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5O26
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BU of 5o26 by Molmil
Crystal structure of WNK3 kinase domain in a diphosphorylated state and in complex with AMP-PNP/Mg2+
Descriptor: 1,2-ETHANEDIOL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Pinkas, D.M, Bufton, J.C, Newman, J.A, Kopec, J, Borkowska, O, Chalk, R, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.
Deposit date:2017-05-19
Release date:2017-06-28
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.379 Å)
Cite:Crystal structure of WNK3 kinase domain in a diphosphorylated state and in complex with AMP-PNP/Mg2+
To Be Published
6CD4
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BU of 6cd4 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG046
Descriptor: 1,2-ETHANEDIOL, 2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4
Authors:Xu, X, Blacklow, S.C.
Deposit date:2018-02-08
Release date:2018-08-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
6CIS
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BU of 6cis by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG047
Descriptor: 1,2-ETHANEDIOL, 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ...
Authors:Xu, X, Blacklow, S.C.
Deposit date:2018-02-25
Release date:2018-08-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
6CIY
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BU of 6ciy by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG069
Descriptor: 1,2-ETHANEDIOL, 11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ...
Authors:Xu, X, Blacklow, S.C.
Deposit date:2018-02-25
Release date:2018-08-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
6CD5
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BU of 6cd5 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD17-26
Descriptor: 1,2-ETHANEDIOL, 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ...
Authors:Xu, X, Blacklow, S.C.
Deposit date:2018-02-08
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
5O21
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BU of 5o21 by Molmil
Crystal structure of WNK3 kinase domain in a monophosphorylated state with chloride bound in the active site
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Serine/threonine-protein kinase WNK3
Authors:Pinkas, D.M, Bufton, J.C, Kupinska, K, Wang, D, Fairhead, M, Chalk, R, Berridge, G, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2017-05-19
Release date:2017-06-28
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Crystal structure of WNK3 kinase domain in a monophosphorylated state with chloride bound in the active site
To Be Published
6DLP
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BU of 6dlp by Molmil
Crystal structure of LRRK2 WD40 domain dimer
Descriptor: Leucine-rich repeat serine/threonine-protein kinase 2, PLATINUM (II) ION
Authors:Zhang, P, Ru, H, Wang, L, Wu, H.
Deposit date:2018-06-02
Release date:2019-01-09
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (4 Å)
Cite:Crystal structure of the WD40 domain dimer of LRRK2.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
7KPR
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BU of 7kpr by Molmil
Structure of wild-type PPM1H phosphatase at 3.1 Angstrom resolution
Descriptor: MAGNESIUM ION, Protein phosphatase 1H
Authors:Khan, A.R, Waschbusch, D.
Deposit date:2020-11-12
Release date:2021-08-04
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.09 Å)
Cite:Structural basis for the specificity of PPM1H phosphatase for Rab GTPases.
Embo Rep., 22, 2021
7L4I
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BU of 7l4i by Molmil
Crystal structure of a substrate-trapping variant of PPM1H phosphatase
Descriptor: MAGNESIUM ION, Protein phosphatase 1H
Authors:Khan, A.R, Waschbusch, D.
Deposit date:2020-12-19
Release date:2021-08-04
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Structural basis for the specificity of PPM1H phosphatase for Rab GTPases.
Embo Rep., 22, 2021
7L4J
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BU of 7l4j by Molmil
Crystal structure of WT PPM1H phosphatase
Descriptor: MAGNESIUM ION, Protein phosphatase 1H
Authors:Khan, A.R, Waschbusch, D.
Deposit date:2020-12-19
Release date:2021-08-04
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.451 Å)
Cite:Structural basis for the specificity of PPM1H phosphatase for Rab GTPases.
Embo Rep., 22, 2021
5UQX
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BU of 5uqx by Molmil
USP7 in complex with GNE6776 (6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl-[3,3'-bipyridine]-6-carboxamide)
Descriptor: 6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Murray, J.M, Rouge, L.
Deposit date:2017-02-08
Release date:2017-10-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:USP7 small-molecule inhibitors interfere with ubiquitin binding.
Nature, 550, 2017
5UQV
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BU of 5uqv by Molmil
USP7 in complex with GNE6640 (4-(2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl)phenol)
Descriptor: 4-[2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl]phenol, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Murray, J.M, Rouge, L.
Deposit date:2017-02-08
Release date:2017-10-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:USP7 small-molecule inhibitors interfere with ubiquitin binding.
Nature, 550, 2017
5WA5
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BU of 5wa5 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD11-50
Descriptor: 1,2-ETHANEDIOL, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4
Authors:Xu, X, Blacklow, S.C.
Deposit date:2017-06-24
Release date:2018-07-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.172 Å)
Cite:Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
1Z5M
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BU of 1z5m by Molmil
Crystal Structure Of N1-[3-[[5-bromo-2-[[3-[(1-pyrrolidinylcarbonyl)amino]phenyl]amino]-4-pyrimidinyl]amino]propyl]-2,2-dimethylpropanediamide Complexed with Human PDK1
Descriptor: 3-phosphoinositide dependent protein kinase-1, CHLORIDE ION, GLYCEROL, ...
Authors:Whitlow, M, Adler, M.
Deposit date:2005-03-18
Release date:2005-04-19
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Novel small molecule inhibitors of 3-phosphoinositide-dependent kinase-1.
J.Biol.Chem., 280, 2005
2PE0
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BU of 2pe0 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 5-Hydroxy-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-1,3-dihydro-indol-2-one COMPLEX
Descriptor: 3-phosphoinositide-dependent protein kinase 1, 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE, GLYCEROL, ...
Authors:Whitlow, M, Adler, M.
Deposit date:2007-04-01
Release date:2007-06-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity.
Bioorg.Med.Chem.Lett., 17, 2007
2PE2
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BU of 2pe2 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 3-{5-[2-Oxo-5-ureido-1,2-dihydro-indol-(3Z)-ylidenemethyl]-1H-pyrrol-3-yl}-N-(2-piperidin-1-yl-ethyl)-benzamide COMPLEX
Descriptor: 3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}METHYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL)BENZAMIDE, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ...
Authors:Whitlow, M, Adler, M.
Deposit date:2007-04-01
Release date:2007-06-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 2: Optimization of BX-517.
Bioorg.Med.Chem.Lett., 17, 2007
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