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8VQ3
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BU of 8vq3 by Molmil
CDK2-CyclinE1 in complex with allosteric inhibitor I-198.
Descriptor: (8R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(morpholin-4-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-6-(1,3-thiazole-5-carbonyl)-2,6-diazaspiro[3.4]octane-8-carboxamide, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1
Authors:Hirschi, M, Johnson, E, Zhang, Y, Liu, Z, Brodsky, O, Won, S.J, Nagata, A, Petroski, M.D, Majmudar, J.D, Niessen, S, VanArsdale, T, Gilbert, A.M, Hayward, M.M, Stewart, A.E, Nager, A.R, Melillo, B, Cravatt, B.
Deposit date:2024-01-17
Release date:2024-01-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Expanding the ligandable proteome by paralog hopping with covalent probes.
Biorxiv, 2024
4NST
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BU of 4nst by Molmil
Crystal structure of human Cdk12/Cyclin K in complex with ADP-aluminum fluoride
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, ...
Authors:Boesken, C.A, Farnung, L, Anand, K, Geyer, M.
Deposit date:2013-11-29
Release date:2014-03-26
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The structure and substrate specificity of human Cdk12/Cyclin K.
Nat Commun, 5, 2014
5CEI
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BU of 5cei by Molmil
Crystal structure of CDK8:Cyclin C complex with compound 22
Descriptor: 1,2-ETHANEDIOL, 4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide, Cyclin-C, ...
Authors:Kiefer, J.R, Schneider, E.V, Maskos, K, Koehler, M.F.T.
Deposit date:2015-07-06
Release date:2016-02-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Development of a Potent, Specific CDK8 Kinase Inhibitor Which Phenocopies CDK8/19 Knockout Cells.
Acs Med.Chem.Lett., 7, 2016
4II5
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BU of 4ii5 by Molmil
Structure of PCDK2/CYCLINA bound to ADP and 1 MAGNESIUM ION
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Cyclin-A2, Cyclin-dependent kinase 2, ...
Authors:Jacobsen, D.M, Bao, Z.-Q, O'Brien, P.J, Brooks III, C.L, Young, M.A.
Deposit date:2012-12-19
Release date:2013-01-23
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Price to be paid for two-metal catalysis: Magnesium ions that accelerate chemistry unavoidably limit product release from a PROTEIN KINASE
J.Am.Chem.Soc., 134, 2012
4IMY
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BU of 4imy by Molmil
The AFF4 scaffold binds human P-TEFb adjacent to HIV Tat
Descriptor: ADENOSINE MONOPHOSPHATE, AF4/FMR2 family member 4, Cyclin-T1, ...
Authors:Alber, T, Schulze-Gahmen, U.
Deposit date:2013-01-03
Release date:2013-03-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.94 Å)
Cite:The AFF4 scaffold binds human P-TEFb adjacent to HIV Tat.
Elife, 2, 2013
5XS2
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BU of 5xs2 by Molmil
CDK8-CYCC IN COMPLEX WITH COMPOUND 17:3-chloro-4-(4-pyridyl)-1H-pyrrole-2-carboxamide
Descriptor: 3-chloranyl-4-pyridin-4-yl-1H-pyrrole-2-carboxamide, Cyclin-C, Cyclin-dependent kinase 8, ...
Authors:Zhou, Z, Xu, Z.
Deposit date:2017-06-12
Release date:2017-08-09
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Discovery of potent and selective CDK8 inhibitors through FBDD approach
Bioorg. Med. Chem. Lett., 27, 2017
4Y72
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BU of 4y72 by Molmil
Human CDK1/CyclinB1/CKS2 With Inhibitor
Descriptor: Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2, G2/mitotic-specific cyclin-B1, ...
Authors:Brown, N.R, Korolchuk, S, Martin, M.P, Stanley, W, Moukhametzianov, R, Noble, M.E.M, Endicott, J.A.
Deposit date:2015-02-13
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:CDK1 structures reveal conserved and unique features of the essential cell cycle CDK.
Nat Commun, 6, 2015
5XQX
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Human CDK8-CYCC in complex with compound 4: N-methyl-4-(4-pyridyl)-1H-pyrrole-2-carboxamide
Descriptor: Cyclin-C, Cyclin-dependent kinase 8, GLYCEROL, ...
Authors:Zhou, Z, Xu, Z.H.
Deposit date:2017-06-07
Release date:2017-08-09
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of potent and selective CDK8 inhibitors through FBDD approach
Bioorg. Med. Chem. Lett., 27, 2017
7B5O
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BU of 7b5o by Molmil
Cryo-EM structure of the human CAK bound to ICEC0942 at 2.5 Angstroms resolution
Descriptor: (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, CDK-activating kinase assembly factor MAT1, Cyclin-H, ...
Authors:Greber, B.J, Remis, J, Ali, S, Nogales, E.
Deposit date:2020-12-05
Release date:2021-02-10
Last modified:2024-05-01
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:2.5 angstrom -resolution structure of human CDK-activating kinase bound to the clinical inhibitor ICEC0942.
Biophys.J., 120, 2021
7B5R
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BU of 7b5r by Molmil
Ubiquitin ligation to F-box protein substrates by SCF-RBR E3-E3 super-assembly: CUL1-RBX1-SKP1-SKP2-CKSHS1-Cyclin A-CDK2-p27
Descriptor: Cullin-1, Cyclin-A2, Cyclin-dependent kinase 2, ...
Authors:Horn-Ghetko, D, Prabu, J.R, Schulman, B.A.
Deposit date:2020-12-07
Release date:2021-02-10
Last modified:2021-03-10
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Ubiquitin ligation to F-box protein targets by SCF-RBR E3-E3 super-assembly.
Nature, 590, 2021
7B5Q
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BU of 7b5q by Molmil
Cryo-EM structure of the human CAK bound to ICEC0942 (PHENIX-OPLS3e)
Descriptor: (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, CDK-activating kinase assembly factor MAT1, Cyclin-H, ...
Authors:Greber, B.J, Remis, J, Ali, S, Nogales, E.
Deposit date:2020-12-05
Release date:2021-02-10
Last modified:2024-05-15
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:2.5 angstrom -resolution structure of human CDK-activating kinase bound to the clinical inhibitor ICEC0942.
Biophys.J., 120, 2021
7B5L
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BU of 7b5l by Molmil
Ubiquitin ligation to F-box protein substrates by SCF-RBR E3-E3 super-assembly: NEDD8-CUL1-RBX1-SKP1-SKP2-CKSHS1-Cyclin A-CDK2-p27-UBE2L3~Ub~ARIH1. Transition State 1
Descriptor: 5-azanylpentan-2-one, Cullin-1, Cyclin-A2, ...
Authors:Horn-Ghetko, D, Prabu, J.R, Schulman, B.A.
Deposit date:2020-12-04
Release date:2021-02-10
Last modified:2021-03-10
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Ubiquitin ligation to F-box protein targets by SCF-RBR E3-E3 super-assembly.
Nature, 590, 2021
6W9E
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BU of 6w9e by Molmil
Crystal Structure of Human CDK9/cyclinT1 in complex with MC180295
Descriptor: (4-amino-2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone, (4-amino-2-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone, Cyclin-T1, ...
Authors:Zhang, P, Wu, J.
Deposit date:2020-03-22
Release date:2021-09-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Comparative Modeling of CDK9 Inhibitors to Explore Selectivity and Structure-Activity Relationships
To Be Published
6TD3
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BU of 6td3 by Molmil
Structure of DDB1 bound to CR8-engaged CDK12-cyclinK
Descriptor: (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol, Cyclin-K, Cyclin-dependent kinase 12, ...
Authors:Bunker, R.D, Petzold, G, Kozicka, Z, Thoma, N.H.
Deposit date:2019-11-07
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.46 Å)
Cite:The CDK inhibitor CR8 acts as a molecular glue degrader that depletes cyclin K.
Nature, 585, 2020
3TNI
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BU of 3tni by Molmil
structure of CDK9/cyclin T F241L
Descriptor: Cyclin-T1, Cyclin-dependent kinase 9
Authors:Baumli, S, Hole, A.J, Endicott, J.A.
Deposit date:2011-09-01
Release date:2012-02-15
Last modified:2012-05-30
Method:X-RAY DIFFRACTION (3.234 Å)
Cite:The CDK9 C-helix Exhibits Conformational Plasticity That May Explain the Selectivity of CAN508.
Acs Chem.Biol., 7, 2012
3TNH
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BU of 3tnh by Molmil
CDK9/cyclin T in complex with CAN508
Descriptor: 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL, Cyclin-T1, Cyclin-dependent kinase 9
Authors:Baumli, S, Hole, A.J, Endicott, J.A.
Deposit date:2011-09-01
Release date:2012-02-15
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.202 Å)
Cite:The CDK9 C-helix Exhibits Conformational Plasticity That May Explain the Selectivity of CAN508.
Acs Chem.Biol., 7, 2012
5L1Z
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BU of 5l1z by Molmil
TAR complex with HIV-1 Tat-AFF4-P-TEFb
Descriptor: AF4/FMR2 family member 4, Cyclin-T1, Cyclin-dependent kinase 9, ...
Authors:Schulze-Gahmen, U, Hurley, J.
Deposit date:2016-07-29
Release date:2016-10-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (5.9 Å)
Cite:Insights into HIV-1 proviral transcription from integrative structure and dynamics of the Tat:AFF4:P-TEFb:TAR complex.
Elife, 5, 2016
6XD3
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BU of 6xd3 by Molmil
Structure of the human CAK in complex with THZ1
Descriptor: CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7, ...
Authors:Greber, B.J, Perez-Bertoldi, J.M, Lim, K, Iavarone, A.T, Toso, D.B, Nogales, E.
Deposit date:2020-06-09
Release date:2020-09-09
Last modified:2020-09-30
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:The cryoelectron microscopy structure of the human CDK-activating kinase.
Proc.Natl.Acad.Sci.USA, 117, 2020
6XBZ
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BU of 6xbz by Molmil
Structure of the human CDK-activating kinase
Descriptor: CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7, ...
Authors:Greber, B.J, Perez-Bertoldi, J.M, Lim, K, Iavarone, A.T, Toso, D.B, Nogales, E.
Deposit date:2020-06-07
Release date:2020-09-09
Last modified:2020-09-30
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:The cryoelectron microscopy structure of the human CDK-activating kinase.
Proc.Natl.Acad.Sci.USA, 117, 2020
5L2W
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BU of 5l2w by Molmil
The X-ray co-crystal structure of human CDK2/CyclinE and Dinaciclib.
Descriptor: 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, G1/S-specific cyclin-E1, ...
Authors:Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A.
Deposit date:2016-08-02
Release date:2016-08-24
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance.
Mol.Cancer Ther., 15, 2016
6XI8
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BU of 6xi8 by Molmil
Yeast TFIIK (Kin28/Ccl1/Tfb3) Complex
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, Cyclin CCL1, ...
Authors:van Eeuwen, T, Murakami, K, Li, T, Tsai, K.L.
Deposit date:2020-06-19
Release date:2021-04-28
Method:ELECTRON MICROSCOPY (3.64 Å)
Cite:Structure of TFIIK for phosphorylation of CTD of RNA polymerase II.
Sci Adv, 7, 2021
6T41
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CDK8/Cyclin C in complex with N-(4-chlorobenzyl)isoquinolin-4-amine
Descriptor: 1,2-ETHANEDIOL, Cyclin-C, Cyclin-dependent kinase 8, ...
Authors:Schneider, E.V, Maskos, K, Huber, R, Kuhn, C.-D.
Deposit date:2019-10-11
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:A precisely positioned MED12 activation helix stimulates CDK8 kinase activity.
Proc.Natl.Acad.Sci.USA, 117, 2020
5ACB
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BU of 5acb by Molmil
Crystal Structure of the Human Cdk12-Cyclink Complex
Descriptor: CYCLIN-DEPENDENT KINASE 12, CYCLIN-K, N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide
Authors:Dixon Clarke, S.E, Elkins, J.M, Pike, A.C.W, Mackenzie, A, Goubin, S, Strain-Damerell, C, Mahajan, P, Tallant, C, Chalk, R, Wiggers, H, Kopec, J, Fitzpatrick, F, Burgess-Brown, N, Carpenter, E.P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.
Deposit date:2015-08-14
Release date:2016-06-15
Last modified:2016-10-05
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Covalent Targeting of Remote Cysteine Residues to Develop Cdk12 and Cdk13 Inhibitors.
Nat.Chem.Biol., 12, 2016
5LMK
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BU of 5lmk by Molmil
Structure of phopsho-CDK2-cyclin A in complex with an ATP-competitive inhibitor
Descriptor: 4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide, Cyclin-A2, Cyclin-dependent kinase 2, ...
Authors:Echalier, A.
Deposit date:2016-08-01
Release date:2017-01-25
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.
Eur J Med Chem, 126, 2016
6TPA
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CDK8/CyclinC in complex with drug ETP-50775
Descriptor: (2~{R})-butane-1,2-diol, 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-(5-oxidanylidene-6-pyridin-4-yl-pyrido[2,3-b][1,5]benzoxazepin-9-yl)urea, Cyclin-C, ...
Authors:Munoz, I.G, Pastor, J, Martinez, S.
Deposit date:2019-12-12
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one derivatives as CDK8 inhibitors.
Eur.J.Med.Chem., 201, 2020

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