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1DJ8
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BU of 1dj8 by Molmil
CRYSTAL STRUCTURE OF E. COLI PERIPLASMIC PROTEIN HDEA
Descriptor: PROTEIN HNS-DEPENDENT EXPRESSION A
Authors:Gajiwala, K.S, Burley, S.K.
Deposit date:1999-12-02
Release date:1999-12-10
Last modified:2021-02-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:HDEA, a periplasmic protein that supports acid resistance in pathogenic enteric bacteria.
J.Mol.Biol., 295, 2000
1TAE
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BU of 1tae by Molmil
Structural rearrangement accompanying NAD+ synthesis within a bacterial DNA ligase crystal
Descriptor: DNA ligase, NAD-dependent, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Gajiwala, K.S, Pinko, C.
Deposit date:2004-05-19
Release date:2004-11-23
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural rearrangement accompanying NAD+ synthesis within a bacterial DNA ligase crystal.
STRUCTURE, 12, 2004
1TA8
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BU of 1ta8 by Molmil
Structural rearrangement accompanying NAD+ synthesis within a bacterial DNA ligase crystal
Descriptor: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase, NAD-dependent, ...
Authors:Gajiwala, K.S, Pinko, C.
Deposit date:2004-05-19
Release date:2004-11-23
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural rearrangement accompanying NAD+ synthesis within a bacterial DNA ligase crystal.
STRUCTURE, 12, 2004
3G0E
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BU of 3g0e by Molmil
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
3G0F
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BU of 3g0f by Molmil
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:2023-11-29
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
3IL5
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BU of 3il5 by Molmil
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
3IL6
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BU of 3il6 by Molmil
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
3IL9
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BU of 3il9 by Molmil
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
3IL7
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BU of 3il7 by Molmil
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
3IL4
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BU of 3il4 by Molmil
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
3IL3
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BU of 3il3 by Molmil
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
1DP7
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BU of 1dp7 by Molmil
COCRYSTAL STRUCTURE OF RFX-DBD IN COMPLEX WITH ITS COGNATE X-BOX BINDING SITE
Descriptor: 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'), ...
Authors:Gajiwala, K.S, Chen, H, Cornille, F, Roques, B.P, Reith, W, Mach, B, Burley, S.K.
Deposit date:1999-12-23
Release date:2000-03-06
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure of the winged-helix protein hRFX1 reveals a new mode of DNA binding.
Nature, 403, 2000
5U6B
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BU of 5u6b by Molmil
Structure of the Axl 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 receptor UFO
Authors:Gajiwala, K.S, Grodsky, N.
Deposit date:2016-12-07
Release date:2017-07-26
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.84 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
5U6C
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BU of 5u6c by Molmil
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
4HZS
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BU of 4hzs by Molmil
Crystal structure of Ack1 kinase domain with C-terminal SH3 domain
Descriptor: Activated CDC42 kinase 1
Authors:Gajiwala, K.S.
Deposit date:2012-11-15
Release date:2013-02-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.23 Å)
Cite:Ack1: activation and regulation by allostery.
Plos One, 8, 2013
4I23
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BU of 4i23 by Molmil
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
4I21
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BU of 4i21 by Molmil
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
4HZR
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BU of 4hzr by Molmil
Crystal structure of Ack1 kinase domain
Descriptor: 1,2-ETHANEDIOL, Activated CDC42 kinase 1, CHLORIDE ION, ...
Authors:Gajiwala, K.S.
Deposit date:2012-11-15
Release date:2013-02-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Ack1: activation and regulation by allostery.
Plos One, 8, 2013
4I20
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BU of 4i20 by Molmil
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
4I24
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BU of 4i24 by Molmil
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
4I22
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BU of 4i22 by Molmil
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:2024-02-28
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition.
Structure, 21, 2013
4I1Z
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BU of 4i1z by Molmil
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
4W2R
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BU of 4w2r by Molmil
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
6XHM
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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
5HG5
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BU of 5hg5 by Molmil
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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