3G0E
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![BU of 3g0e by Molmil](/molmil-images/mine/3g0e) | KIT kinase domain in complex with sunitinib | Descriptor: | Mast/stem cell growth factor receptor, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide | Authors: | Gajiwala, K.S, Wu, J.C, Lunney, E.A, Gemetri, G.D. | Deposit date: | 2009-01-27 | Release date: | 2009-02-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | KIT kinase mutants show unique mechanisms of drug resistance to imatinib and sunitinib in gastrointestinal stromal tumor patients. Proc.Natl.Acad.Sci.USA, 106, 2009
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3G0F
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![BU of 3g0f by Molmil](/molmil-images/mine/3g0f) | KIT kinase domain mutant D816H in complex with sunitinib | Descriptor: | Mast/stem cell growth factor receptor, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide, SULFATE ION | Authors: | Gajiwala, K.S, Wu, J.C, Lunney, E.A, Demetri, G.D. | Deposit date: | 2009-01-27 | Release date: | 2009-02-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | KIT kinase mutants show unique mechanisms of drug resistance to imatinib and sunitinib in gastrointestinal stromal tumor patients. Proc.Natl.Acad.Sci.USA, 106, 2009
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6B3W
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![BU of 6b3w by Molmil](/molmil-images/mine/6b3w) | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | Descriptor: | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit,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: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.05 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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6CZ2
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![BU of 6cz2 by Molmil](/molmil-images/mine/6cz2) | |
6CZ3
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![BU of 6cz3 by Molmil](/molmil-images/mine/6cz3) | Structure of the PTK6 kinase domain bound to a type I inhibitor (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone | Descriptor: | (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone, ACETATE ION, POTASSIUM ION, ... | Authors: | Gajiwala, K.S, Johnson, E, Cronin, C.N. | Deposit date: | 2018-04-07 | Release date: | 2018-06-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Small molecule inhibitors reveal PTK6 kinase is not an oncogenic driver in breast cancers. PLoS ONE, 13, 2018
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6CZ4
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![BU of 6cz4 by Molmil](/molmil-images/mine/6cz4) | Structure of the PTK6 kinase domain bound to a type II inhibitor 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide | Descriptor: | 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide, Protein-tyrosine kinase 6 | Authors: | Gajiwala, K.S, Johnson, E, Cronin, C.N. | Deposit date: | 2018-04-07 | Release date: | 2018-06-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Small molecule inhibitors reveal PTK6 kinase is not an oncogenic driver in breast cancers. PLoS ONE, 13, 2018
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7KK6
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7KKQ
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7KKM
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![BU of 7kkm by Molmil](/molmil-images/mine/7kkm) | Structure of the catalytic domain of tankyrase 1 | Descriptor: | Poly [ADP-ribose] polymerase, ZINC ION | Authors: | Gajiwala, K.S, Ryan, K. | Deposit date: | 2020-10-27 | Release date: | 2021-01-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1. J.Biol.Chem., 296, 2021
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7KKN
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![BU of 7kkn by Molmil](/molmil-images/mine/7kkn) | Structure of the catalytic domain of tankyrase 1 in complex with talazoparib | Descriptor: | (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Poly [ADP-ribose] polymerase, ... | Authors: | Gajiwala, K.S, Ryan, K. | Deposit date: | 2020-10-27 | Release date: | 2021-01-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1. J.Biol.Chem., 296, 2021
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7KK4
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![BU of 7kk4 by Molmil](/molmil-images/mine/7kk4) | Structure of the catalytic domain of PARP1 in complex with olaparib | Descriptor: | 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one, Poly [ADP-ribose] polymerase 1 | Authors: | Gajiwala, K.S, Ryan, K. | Deposit date: | 2020-10-27 | Release date: | 2021-01-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1. J.Biol.Chem., 296, 2021
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7KK3
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![BU of 7kk3 by Molmil](/molmil-images/mine/7kk3) | Structure of the catalytic domain of PARP1 in complex with talazoparib | Descriptor: | (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one, Poly [ADP-ribose] polymerase 1 | Authors: | Gajiwala, K.S, Ryan, K. | Deposit date: | 2020-10-27 | Release date: | 2021-01-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1. J.Biol.Chem., 296, 2021
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7LMC
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7KK2
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![BU of 7kk2 by Molmil](/molmil-images/mine/7kk2) | Structure of the catalytic domain of PARP1 | Descriptor: | Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Gajiwala, K.S, Ryan, K. | Deposit date: | 2020-10-27 | Release date: | 2021-01-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.695 Å) | Cite: | Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1. J.Biol.Chem., 296, 2021
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7KK5
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7KKO
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![BU of 7kko by Molmil](/molmil-images/mine/7kko) | Structure of the catalytic domain of tankyrase 1 in complex with olaparib | Descriptor: | 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one, Poly [ADP-ribose] polymerase, ZINC ION | Authors: | Gajiwala, K.S, Ryan, K. | Deposit date: | 2020-10-27 | Release date: | 2021-01-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1. J.Biol.Chem., 296, 2021
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7KKP
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3R4N
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![BU of 3r4n by Molmil](/molmil-images/mine/3r4n) | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | Descriptor: | 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine, Heat shock protein HSP 90-alpha | Authors: | Gajiwala, K.S. | Deposit date: | 2011-03-17 | Release date: | 2011-04-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide. J.Med.Chem., 54, 2011
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3R4O
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![BU of 3r4o by Molmil](/molmil-images/mine/3r4o) | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | Descriptor: | 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide, Heat shock protein HSP 90-alpha | Authors: | Gajiwala, K.S. | Deposit date: | 2011-03-17 | Release date: | 2011-04-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide. J.Med.Chem., 54, 2011
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3R4P
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![BU of 3r4p by Molmil](/molmil-images/mine/3r4p) | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | Descriptor: | 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide, Heat shock protein HSP 90-alpha, PHOSPHATE ION | Authors: | Gajiwala, K.S. | Deposit date: | 2011-03-17 | Release date: | 2011-04-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide. J.Med.Chem., 54, 2011
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9AUK
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![BU of 9auk by Molmil](/molmil-images/mine/9auk) | Structure of SARS-CoV-2 Mpro mutant (A173V) 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: | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2024-02-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance. Sci Adv, 10, 2024
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9AUO
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![BU of 9auo by Molmil](/molmil-images/mine/9auo) | Structure of SARS-CoV-2 Mpro mutant (L50F,T304I) | Descriptor: | 3C-like proteinase nsp5 | Authors: | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2024-02-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.423 Å) | Cite: | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance. Sci Adv, 10, 2024
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9AUJ
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![BU of 9auj by Molmil](/molmil-images/mine/9auj) | Structure of SARS-CoV-2 Mpro mutant (S144A) 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: | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2024-02-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.486 Å) | Cite: | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance. Sci Adv, 10, 2024
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9AUM
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![BU of 9aum by Molmil](/molmil-images/mine/9aum) | Structure of SARS-CoV-2 Mpro mutant (T21I,S144A,T304I) 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: | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2024-02-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.539 Å) | Cite: | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance. Sci Adv, 10, 2024
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9AUN
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![BU of 9aun by Molmil](/molmil-images/mine/9aun) | Structure of SARS-CoV-2 Mpro mutant (T21I,T304I) | Descriptor: | 3C-like proteinase nsp5 | Authors: | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2024-02-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance. Sci Adv, 10, 2024
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