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7KL2
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BU of 7kl2 by Molmil
Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D)
Descriptor: Calcium/calmodulin-dependent protein kinase type II subunit alpha, Glutamate receptor ionotropic, NMDA 2B
Authors:Ozden, C, Stratton, M.M, Garman, S.C.
Deposit date:2020-10-28
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D)
To Be Published
6MT0
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BU of 6mt0 by Molmil
Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolodihydropyrrolone inhibitor
Descriptor: 3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one, GLYCEROL, Serine/threonine-protein kinase pim-1
Authors:Mohr, C.
Deposit date:2018-10-18
Release date:2019-01-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of ( R)-8-(6-Methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4- b]pyrrol-2-yl)-3-(1-methylcyclopropyl)-2-((1-methylcyclopropyl)amino)quinazolin-4(3 H)-one, a Potent and Selective Pim-1/2 Kinase Inhibitor for Hematological Malignancies.
J. Med. Chem., 62, 2019
6N3L
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Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents
Descriptor: N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide, eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2
Authors:Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R.
Deposit date:2018-11-15
Release date:2019-10-09
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Acs Med.Chem.Lett., 10, 2019
6VZK
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BU of 6vzk by Molmil
Crystal structure of human CaMKII-alpha (CAMK2A)kinase domain
Descriptor: 4'-HYDROXYCINNAMIC ACID, Calcium/calmodulin-dependent protein kinase type II subunit alpha
Authors:Ozden, C, Stratton, M.M, Garman, S.C.
Deposit date:2020-02-28
Release date:2020-04-22
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Characterization of CaMKII alpha holoenzyme stability.
Protein Sci., 29, 2020
6MNH
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BU of 6mnh by Molmil
ULK1 Unc-51 like autophagy activating kinase in complex with inhibitor BTC
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide, ...
Authors:Hendle, J, Sauder, J.M, Hickey, M.J, Rauch, C.T, Maletic, M, Schwinn, K.D.
Deposit date:2018-10-01
Release date:2019-03-27
Last modified:2019-11-13
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Idea2Data: Toward a New Paradigm for Drug Discovery.
Acs Med.Chem.Lett., 10, 2019
6VXU
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BU of 6vxu by Molmil
Structure of Human Vaccinia-related Kinase 1 (VRK1) bound to ACH471
Descriptor: (7R)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, (7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, GLYCEROL, ...
Authors:dos Reis, C.V, Dutra, L.A, Gama, F.H, Mascarello, A, Azevedo, H, Guimaraes, C.R, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC)
Deposit date:2020-02-24
Release date:2021-03-03
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of Human Vaccinia-related Kinase 1 (VRK1) bound to ACH471
To Be Published
6N3N
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BU of 6n3n by Molmil
Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents
Descriptor: N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide, eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2
Authors:Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R.
Deposit date:2018-11-15
Release date:2019-10-09
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.01 Å)
Cite:Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Acs Med.Chem.Lett., 10, 2019
6MYN
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BU of 6myn by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to inhibitor R7
Descriptor: (5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Harris, S.F, Smith, M, Barker, J.
Deposit date:2018-11-01
Release date:2019-08-07
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.744 Å)
Cite:Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1).
Acs Med.Chem.Lett., 10, 2019
6WLY
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BU of 6wly by Molmil
PAK4 kinase domain in complex with LIMK1 Thr508 substrate peptide
Descriptor: LIM Kinase 1 peptide, Serine/threonine-protein kinase PAK 4
Authors:Chetty, A.K, Ha, B.H, Boggon, T.J.
Deposit date:2020-04-20
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Recognition of physiological phosphorylation sites by p21-activated kinase 4.
J.Struct.Biol., 211, 2020
6WLX
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BU of 6wlx by Molmil
PAK4 kinase domain in complex with beta-catenin Ser675 substrate peptide
Descriptor: Catenin beta-1, Serine/threonine-protein kinase PAK 4
Authors:Chetty, A.K, Ha, B.H, Boggon, T.J.
Deposit date:2020-04-20
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Recognition of physiological phosphorylation sites by p21-activated kinase 4.
J.Struct.Biol., 211, 2020
6N3O
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BU of 6n3o by Molmil
Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents
Descriptor: N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide, eIF-2-alpha kinase GCN2
Authors:Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R.
Deposit date:2018-11-15
Release date:2019-10-09
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Acs Med.Chem.Lett., 10, 2019
6NCG
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BU of 6ncg by Molmil
Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to pyridin-benzenesulfonamide inhibitor
Descriptor: 4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide, SULFATE ION, Serine/threonine-protein kinase VRK2
Authors:dos Reis, C.V, Chiodi, C.G, de Souza, G.P, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Counago, R.M, Massirer, K.B, Elkins, J.M, Arruda, P, Edwards, A.M, Structural Genomics Consortium (SGC)
Deposit date:2018-12-11
Release date:2019-01-16
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to pyridin-benzenesulfonamide inhibitor
To Be Published
6NFZ
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BU of 6nfz by Molmil
Crystal structure of diphosphorylated HPK1 kinase domain in complex with sunitinib in the active state.
Descriptor: Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
Authors:Johnson, E, McTigue, M, Cronin, C.N.
Deposit date:2018-12-21
Release date:2019-05-01
Last modified:2019-06-26
Method:X-RAY DIFFRACTION (2.966 Å)
Cite:Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
6NO8
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BU of 6no8 by Molmil
PIM1 in complex with Cpd9 ((R)-5-amino-N-(3-(4-aminoazepan-1-yl)-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide)
Descriptor: 5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1
Authors:Murray, J.M, wang, X.
Deposit date:2019-01-15
Release date:2019-11-27
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.377 Å)
Cite:Optimization of Pan-Pim Kinase Activity and Oral Bioavailability Leading to Diaminopyrazole (GDC-0339) for the Treatment of Multiple Myeloma
To be published
6X5Q
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BU of 6x5q by Molmil
Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluA1
Descriptor: Calcium/calmodulin-dependent protein kinase type II subunit alpha, GLYCEROL, Glutamate receptor 1
Authors:Ozden, C, Stratton, M.M, Garman, S.C.
Deposit date:2020-05-26
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:CaMKII binds both substrates and activators at the active site.
Cell Rep, 40, 2022
6NG0
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BU of 6ng0 by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with sunitinib in the inactive state.
Descriptor: Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide
Authors:Johnson, E, McTigue, M, Cronin, C.N.
Deposit date:2018-12-21
Release date:2019-05-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
6WPP
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BU of 6wpp by Molmil
HUMAN NIK IN COMPLEX WITH LIGAND COMPOUND X
Descriptor: 5-fluoro-N-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine, Mitogen-activated protein kinase kinase kinase 14
Authors:Shih, A.Y, Hack, M, Mirzadegan, T.
Deposit date:2020-04-27
Release date:2020-08-26
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Impact of Protein Preparation on Resulting Accuracy of FEP Calculations.
J.Chem.Inf.Model., 60, 2020
6NBS
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BU of 6nbs by Molmil
WT ERK2 with compound 2507-8
Descriptor: (5S)-5-benzyl-4,5-dihydro-1H-imidazol-2-amine, GLYCEROL, Mitogen-activated protein kinase 1, ...
Authors:Sammons, R.M, Perry, N.A, Cho, E.J, Kaoud, T.S, Zamora-Olivares, D.P, Piserchio, A, Houghten, R.A, Giulianotti, M, Li, Y, Debevec, G, Gurevich, V.V, Ghose, R, Iverson, T.M, Dalby, K.N.
Deposit date:2018-12-10
Release date:2019-07-31
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A Novel Class of Common Docking Domain Inhibitors That Prevent ERK2 Activation and Substrate Phosphorylation.
Acs Chem.Biol., 14, 2019
6NO9
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PIM1 in complex with Cpd16 (5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide)
Descriptor: 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide, GLYCEROL, PHOSPHATE ION, ...
Authors:Murray, J.M, Noland, C.
Deposit date:2019-01-15
Release date:2019-02-27
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.712 Å)
Cite:Optimization of Pan-Pim Kinase Activity and Oral Bioavailability Leading to Diaminopyrazole (GDC-0339) for the Treatment of Multiple Myeloma.
J. Med. Chem., 62, 2019
6X5G
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BU of 6x5g by Molmil
Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and LRRC7 inhibitory domain
Descriptor: BICINE, Calcium/calmodulin-dependent protein kinase type II subunit alpha, GLYCEROL, ...
Authors:Ozden, C, Stratton, M.M, Garman, S.C.
Deposit date:2020-05-26
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:CaMKII binds both substrates and activators at the active site.
Cell Rep, 40, 2022
6NFY
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BU of 6nfy by Molmil
Crystal structure of nonphosphorylated, HPK1 kinase domain in complex with sunitinib in the inactive state.
Descriptor: Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide
Authors:Johnson, E, McTigue, M, Cronin, C.N.
Deposit date:2018-12-21
Release date:2019-05-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
6XKA
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BU of 6xka by Molmil
TPX2 residues 7-20 fused to Aurora A residues 116-389 dephosphorylated, and CoAlated on C290
Descriptor: COENZYME A, TPX2 fragment - Aurora A kinase domain fusion
Authors:Lim, D.C, Yaffe, M.B.
Deposit date:2020-06-26
Release date:2020-08-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Redox priming promotes Aurora A activation during mitosis.
Sci.Signal., 13, 2020
6N6O
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Crystal structure of the human TTK in complex with an inhibitor
Descriptor: 1,2-ETHANEDIOL, 4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide, Dual specificity protein kinase TTK, ...
Authors:Fenalti, G.
Deposit date:2018-11-26
Release date:2019-05-15
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Design and Optimization Leading to an Orally Active TTK Protein Kinase Inhibitor with Robust Single Agent Efficacy.
J.Med.Chem., 62, 2019
6XIH
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Structure-guided optimization of a novel class of ASK1 inhibitors with increased sp3 character and an exquisite selectivity profile
Descriptor: (2R)-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}oxane-2-carboxamide, Mitogen-activated protein kinase kinase kinase 5
Authors:Dougan, D.R.
Deposit date:2020-06-19
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-guided optimization of a novel class of ASK1 inhibitors with increased sp3character and an exquisite selectivity profile.
Bioorg.Med.Chem.Lett., 30, 2020
6NPN
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BU of 6npn by Molmil
Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine-3-hydroxyindazole inhibitor
Descriptor: (7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ...
Authors:Counago, R.M, dos Reis, C.V, Takarada, J.E, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC)
Deposit date:2019-01-18
Release date:2019-02-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine-3-hydroxyindazole inhibitor
To Be Published

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