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PDB: 78 件
4HZS
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BU of 4hzs by Molmil
Crystal structure of Ack1 kinase domain with C-terminal SH3 domain
分子名称: Activated CDC42 kinase 1
著者Gajiwala, K.S.
登録日2012-11-15
公開日2013-02-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.23 Å)
主引用文献Ack1: activation and regulation by allostery.
Plos One, 8, 2013
4HZR
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BU of 4hzr by Molmil
Crystal structure of Ack1 kinase domain
分子名称: 1,2-ETHANEDIOL, Activated CDC42 kinase 1, CHLORIDE ION, ...
著者Gajiwala, K.S.
登録日2012-11-15
公開日2013-02-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Ack1: activation and regulation by allostery.
Plos One, 8, 2013
1DP7
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BU of 1dp7 by Molmil
COCRYSTAL STRUCTURE OF RFX-DBD IN COMPLEX WITH ITS COGNATE X-BOX BINDING SITE
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DNA (5'-D(*CP*GP*(BRU)P*TP*AP*CP*CP*AP*(BRU)P*GP*GP*TP*AP*AP*CP*G)-3'), ...
著者Gajiwala, K.S, Chen, H, Cornille, F, Roques, B.P, Reith, W, Mach, B, Burley, S.K.
登録日1999-12-23
公開日2000-03-06
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structure of the winged-helix protein hRFX1 reveals a new mode of DNA binding.
Nature, 403, 2000
1DJ8
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BU of 1dj8 by Molmil
CRYSTAL STRUCTURE OF E. COLI PERIPLASMIC PROTEIN HDEA
分子名称: PROTEIN HNS-DEPENDENT EXPRESSION A
著者Gajiwala, K.S, Burley, S.K.
登録日1999-12-02
公開日1999-12-10
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献HDEA, a periplasmic protein that supports acid resistance in pathogenic enteric bacteria.
J.Mol.Biol., 295, 2000
3HEK
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BU of 3hek by Molmil
HSP90 N-terminal domain in complex with 1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium
分子名称: Heat shock protein HSP 90-alpha, PHOSPHATE ION, [(2~{R})-2-[4-[[3,3-bis(fluoranyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]-[5-chloranyl-2,4-bis(oxidanyl)phenyl]methanone
著者Gajiwala, K.S.
登録日2009-05-08
公開日2009-09-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Solution-phase parallel synthesis of Hsp90 inhibitors
J.Comb.Chem., 11
3G0F
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BU of 3g0f by Molmil
KIT kinase domain mutant D816H in complex with sunitinib
分子名称: 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
著者Gajiwala, K.S, Wu, J.C, Lunney, E.A, Demetri, G.D.
登録日2009-01-27
公開日2009-02-24
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献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
3K98
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HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide
分子名称: (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide, Heat shock protein HSP 90-alpha, PHOSPHATE ION
著者Gajiwala, K.S, Davies II, J.F.
登録日2009-10-15
公開日2010-02-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone.
J.Med.Chem., 53, 2010
3K99
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HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol
分子名称: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol, Heat shock protein HSP 90-alpha
著者Gajiwala, K.S, Davies II, J.F.
登録日2009-10-15
公開日2010-02-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone.
J.Med.Chem., 53, 2010
3K97
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BU of 3k97 by Molmil
HSP90 N-terminal domain in complex with 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
分子名称: 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol, DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha
著者Gajiwala, K.S.
登録日2009-10-15
公開日2010-02-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone.
J.Med.Chem., 53, 2010
3EKR
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BU of 3ekr by Molmil
Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone
分子名称: 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol, Heat shock protein HSP 90-alpha, PHOSPHATE ION
著者Gajiwala, K.S.
登録日2008-09-19
公開日2008-11-25
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 18, 2008
3EKO
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BU of 3eko by Molmil
Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone
分子名称: 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol, Heat shock protein HSP 90-alpha, PHOSPHATE ION
著者Gajiwala, K.S.
登録日2008-09-19
公開日2008-11-25
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 18, 2008
5U6C
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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
5UG9
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BU of 5ug9 by Molmil
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2024-10-30
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
5UGA
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BU of 5uga by Molmil
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
5U8L
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BU of 5u8l by Molmil
Crystal structure of EGFR kinase domain in complex with a sulfonyl fluoride probe XO44
分子名称: 4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride, Epidermal growth factor receptor, GLYCEROL, ...
著者Gajiwala, K.S, Ferre, R.
登録日2016-12-14
公開日2017-01-25
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Broad-Spectrum Kinase Profiling in Live Cells with Lysine-Targeted Sulfonyl Fluoride Probes.
J. Am. Chem. Soc., 139, 2017
5UGB
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BU of 5ugb by Molmil
Crystal structure of the EGFR kinase domain 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
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 (2.53 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
5U6B
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Structure of the Axl 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 receptor UFO
著者Gajiwala, K.S, Grodsky, N.
登録日2016-12-07
公開日2017-07-26
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.84 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
5UWD
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BU of 5uwd by Molmil
Crystal structure of EGFR kinase domain (L858R, T790M, V948R) in complex with the covalent inhibitor CO-1686
分子名称: Epidermal growth factor receptor, N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide
著者Gajiwala, K.S, Ferre, R.A.
登録日2017-02-21
公開日2017-10-18
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (3.06 Å)
主引用文献Proteome-wide Map of Targets of T790M-EGFR-Directed Covalent Inhibitors.
Cell Chem Biol, 24, 2017
5UGC
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BU of 5ugc by Molmil
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
5UG8
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BU of 5ug8 by Molmil
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
1TAE
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BU of 1tae by Molmil
Structural rearrangement accompanying NAD+ synthesis within a bacterial DNA ligase crystal
分子名称: DNA ligase, NAD-dependent, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Gajiwala, K.S, Pinko, C.
登録日2004-05-19
公開日2004-11-23
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural rearrangement accompanying NAD+ synthesis within a bacterial DNA ligase crystal.
STRUCTURE, 12, 2004
1TA8
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Structural rearrangement accompanying NAD+ synthesis within a bacterial DNA ligase crystal
分子名称: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase, NAD-dependent, ...
著者Gajiwala, K.S, Pinko, C.
登録日2004-05-19
公開日2004-11-23
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural rearrangement accompanying NAD+ synthesis within a bacterial DNA ligase crystal.
STRUCTURE, 12, 2004
3RLR
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BU of 3rlr by Molmil
Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
分子名称: 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Heat shock protein HSP 90-alpha, PHOSPHATE ION
著者Kung, P.-P, Sinnema, P.-J, Richardson, P, Hickey, M.J, Gajiwala, K.S, Wang, F, Huang, B, McClellan, G, Wang, J, Maegley, K, Bergqvist, S, Mehta, P.P, Kania, R.
登録日2011-04-20
公開日2011-06-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 21, 2011
3RLQ
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BU of 3rlq by Molmil
Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5- carbonitrile
分子名称: 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Heat shock protein HSP 90-alpha, PHOSPHATE ION
著者Kung, P.-P, Sinnema, P.-J, Richardson, P, Hickey, M.J, Gajiwala, K.S, Wang, F, Huang, B, McClellan, G, Wang, J, Maegley, K, Bergqvist, S, Mehta, P.P, Kania, R.
登録日2011-04-20
公開日2011-06-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 21, 2011
3RLP
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BU of 3rlp by Molmil
Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine
分子名称: 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine, Heat shock protein HSP 90-alpha, PHOSPHATE ION
著者Kung, P.-P, Sinnema, P.-J, Richardson, P, Hickey, M.J, Gajiwala, K.S, Wang, F, Huang, B, McClellan, G, Wang, J, Maegley, K, Bergqvist, S, Mehta, P.P, Kania, R.
登録日2011-04-20
公開日2011-06-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 21, 2011

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