriptor: | 6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridin-2(1H)-one, Glucokinase, alpha-D-glucopyranose | Authors: | Gajiwala, K.S, Filipski, K.J. | Deposit date: | 2013-06-06 | Release date: | 2013-07-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorg.Med.Chem.Lett., 23, 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 | Descriptor: | Epidermal growth factor receptor, Gefitinib, SULFATE ION | Authors: | Gajiwala, K.S, Feng, J, Ferre, R, Ryan, K, Brodsky, O, Stewart, A. | Deposit date: | 2012-11-21 | Release date: | 2013-01-16 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition. Structure, 21, 2013
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5HG9
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![BU of 5hg9 by Molmil](/molmil-images/mine/5hg9) | EGFR (L858R, T790M, V948R) in complex with 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one | Descriptor: | 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-02-03 | Last modified: | 2016-03-23 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
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5HG8
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![BU of 5hg8 by Molmil](/molmil-images/mine/5hg8) | EGFR (L858R, T790M, V948R) in complex with N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide, ... | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
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7RFR
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![BU of 7rfr by Molmil](/molmil-images/mine/7rfr) | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Gajiwala, K.S, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2021-07-14 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.626 Å) | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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5HG7
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![BU of 5hg7 by Molmil](/molmil-images/mine/5hg7) | EGFR (L858R, T790M, V948R) in complex with 1-{(3R,4R)-3-[5-Chloro-2-(1-methyl-1H-pyrazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl]-4-methoxy-pyrrolidin-1-yl}propenone (PF-06459988) | Descriptor: | 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one, Epidermal growth factor receptor, SULFATE ION | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-01-27 | Last modified: | 2016-03-23 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
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5HG5
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![BU of 5hg5 by Molmil](/molmil-images/mine/5hg5) | EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide, ... | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
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5IJ7
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![BU of 5ij7 by Molmil](/molmil-images/mine/5ij7) | Structure of Hs/AcPRC2 in complex with a pyridone inhibitor | Descriptor: | 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of Zeste Homolog 2 (EZH2),Histone-lysine N-methyltransferase EZH2, Polycomb protein EED, ... | Authors: | Gajiwala, K.S, Brooun, A, Deng, Y.-L, Liu, W. | Deposit date: | 2016-03-01 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance. Nat Commun, 7, 2016
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5IJ8
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![BU of 5ij8 by Molmil](/molmil-images/mine/5ij8) | Structure of the primary oncogenic mutant Y641N Hs/AcPRC2 in complex with a pyridone inhibitor | Descriptor: | 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of Zeste Homolog 2 (EZH2),Histone-lysine N-methyltransferase EZH2, Polycomb protein EED, ... | Authors: | Gajiwala, K.S, Brooun, A, Deng, Y.-L, Liu, W. | Deposit date: | 2016-03-01 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance. Nat Commun, 7, 2016
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