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6Z83
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BU of 6z83 by Molmil
CK2 alpha bound to chemical probe SGC-CK2-1
Descriptor: Casein kinase II subunit alpha, DI(HYDROXYETHYL)ETHER, SULFATE ION, ...
Authors:Kraemer, A, Wells, C, Drewry, D.H, Pickett, J.E, Axtman, A.D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-06-02
Release date:2020-07-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.171 Å)
Cite:Development of a potent and selective chemical probe for the pleiotropic kinase CK2.
Cell Chem Biol, 28, 2021
6Z84
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BU of 6z84 by Molmil
CK2 alpha bound to chemical probe SGC-CK2-1 derivative
Descriptor: Casein kinase II subunit alpha, SULFATE ION, ~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide
Authors:Kraemer, A, Wells, C, Drewry, D.H, Pickett, J.E, Axtman, A.D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-06-02
Release date:2020-07-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Development of a potent and selective chemical probe for the pleiotropic kinase CK2.
Cell Chem Biol, 28, 2021
6CMJ
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BU of 6cmj by Molmil
Human CAMKK2 with GSK650393
Descriptor: 1,2-ETHANEDIOL, 2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid, Calcium/calmodulin-dependent protein kinase kinase 2, ...
Authors:Williams, S.P, Reid, R.A, Price, D.J, Drewry, D.H.
Deposit date:2018-03-05
Release date:2018-04-04
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:An orally available, brain-penetrant CAMKK2 inhibitor reduces food intake in rodent model.
Bioorg. Med. Chem. Lett., 28, 2018
7P1L
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BU of 7p1l by Molmil
The MARK3 Kinase Domain Bound To AA-CS-1-008
Descriptor: 1,2-ETHANEDIOL, 5-Bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine, MAP/microtubule affinity-regulating kinase 3
Authors:Dederer, V, Preuss, F, Chatterjee, D, Vlassova, A, Mathea, S, Axtman, A, Knapp, S.
Deposit date:2021-07-01
Release date:2021-07-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Identification of Pyrimidine-Based Lead Compounds for Understudied Kinases Implicated in Driving Neurodegeneration.
J.Med.Chem., 65, 2022
8CIE
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BU of 8cie by Molmil
Crystal structure of the human CDKL5 kinase domain with compound YL-354
Descriptor: 4-[[3,5-bis(fluoranyl)phenyl]carbonylamino]-~{N}-piperidin-4-yl-1~{H}-pyrazole-3-carboxamide, Cyclin-dependent kinase-like 5, SULFATE ION
Authors:Richardson, W, Chen, X, Newman, J.A, Bakshi, S, Lakshminarayana, B, Brooke, L, Bullock, A.N.
Deposit date:2023-02-09
Release date:2023-06-14
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of a Potent and Selective CDKL5/GSK3 Chemical Probe That Is Neuroprotective.
Acs Chem Neurosci, 14, 2023
7AQB
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BU of 7aqb by Molmil
Crystal structure of human mitogen activated protein kinase 6 (MAPK6)
Descriptor: 1,2-ETHANEDIOL, MAGNESIUM ION, Mitogen-activated protein kinase 6
Authors:Filippakopoulos, P, Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-10-20
Release date:2020-11-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Crystal Structure and Inhibitor Identifications Reveal Targeting Opportunity for the Atypical MAPK Kinase ERK3.
Int J Mol Sci, 21, 2020
7AKG
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BU of 7akg by Molmil
Crystal structure of STK17B with bound dovitinib
Descriptor: 1,2-ETHANEDIOL, 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one, Serine/threonine-protein kinase 17B
Authors:Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-09-30
Release date:2020-12-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.
J.Med.Chem., 63, 2020
7AK3
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BU of 7ak3 by Molmil
CLK1 bound with CAF052
Descriptor: Dual specificity protein kinase CLK1, ~{N}-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
Authors:Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-09-29
Release date:2020-11-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structure and Inhibitor Identifications Reveal Targeting Opportunity for the Atypical MAPK Kinase ERK3.
Int J Mol Sci, 21, 2020
4IR4
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BU of 4ir4 by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone (GSK2834113A)
Descriptor: 1,2-ETHANEDIOL, 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-01-14
Release date:2013-01-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
4IR5
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BU of 4ir5 by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone (GSK2847449A)
Descriptor: 1,2-ETHANEDIOL, 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-01-14
Release date:2013-01-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
4IR3
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BU of 4ir3 by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone (GSK2833282A)
Descriptor: 1,2-ETHANEDIOL, 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B, ...
Authors:Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-01-14
Release date:2013-01-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
4IR6
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BU of 4ir6 by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(METHYLSULFONYL)PHENYL]-7-PHENOXYINDOLIZIN-3-YL}ETHANONE (GSK2838097A)
Descriptor: 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-01-14
Release date:2013-01-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
3LM5
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BU of 3lm5 by Molmil
Crystal Structure of human Serine/Threonine Kinase 17B (STK17B) in complex with Quercetin
Descriptor: 3,5,7,3',4'-PENTAHYDROXYFLAVONE, Serine/threonine-protein kinase 17B
Authors:Ugochukwu, E, Soundararajan, M, Rellos, P, Fedorov, O, Phillips, C, Wang, J, Hapka, E, Filippakopoulos, P, Chaikuad, A, Pike, A.C.W, Carpenter, L, Vollmar, M, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2010-01-29
Release date:2010-03-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.
J.Med.Chem., 63, 2020
4RVR
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BU of 4rvr by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex WITH GSK2801
Descriptor: 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2014-11-27
Release date:2014-12-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
4UIX
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BU of 4uix by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2- carboxamide
Descriptor: 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, CALCIUM ION, ...
Authors:Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIT
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BU of 4uit by Molmil
BROMODOMAIN OF HUMAN BRD9 WITH 7-(3,4-dimethoxyphenyl)-2-(4- methanesulfonylpiperazine-1-carbonyl)-5-methyl-4H,5H-thieno-3,2-c- pyridin-4-one
Descriptor: 7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one, BROMODOMAIN-CONTAINING PROTEIN 9
Authors:Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIZ
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BU of 4uiz by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-2-(4-methanesulfonylpiperazine-1-carbonyl)-5-methyl-4H,5H-thieno-3,2-c- pyridin-4-one
Descriptor: 1,2-ETHANEDIOL, 7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one, BROMODOMAIN-CONTAINING PROTEIN 4
Authors:Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4USE
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BU of 4use by Molmil
Human STK10 (LOK) with SB-633825
Descriptor: 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10
Authors:Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S.
Deposit date:2014-07-07
Release date:2015-07-22
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Comprehensive Characterization of the Published Kinase Inhibitor Set.
Nat.Biotechnol., 34, 2016
6Y6H
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BU of 6y6h by Molmil
Crystal structure of STK17b (DRAK2) in complex with UNC-AP-194 probe
Descriptor: 1,2-ETHANEDIOL, 2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B
Authors:Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Drewry, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-02-26
Release date:2020-03-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.
J.Med.Chem., 63, 2020
6Y6F
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BU of 6y6f by Molmil
Crystal structure of STK17B (DRAK2) in complex with PKIS43
Descriptor: 1,2-ETHANEDIOL, 2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B
Authors:Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Drewry, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-02-26
Release date:2020-03-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.
J.Med.Chem., 63, 2020
7OAJ
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BU of 7oaj by Molmil
Crystal structure of pseudokinase CASK in complex with compound 7
Descriptor: 1,2-ETHANEDIOL, 4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK
Authors:Chaikuad, A, Russ, N, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-04-19
Release date:2021-05-19
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase.
J.Med.Chem., 64, 2021
7OAI
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BU of 7oai by Molmil
Crystal structure of pseudokinase CASK in complex with PFE-PKIS12
Descriptor: 1,2-ETHANEDIOL, 4-(Cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK
Authors:Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-04-19
Release date:2021-05-19
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase.
J.Med.Chem., 64, 2021
7OAK
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BU of 7oak by Molmil
Crystal structure of pseudokinase CASK in complex with compound 26
Descriptor: 1,2-ETHANEDIOL, 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK
Authors:Chaikuad, A, Russ, N, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-04-19
Release date:2021-05-19
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase.
J.Med.Chem., 64, 2021
7OAL
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BU of 7oal by Molmil
Crystal structure of pseudokinase CASK in complex with compound 25
Descriptor: 1,2-ETHANEDIOL, 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK
Authors:Chaikuad, A, Russ, N, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-04-19
Release date:2021-05-19
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase.
J.Med.Chem., 64, 2021
7OAM
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BU of 7oam by Molmil
Kinase domain of MERTK in complex with compound 8
Descriptor: 1,2-ETHANEDIOL, 2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide, Tyrosine-protein kinase Mer
Authors:Schroeder, M, Russ, N, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-04-19
Release date:2021-05-19
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase.
J.Med.Chem., 64, 2021

 

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