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7VDU
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The structure of cyclin-dependent kinase 2 (CDK2) in complex with Compound 1
Descriptor: Cyclin-dependent kinase 2, [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol
Authors:Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M.
Deposit date:2021-09-07
Release date:2022-03-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
7VTO
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BU of 7vto by Molmil
The crystal structure of PAK1 with the inhibitor GW8510
Descriptor: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE, Serine/threonine-protein kinase PAK 1
Authors:Zhu, S.J.
Deposit date:2021-10-30
Release date:2022-11-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:The crystal structure of PAK1 with the inhibitor GW8510
To Be Published
7XYH
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Crystal structure of CK2a2 complexed with AG1112
Descriptor: 1,2-ETHANEDIOL, 5-azanyl-3-[(~{Z})-1-cyano-2-(1~{H}-indol-3-yl)ethenyl]-1~{H}-pyrazole-4-carbonitrile, Casein kinase II subunit alpha'
Authors:Ikeda, A, Kinoshita, T, Tsuyuguchi, M.
Deposit date:2022-06-01
Release date:2023-01-18
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Bivalent binding mode of an amino-pyrazole inhibitor indicates the potentials for CK2 alpha 1-selective inhibitors.
Biochem.Biophys.Res.Commun., 630, 2022
7WJ6
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BU of 7wj6 by Molmil
Crystal Structure of the Kinase Domain of a Class III Lanthipeptide Synthetase CurKC
Descriptor: MAGNESIUM ION, Serine/threonine protein kinase
Authors:Huang, S, Wang, H.
Deposit date:2022-01-05
Release date:2022-11-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of a Unique Structural Motif in Lanthipeptide Synthetases for Substrate Binding and Interdomain Interactions.
Angew.Chem.Int.Ed.Engl., 61, 2022
7WJ7
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BU of 7wj7 by Molmil
Crystal Structure of the Kinase Domain with Adenosine of a Class III Lanthipeptide Synthetase CurKC
Descriptor: 2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, Serine/threonine protein kinase
Authors:Huang, S, Wang, H.
Deposit date:2022-01-05
Release date:2022-11-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of a Unique Structural Motif in Lanthipeptide Synthetases for Substrate Binding and Interdomain Interactions.
Angew.Chem.Int.Ed.Engl., 61, 2022
7W5C
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BU of 7w5c by Molmil
Crystal structure of Mitogen Activated Protein Kinase 4 (MPK4) from Arabidopsis thaliana
Descriptor: MAGNESIUM ION, Mitogen-activated protein kinase 4, Mitogen-activated protein kinase kinase 1, ...
Authors:Arold, S.T, Hameed, U.F.S.
Deposit date:2021-11-30
Release date:2022-12-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.201 Å)
Cite:Essential role of the CD docking motif of MPK4 in plant immunity, growth, and development.
New Phytol., 239, 2023
7Z4V
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BU of 7z4v by Molmil
Structure of Serine-Threonine kinase STK25 in complex with compound
Descriptor: 1,2-ETHANEDIOL, Serine/threonine-protein kinase 25, ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide
Authors:Nawrotek, A, Vuillard, L, Miallau, L.
Deposit date:2022-03-04
Release date:2022-04-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.644 Å)
Cite:Targeting non-alcoholic fatty liver disease: Design, X-ray co-crystal structure and synthesis of 'first-in-kind' inhibitors of serine/threonine kinase25.
Bioorg.Med.Chem.Lett., 75, 2022
7XZR
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Crystal structure of TNIK-AMPPNP-thiopeptide TP15 complex
Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SULFATE ION, ...
Authors:Hamada, K, Vinogradov, A.A, Zhang, Y, Chang, J.S, Nishimura, H, Goto, Y, Onaka, H, Suga, H, Ogata, K, Sengoku, T.
Deposit date:2022-06-03
Release date:2022-10-26
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:De Novo Discovery of Thiopeptide Pseudo-natural Products Acting as Potent and Selective TNIK Kinase Inhibitors.
J.Am.Chem.Soc., 144, 2022
7XZQ
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Crystal structure of TNIK-thiopeptide TP1 complex
Descriptor: 1,4-BUTANEDIOL, TRAF2 and NCK-interacting protein kinase, thiopeptide TP1
Authors:Hamada, K, Vinogradov, A.A, Zhang, Y, Chang, J.S, Nishimura, H, Goto, Y, Onaka, H, Suga, H, Ogata, K, Sengoku, T.
Deposit date:2022-06-03
Release date:2022-10-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:De Novo Discovery of Thiopeptide Pseudo-natural Products Acting as Potent and Selective TNIK Kinase Inhibitors.
J.Am.Chem.Soc., 144, 2022
7Z39
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BU of 7z39 by Molmil
Structure of Belumosudil bound to CK2alpha
Descriptor: 2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide, ACETATE ION, Casein kinase II subunit alpha, ...
Authors:Brear, P, Hyvonen, M.
Deposit date:2022-03-01
Release date:2022-10-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structure of the Rho-associated coiled-coil kinase 2 inhibitor belumosudil bound to CK2 alpha.
Acta Crystallogr.,Sect.F, 78, 2022
7EJV
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The co-crystal structure of DYRK2 with YK-2-69
Descriptor: Dual specificity tyrosine-phosphorylation-regulated kinase 2, [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone
Authors:Li, Z, Xiao, Y, Yuan, K, Kuang, W, Xiuquan, Y, Yang, P.
Deposit date:2021-04-02
Release date:2022-04-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Targeting dual-specificity tyrosine phosphorylation-regulated kinase 2 with a highly selective inhibitor for the treatment of prostate cancer.
Nat Commun, 13, 2022
7E0Z
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BU of 7e0z by Molmil
Crystal structure of PKAc-PLN complex
Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, PLN, ...
Authors:Qin, J, Yuchi, Z.
Deposit date:2021-01-28
Release date:2022-04-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.162 Å)
Cite:Structures of PKA-phospholamban complexes reveal a mechanism of familial dilated cardiomyopathy.
Elife, 11, 2022
7E12
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BU of 7e12 by Molmil
Crystal structure of PKAc-A11E complex
Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, THR-ARG-SER-GLU-ILE-ARG-ARG-ALA-SER-THR-ILE-GLU, ...
Authors:Qin, J, Lin, L, Yuchi, Z.
Deposit date:2021-01-28
Release date:2022-04-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.796 Å)
Cite:Structures of PKA-phospholamban complexes reveal a mechanism of familial dilated cardiomyopathy.
Elife, 11, 2022
7E11
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BU of 7e11 by Molmil
Crystal structure of PKAc-PLN R9C complex
Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, PLN, ...
Authors:Qin, J, Lin, L, Yuchi, Z.
Deposit date:2021-01-28
Release date:2022-04-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.43 Å)
Cite:Structures of PKA-phospholamban complexes reveal a mechanism of familial dilated cardiomyopathy.
Elife, 11, 2022
7F3G
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BU of 7f3g by Molmil
Crystal structure of DCLK1 kinase domain in complex with ruxolitinib
Descriptor: (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Isoform 4 of Serine/threonine-protein kinase DCLK1
Authors:Lim, H.J, Jang, D.M, Kim, H.S.
Deposit date:2021-06-16
Release date:2021-08-18
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Basis of Inhibition of DCLK1 by Ruxolitinib.
Int J Mol Sci, 22, 2021
7FHT
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BU of 7fht by Molmil
Crystal structure of DYRK1A in complex with RD0448
Descriptor: (5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Kikuchi, M, Sumida, Y, Hosoya, T, Kii, I, Umehara, T.
Deposit date:2021-07-30
Release date:2022-03-23
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A.
Eur.J.Med.Chem., 227, 2022
7FHS
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Crystal structure of DYRK1A in complex with RD0392
Descriptor: (5~{Z})-5-[(3-ethoxy-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, GLYCEROL
Authors:Kikuchi, M, Sumida, T, Hosoya, T, Kii, I, Umehara, T.
Deposit date:2021-07-30
Release date:2022-03-23
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A.
Eur.J.Med.Chem., 227, 2022
7FIC
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Reversible lysine-targeted probes reveal residence time-based kinase selectivity in vivo
Descriptor: 6-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-[4-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazin-1-yl]-~{N}-prop-2-ynyl-pyrimidine-4-carboxamide, Aurora kinase A, CHLORIDE ION
Authors:Craven, G.B, Wan, X.B, Taunton, J.
Deposit date:2021-07-31
Release date:2022-06-08
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Reversible lysine-targeted probes reveal residence time-based kinase selectivity.
Nat.Chem.Biol., 18, 2022
7F2X
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BU of 7f2x by Molmil
Crystal structure of MEK1 C121S mutant
Descriptor: MEK1 F11, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Fujioka, Y, Noda, N.N.
Deposit date:2021-06-15
Release date:2022-06-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.007 Å)
Cite:Qualitative differences in disease-associated MEK mutants reveal molecular signatures and aberrant signaling-crosstalk in cancer.
Nat Commun, 13, 2022
7JNT
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BU of 7jnt by Molmil
CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN COMPLEX WITH A POTENT AND SELECTIVE DUAL ROCK INHIBITOR
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide, ...
Authors:Muckelbauer, J.K.
Deposit date:2020-08-05
Release date:2020-09-02
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.214 Å)
Cite:Identification of 5H-chromeno[3,4-c]pyridine and 6H-isochromeno[3,4-c]pyridine derivatives as potent and selective dual ROCK inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
7JOU
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BU of 7jou by Molmil
CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK1) IN COMPLEX WITH A PHENYLPYRAZOLE AMIDE INHIBITOR
Descriptor: N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide, Rho-associated protein kinase 1
Authors:Muckelbauer, J.K.
Deposit date:2020-08-07
Release date:2020-09-02
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.318 Å)
Cite:Discovery of a phenylpyrazole amide ROCK inhibitor as a tool molecule for in vivo studies.
Bioorg.Med.Chem.Lett., 30, 2020
7JOV
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BU of 7jov by Molmil
CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN COMPLEX WITH A PHENYLPYRAZOLE AMIDE INHIBITOR
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide, ...
Authors:Muckelbauer, J.K.
Deposit date:2020-08-07
Release date:2020-09-02
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.586 Å)
Cite:Discovery of a phenylpyrazole amide ROCK inhibitor as a tool molecule for in vivo studies.
Bioorg.Med.Chem.Lett., 30, 2020
7KAC
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BU of 7kac by Molmil
Crystal structure of HPK1 (MAP4K1) kinase in complex with 5-{[4-{[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}-5-(1,3,4-OXADIAZOL-2-YL)PYRIMIDIN-2-YL]AMINO}-3,3-DIMETHYL-2-BENZOFURAN-1(3H)-ONE
Descriptor: 5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one, Isoform 2 of Mitogen-activated protein kinase kinase kinase kinase 1
Authors:Sheriff, S.
Deposit date:2020-09-30
Release date:2021-01-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Using yeast surface display to engineer a soluble and crystallizable construct of hematopoietic progenitor kinase 1 (HPK1).
Acta Crystallogr.,Sect.F, 77, 2021
7JXY
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Structure of TTBK1 kinase domain in complex with Compound 18
Descriptor: (3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol, Tau-tubulin kinase 1
Authors:Chodaprambil, J.V.
Deposit date:2020-08-28
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo.
J.Med.Chem., 64, 2021
7JXX
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Structure of TTBK1 kinase domain in complex with Compound 3
Descriptor: 4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol, SODIUM ION, Tau-tubulin kinase 1
Authors:Chodaprambil, J.V.
Deposit date:2020-08-28
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo.
J.Med.Chem., 64, 2021

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