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4E7C
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BU of 4e7c by Molmil
E. cloacae MurA in complex with UTP
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ...
Authors:Zhu, J.-Y, Yang, Y, Schonbrunn, E.
Deposit date:2012-03-16
Release date:2013-03-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Open-close transition of MurA
To be Published
4E7D
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BU of 4e7d by Molmil
E. cloacae MurA in complex with UDP
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ...
Authors:Zhu, J.-Y, Yang, Y, Schonbrunn, E.
Deposit date:2012-03-16
Release date:2013-03-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Open-close transition of MurA
To be Published
4E7G
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BU of 4e7g by Molmil
E. cloacae C115D/R120A MurA in the unliganded state
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Zhu, J.-Y, Yang, Y, Schonbrunn, E.
Deposit date:2012-03-16
Release date:2013-03-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Open-close transition of MurA
To be Published
4E7F
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BU of 4e7f by Molmil
E. cloacae C115D MurA in complex with UDP
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ...
Authors:Zhu, J.-Y, Betzi, S, Yang, Y, Schonbrunn, E.
Deposit date:2012-03-16
Release date:2013-03-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Open-close transition of MurA
To be Published
4E7B
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BU of 4e7b by Molmil
E. cloacae MurA in complex with UDP-glucose
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ...
Authors:Zhu, J.-Y, Yang, Y, Schonbrunn, E.
Deposit date:2012-03-16
Release date:2013-03-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Open-close transition of MurA
To be Published
4E7E
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BU of 4e7e by Molmil
E. cloacae C115D MurA in complex with UDP-glucose
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ...
Authors:Zhu, J.-Y, Yang, Y, Schonbrunn, E.
Deposit date:2012-03-16
Release date:2013-03-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Open-close transition of MurA
To be Published
5VD7
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BU of 5vd7 by Molmil
CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-098, a MK1775 analogue
Descriptor: 1,2-ETHANEDIOL, 6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ...
Authors:Zhu, J.-Y, Schonbrunn, E.
Deposit date:2017-04-01
Release date:2018-04-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Structural basis of Wee family kinase inhibition by small molecules
to be published
5VD5
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BU of 5vd5 by Molmil
CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-050, a MK1775 analougue
Descriptor: 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo [3,4-d]pyrimidin-3-one, CHLORIDE ION, Wee1-like protein kinase
Authors:Zhu, J.-Y, Schonbrunn, E.
Deposit date:2017-04-01
Release date:2018-04-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural basis of Wee family kinase inhibition by small molecules
to be published
5VDA
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BU of 5vda by Molmil
Crystal structure of human WEE1 kinase domain in complex with RAC-IV-101, a MK1775 analogue
Descriptor: 1,2-ETHANEDIOL, 1-{6-[(1S)-1-hydroxyethyl]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, CHLORIDE ION, ...
Authors:Zhu, J.-Y, Schonbrunn, E.
Deposit date:2017-04-01
Release date:2018-04-04
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis of Wee family kinase inhibition by small molecules
to be published
5VD9
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BU of 5vd9 by Molmil
Crystal structure of human WEE1 kinase domain in complex with RAC-IV-097, a MK1775 analogue
Descriptor: 1,2-ETHANEDIOL, 1-{6-[(1R)-1-hydroxyethyl]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, CHLORIDE ION, ...
Authors:Zhu, J.-Y, Schonbrunn, E.
Deposit date:2017-04-01
Release date:2018-04-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Structural basis of Wee family kinase inhibition by small molecules
to be published
5VD4
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BU of 5vd4 by Molmil
CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-016, a MK1775 analougue
Descriptor: 1,2-ETHANEDIOL, 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ...
Authors:Zhu, J.-Y, Schonbrunn, E.
Deposit date:2017-04-01
Release date:2018-04-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Structural basis of Wee family kinase inhibition by small molecules
to be published
5VD8
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BU of 5vd8 by Molmil
Crystal structure of human WEE1 kinase domain in complex with RAC-IV-099, a MK1775 analogue
Descriptor: 1,2-ETHANEDIOL, 6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ...
Authors:Zhu, J.-Y, Schonbrunn, E.
Deposit date:2017-04-01
Release date:2018-04-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural basis of Wee family kinase inhibition by small molecules
to be published
4EII
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BU of 4eii by Molmil
Unliganded E. cloacae R91K MurA
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, TRIETHYLENE GLYCOL, ...
Authors:Han, H, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2012-04-05
Release date:2013-04-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Open-close transition of MurA
To be Published
5KDH
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BU of 5kdh by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A DIHYDROPYRIDOPYRIMIDINE SCAFFOLD INHIBITOR
Descriptor: (5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ...
Authors:Zhu, J.-Y, Schonbrunn, E.
Deposit date:2016-06-08
Release date:2017-08-02
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen.
J. Med. Chem., 60, 2017
5KJ0
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BU of 5kj0 by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH DB-1-264-2
Descriptor: 1,2-ETHANEDIOL, 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4
Authors:Zhu, J.-Y, Ember, S.W, Schonbrunn, E.
Deposit date:2016-06-17
Release date:2017-08-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Assessment of Bromodomain Target Engagement by a Series of BI2536 Analogues with Miniaturized BET-BRET.
ChemMedChem, 11, 2016
3O3K
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BU of 3o3k by Molmil
Crystal structure of AF1382 from Archaeoglobus fulgidus
Descriptor: Uncharacterized protein AF_1382
Authors:Zhu, J.-Y, Zhao, M, Fu, Z.-Q, Yang, H, Chang, J, Xu, H, Chen, L, Rose, J.P, Wang, B.C, Southeast Collaboratory for Structural Genomics (SECSG)
Deposit date:2010-07-24
Release date:2010-08-04
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of the Archaeoglobus fulgidus orphan ORF AF1382 determined by sulfur SAD from a moderately diffracting crystal.
Acta Crystallogr.,Sect.D, 68, 2012
3OV8
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BU of 3ov8 by Molmil
Crystal structure of AF1382 from Archaeoglobus fulgidus, High resolution
Descriptor: ACETATE ION, CHLORIDE ION, Protein AF_1382
Authors:Zhu, J.-Y, Zhao, M, Fu, Z.-Q, Yang, H, Chang, J, Hao, X, Chen, L, Rose, J.P, Wang, B.C, Southeast Collaboratory for Structural Genomics (SECSG)
Deposit date:2010-09-16
Release date:2011-11-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8501 Å)
Cite:Structure of the Archaeoglobus fulgidus orphan ORF AF1382 determined by sulfur SAD from a moderately diffracting crystal.
Acta Crystallogr.,Sect.D, 68, 2012
4O72
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BU of 4o72 by Molmil
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
4O78
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BU of 4o78 by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with GW612286X
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, CHLORIDE ION, ...
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 (1.34 Å)
Cite:Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
4O76
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BU of 4o76 by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with TG101209
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide
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 (1.7 Å)
Cite:Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
4O71
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BU of 4o71 by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with FLAVOPIRIDOL
Descriptor: 1,2-ETHANEDIOL, 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-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 (1.36 Å)
Cite:Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
4O75
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BU of 4o75 by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with FOSTAMATINIB
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, [6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate
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 (1.55 Å)
Cite:Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
6MH7
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BU of 6mh7 by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with SKT-68, a 1,4,5-trisubstituted imidazole analogue
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ...
Authors:Zhu, J.-Y, Schonbrunn, E.
Deposit date:2018-09-17
Release date:2019-08-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor.
J.Med.Chem., 61, 2018
6MH1
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BU of 6mh1 by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH HU-10, A 1,4,5-Trisubstituted Imidazole Analogue
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
Authors:Zhu, J.-Y, Schonbrunn, E.
Deposit date:2018-09-17
Release date:2019-08-07
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor.
J.Med.Chem., 61, 2018
3SPB
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BU of 3spb by Molmil
Unliganded E. Cloacae MurA
Descriptor: UDP-N-acetylglucosamine 1-carboxyvinyltransferase
Authors:Zhu, J.-Y, Yang, Y, Schonbrunn, E.
Deposit date:2011-07-01
Release date:2012-03-07
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.3 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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PDB entries from 2024-03-27

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