5VD8
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![BU of 5vd8 by Molmil](/molmil-images/mine/5vd8) | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-099, a MK1775 analogue | Descriptor: | 1,2-ETHANEDIOL, 6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis of Wee family kinase inhibition by small molecules to be published
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6Z2V
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![BU of 6z2v by Molmil](/molmil-images/mine/6z2v) | CLK3 A319V mutant bound with beta-carboline KH-CARB13 (Cpd 3) | Descriptor: | (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3, ... | Authors: | Schroeder, M, Chaikuad, A, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-18 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
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6Z4Y
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![BU of 6z4y by Molmil](/molmil-images/mine/6z4y) | Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208 | Descriptor: | 1,2-ETHANEDIOL, 6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, Aurora kinase A, ... | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208 To Be Published
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5VCV
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![BU of 5vcv by Molmil](/molmil-images/mine/5vcv) | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Dasatinib | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... | Authors: | Zhu, J.-Y, Martin, M.P, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VD4
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![BU of 5vd4 by Molmil](/molmil-images/mine/5vd4) | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-016, a MK1775 analougue | Descriptor: | 1,2-ETHANEDIOL, 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structural basis of Wee family kinase inhibition by small molecules to be published
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5VDK
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![BU of 5vdk by Molmil](/molmil-images/mine/5vdk) | Crystal structure of human WEE2 kinase domain in complex with MK1775 | Descriptor: | 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, PHOSPHATE ION, Wee1-like protein kinase 2 | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-03 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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6Z44
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![BU of 6z44 by Molmil](/molmil-images/mine/6z44) | Crystal structure of the cAMP-dependent protein kinase A in complex with phenol | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, PHENOL, ... | Authors: | Oebbeke, M, Heine, A, Klebe, G. | Deposit date: | 2020-05-22 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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5VI9
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![BU of 5vi9 by Molmil](/molmil-images/mine/5vi9) | |
3UMW
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![BU of 3umw by Molmil](/molmil-images/mine/3umw) | Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indazol-3-yl)methylene]-6-methoxy-7-(piperazin-1-ylmethyl)benzofuran-3(2H)-one | Descriptor: | (2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2H)-one, GLYCEROL, Proto-oncogene serine/threonine-protein kinase pim-1, ... | Authors: | Parker, L.J, Handa, N, Yokoyama, S. | Deposit date: | 2011-11-14 | Release date: | 2012-10-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Rational evolution of a novel type of potent and selective proviral integration site in Moloney murine leukemia virus kinase 1 (PIM1) inhibitor from a screening-hit compound. J.Med.Chem., 55, 2012
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6ZLN
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![BU of 6zln by Molmil](/molmil-images/mine/6zln) | CLK1 bound with GW807982X (Cpd 8) | Descriptor: | 1,2-ETHANEDIOL, 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine, Dual specificity protein kinase CLK1 | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-06-30 | Release date: | 2020-08-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
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5VD2
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![BU of 5vd2 by Molmil](/molmil-images/mine/5vd2) | crystal structure of human WEE1 kinase domain in complex with PF-03814735 | Descriptor: | CHLORIDE ION, N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide, PHOSPHATE ION, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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3UDB
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![BU of 3udb by Molmil](/molmil-images/mine/3udb) | Crystal structure of SnRK2.6 | Descriptor: | CHLORIDE ION, Serine/threonine-protein kinase SRK2E | Authors: | Xie, T, Ren, R, Pang, Y, Yan, C. | Deposit date: | 2011-10-27 | Release date: | 2011-11-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.567 Å) | Cite: | Molecular mechanism for the inhibition of a critical component in the Arabidopsis thaliana abscisic acid signal transduction pathways, SnRK2.6, by the protein phosphatase ABI1 to be published
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5KBQ
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![BU of 5kbq by Molmil](/molmil-images/mine/5kbq) | Pak1 in complex with bis-anilino pyrimidine inhibitor | Descriptor: | Serine/threonine-protein kinase PAK 1, [4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol | Authors: | Ferguson, A. | Deposit date: | 2016-06-03 | Release date: | 2016-09-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors. ACS Med Chem Lett, 7, 2016
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6Z52
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![BU of 6z52 by Molmil](/molmil-images/mine/6z52) | Crystal structure of CLK3 in complex with macrocycle ODS2003136 | Descriptor: | 1,2-ETHANEDIOL, 11,15-dimethyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, CHLORIDE ION, ... | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Crystal structure of CLK3 in complex with macrocycle ODS2003136 To Be Published
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3UIX
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![BU of 3uix by Molmil](/molmil-images/mine/3uix) | |
5KGE
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![BU of 5kge by Molmil](/molmil-images/mine/5kge) | |
6ZIW
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![BU of 6ziw by Molmil](/molmil-images/mine/6ziw) | The IRAK3 Pseudokinase Domain Bound To ATPgammaS | Descriptor: | Interleukin-1 receptor-associated kinase 3, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, SULFATE ION | Authors: | Mathea, S, Chatterjee, D, Preuss, F, Kraemer, A, Knapp, S. | Deposit date: | 2020-06-26 | Release date: | 2020-07-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | The IRAK3 Pseudokinase Domain Bound To ATPgammaS To Be Published
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6ZJF
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![BU of 6zjf by Molmil](/molmil-images/mine/6zjf) | Crystal structure of STK17B (DRAK2) in complex with AP-229 | Descriptor: | 1,2-ETHANEDIOL, 2-[6-(4-cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B | Authors: | Chaikuad, A, Picado, A, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-06-28 | Release date: | 2020-07-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 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
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3UC3
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![BU of 3uc3 by Molmil](/molmil-images/mine/3uc3) | The crystal structure of Snf1-related kinase 2.3 | Descriptor: | COBALT (II) ION, Serine/threonine-protein kinase SRK2I | Authors: | Zhou, X.E, Ng, L.-M, Soon, F.-F, Kovach, A, Suino-Powell, K.M, Li, J, Melcher, K, Xu, H.E. | Deposit date: | 2011-10-25 | Release date: | 2011-12-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for basal activity and autoactivation of abscisic acid (ABA) signaling SnRK2 kinases. Proc.Natl.Acad.Sci.USA, 108, 2011
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3UO5
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![BU of 3uo5 by Molmil](/molmil-images/mine/3uo5) | Aurora A in complex with YL1-038-31 | Descriptor: | 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid, Serine/Threonine-Protein Kinase 6 | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7012 Å) | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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5KGI
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![BU of 5kgi by Molmil](/molmil-images/mine/5kgi) | |
3UOD
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![BU of 3uod by Molmil](/molmil-images/mine/3uod) | Aurora A in complex with RPM1693 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid, Aurora kinase A, ... | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5002 Å) | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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5VT1
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![BU of 5vt1 by Molmil](/molmil-images/mine/5vt1) | Crystal Structure of the Human CAMKK2B bound to a thiadiazinone benzamide inhibitor | Descriptor: | 4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide, Calcium/calmodulin-dependent protein kinase kinase 2, MAGNESIUM ION | Authors: | Counago, R.M, Asquith, C.R.M, Arruda, P, Edwards, A.M, Gileadi, O, Kalogirou, A.S, Koutentis, P.A, Structural Genomics Consortium (SGC) | Deposit date: | 2017-05-15 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 1,2,6-Thiadiazinones as Novel Narrow Spectrum Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CaMKK2) Inhibitors. Molecules, 23, 2018
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5VUA
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![BU of 5vua by Molmil](/molmil-images/mine/5vua) | Pim1 Kinase in complex with a benzofuranone inhibitor | Descriptor: | (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one, GLYCEROL, PHOSPHATE ION, ... | Authors: | Parker, L.J. | Deposit date: | 2017-05-18 | Release date: | 2017-12-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach J Chem Inf Model, 57, 2017
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5KGD
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![BU of 5kgd by Molmil](/molmil-images/mine/5kgd) | |