3UPK
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![BU of 3upk by Molmil](/molmil-images/mine/3upk) | E. cloacae MURA in complex with UNAG | Descriptor: | 1,2-ETHANEDIOL, TRIETHYLENE GLYCOL, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ... | Authors: | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | Deposit date: | 2011-11-18 | Release date: | 2012-03-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
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3SWD
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![BU of 3swd by Molmil](/molmil-images/mine/3swd) | E. coli MurA in complex with UDP-N-acetylmuramic acid and covalent adduct of PEP with Cys115 | Descriptor: | (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid, UDP-N-acetylglucosamine 1-carboxyvinyltransferase | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-07-13 | Release date: | 2012-03-14 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
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4KCX
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![BU of 4kcx by Molmil](/molmil-images/mine/4kcx) | BRDT in complex with Dinaciclib | Descriptor: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Bromodomain testis-specific protein, CHLORIDE ION | Authors: | Martin, M.P, Schonbrunn, E. | Deposit date: | 2013-04-24 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains. Acs Chem.Biol., 8, 2013
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4KD1
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![BU of 4kd1 by Molmil](/molmil-images/mine/4kd1) | CDK2 in complex with Dinaciclib | Descriptor: | 1,2-ETHANEDIOL, 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 2 | Authors: | Martin, M.P, Schonbrunn, E. | Deposit date: | 2013-04-24 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains. Acs Chem.Biol., 8, 2013
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3LTH
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![BU of 3lth by Molmil](/molmil-images/mine/3lth) | E. cloacae MurA dead-end complex with UNAG and fosfomycin | Descriptor: | UDP-N-acetylglucosamine 1-carboxyvinyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE, [(1R)-1-hydroxypropyl]phosphonic acid | Authors: | Schonbrunn, E. | Deposit date: | 2010-02-15 | Release date: | 2010-05-05 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | The fungal product terreic acid is a covalent inhibitor of the bacterial cell wall biosynthetic enzyme UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA) . Biochemistry, 49, 2010
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3KQJ
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![BU of 3kqj by Molmil](/molmil-images/mine/3kqj) | MurA binary complex with UDP-N-acetylglucosamine | Descriptor: | GLYCEROL, PHOSPHATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ... | Authors: | Schonbrunn, E. | Deposit date: | 2009-11-17 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Natural Product Antibiotic Terreic Acid is a Mechanism-Based Inhibitor of the Bacterial Enzyme MurA in vitro but not in vivo. To be Published
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3KQA
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![BU of 3kqa by Molmil](/molmil-images/mine/3kqa) | MurA dead-end complex with terreic acid | Descriptor: | (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione, CALCIUM ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase | Authors: | Schonbrunn, E. | Deposit date: | 2009-11-17 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | The fungal product terreic acid is a covalent inhibitor of the bacterial cell wall biosynthetic enzyme UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA) . Biochemistry, 49, 2010
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3KR6
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![BU of 3kr6 by Molmil](/molmil-images/mine/3kr6) | MurA dead-end complex with fosfomycin | Descriptor: | UDP-N-acetylglucosamine 1-carboxyvinyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE, [(1R)-1-hydroxypropyl]phosphonic acid | Authors: | Schonbrunn, E. | Deposit date: | 2009-11-17 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The fungal product terreic acid is a covalent inhibitor of the bacterial cell wall biosynthetic enzyme UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA) . Biochemistry, 49, 2010
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5VD2
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![BU of 5vd2 by Molmil](/molmil-images/mine/5vd2) | crystal structure of human WEE1 kinase domain in complex with PF-03814735 | Descriptor: | CHLORIDE ION, N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide, PHOSPHATE ION, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VCY
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![BU of 5vcy by Molmil](/molmil-images/mine/5vcy) | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VCV
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![BU of 5vcv by Molmil](/molmil-images/mine/5vcv) | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Dasatinib | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... | Authors: | Zhu, J.-Y, Martin, M.P, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VDK
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![BU of 5vdk by Molmil](/molmil-images/mine/5vdk) | Crystal structure of human WEE2 kinase domain in complex with MK1775 | Descriptor: | 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, PHOSPHATE ION, Wee1-like protein kinase 2 | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-03 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5V5Y
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![BU of 5v5y by Molmil](/molmil-images/mine/5v5y) | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH MK1775 | Descriptor: | 1,2-ETHANEDIOL, 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, DIMETHYL SULFOXIDE, ... | Authors: | ZHU, J.-Y, SCHONBRUNN, E. | Deposit date: | 2017-03-15 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VCW
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![BU of 5vcw by Molmil](/molmil-images/mine/5vcw) | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Pelitinib | Descriptor: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide, 1,2-ETHANEDIOL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VCZ
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![BU of 5vcz by Molmil](/molmil-images/mine/5vcz) | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Bosutinib isomer | Descriptor: | 1,2-ETHANEDIOL, 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VCX
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![BU of 5vcx by Molmil](/molmil-images/mine/5vcx) | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN (UNTREATED) IN COMPLEX WITH SARACATINIB | Descriptor: | 1,2-ETHANEDIOL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VD3
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![BU of 5vd3 by Molmil](/molmil-images/mine/5vd3) | |
5VC5
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![BU of 5vc5 by Molmil](/molmil-images/mine/5vc5) | Crystal structure of human WEE1 kinase domain in complex with PD-166285 | Descriptor: | 1,2-ETHANEDIOL, 6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one, CHLORIDE ION, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-03-31 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VD0
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![BU of 5vd0 by Molmil](/molmil-images/mine/5vd0) | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH MK1775 | Descriptor: | 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, DI(HYDROXYETHYL)ETHER, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VD1
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![BU of 5vd1 by Molmil](/molmil-images/mine/5vd1) | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH PHA-848125 | Descriptor: | DI(HYDROXYETHYL)ETHER, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VC6
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![BU of 5vc6 by Molmil](/molmil-images/mine/5vc6) | crystal structure of human WEE1 kinase domain in complex with PHA-848125 | Descriptor: | 1,2-ETHANEDIOL, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, Wee1-like protein kinase | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-03-31 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VC4
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![BU of 5vc4 by Molmil](/molmil-images/mine/5vc4) | Crystal structure of HUMAN WEE1 KINASE domain in complex with Bosutinib-isomer | Descriptor: | 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE, PHOSPHATE ION, Wee1-like protein kinase | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-03-30 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VC3
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![BU of 5vc3 by Molmil](/molmil-images/mine/5vc3) | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, CHLORIDE ION, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-03-30 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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4O72
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![BU of 4o72 by Molmil](/molmil-images/mine/4o72) | Crystal structure of the first bromodomain of human BRD4 in complex with NU7441 | Descriptor: | 1,2-ETHANEDIOL, 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one, Bromodomain-containing protein 4, ... | Authors: | Zhu, J.-Y, Ember, S.W, Watts, C, Schonbrunn, E. | Deposit date: | 2013-12-24 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors. Acs Chem.Biol., 9, 2014
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4O70
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![BU of 4o70 by Molmil](/molmil-images/mine/4o70) | Crystal structure of the first bromodomain of human BRD4 in complex with DINACICLIB | Descriptor: | 1,2-ETHANEDIOL, 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Bromodomain-containing protein 4 | Authors: | Ember, S.W, Zhu, J.-Y, Watts, C, Schonbrunn, E. | Deposit date: | 2013-12-24 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors. Acs Chem.Biol., 9, 2014
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