4QYY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qyy by Molmil](/molmil-images/mine/4qyy) | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | Descriptor: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | Deposit date: | 2014-07-26 | Release date: | 2014-11-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase. J.Med.Chem., 57, 2014
|
|
4RC4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rc4 by Molmil](/molmil-images/mine/4rc4) | |
4QYH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qyh by Molmil](/molmil-images/mine/4qyh) | CHK1 kinase domain in complex with diazacarbazole GNE-783 | Descriptor: | 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | Authors: | Wiesmann, C, Wu, P. | Deposit date: | 2014-07-24 | Release date: | 2014-12-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1. Bioorg.Med.Chem.Lett., 24, 2014
|
|
4RC2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rc2 by Molmil](/molmil-images/mine/4rc2) | |
4QPM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qpm by Molmil](/molmil-images/mine/4qpm) | Structure of Bub1 kinase domain | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Lin, Z.H, Jia, L.Y, Tomchick, D.R, Luo, X.L, Yu, H.T. | Deposit date: | 2014-06-24 | Release date: | 2014-10-22 | Last modified: | 2014-12-24 | Method: | X-RAY DIFFRACTION (2.202 Å) | Cite: | Substrate-Specific Activation of the Mitotic Kinase Bub1 through Intramolecular Autophosphorylation and Kinetochore Targeting. Structure, 22, 2014
|
|
4QTE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qte by Molmil](/molmil-images/mine/4qte) | Structure of ERK2 in complex with VTX-11e, 4-{2-[(2-CHLORO-4-FLUOROPHENYL)AMINO]-5-METHYLPYRIMIDIN-4-YL}-N-[(1S)-1-(3-CHLOROPHENYL)-2-HYDROXYETHYL]-1H-PYRROLE-2-CARBOXAMIDE | Descriptor: | 1,2-ETHANEDIOL, 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide, CHLORIDE ION, ... | Authors: | Chaikuad, A, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-07-07 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics. Nat.Chem.Biol., 10, 2014
|
|
4QTB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qtb by Molmil](/molmil-images/mine/4qtb) | Structure of human ERK1 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Chaikuad, A, Keates, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-07-07 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics. Nat.Chem.Biol., 10, 2014
|
|
4QYG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qyg by Molmil](/molmil-images/mine/4qyg) | CHK1 kinase domain in complex with diazacarbazole compound 14 | Descriptor: | 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid, Serine/threonine-protein kinase Chk1 | Authors: | Wiesmann, C, Wu, P. | Deposit date: | 2014-07-24 | Release date: | 2014-12-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1. Bioorg.Med.Chem.Lett., 24, 2014
|
|
4R8Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4r8q by Molmil](/molmil-images/mine/4r8q) | |
4QYF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qyf by Molmil](/molmil-images/mine/4qyf) | CHK1 kinase domain in complex with aminopyrazine compound 13 | Descriptor: | 4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid, Serine/threonine-protein kinase Chk1 | Authors: | Appleton, B, Wu, P. | Deposit date: | 2014-07-24 | Release date: | 2014-12-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1. Bioorg.Med.Chem.Lett., 24, 2014
|
|
4RBL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rbl by Molmil](/molmil-images/mine/4rbl) | Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives | Descriptor: | 1,4,5,8-tetrahydroxyanthracene-9,10-dione, Serine/threonine-protein kinase pim-1 | Authors: | Zhang, W, Wan, X, Huang, N. | Deposit date: | 2014-09-12 | Release date: | 2015-03-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives To be Published, 2014
|
|
4R3C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4r3c by Molmil](/molmil-images/mine/4r3c) | Crystal structure of p38 alpha MAP kinase in complex with a novel isoform selective drug candidate | Descriptor: | 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, 6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine, CHLORIDE ION, ... | Authors: | Grum-Tokars, V.L, Minasov, G, Roy, S.M, Anderson, W.F, Watterson, D.M. | Deposit date: | 2014-08-14 | Release date: | 2015-02-25 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Targeting human central nervous system protein kinases: An isoform selective p38 alpha MAPK inhibitor that attenuates disease progression in Alzheimer's disease mouse models. ACS Chem Neurosci, 6, 2015
|
|
4QTA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qta by Molmil](/molmil-images/mine/4qta) | Structure of human ERK2 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, ... | Authors: | Chaikuad, A, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-07-07 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics. Nat.Chem.Biol., 10, 2014
|
|
4RC3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rc3 by Molmil](/molmil-images/mine/4rc3) | |
4QTD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qtd by Molmil](/molmil-images/mine/4qtd) | Structure of human JNK1 in complex with SCH772984 and the AMPPNP-hydrolysed triphosphate revealing the second type-I binding mode | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Chaikuad, A, Keates, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-07-07 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics. Nat.Chem.Biol., 10, 2014
|
|
4PDS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4pds by Molmil](/molmil-images/mine/4pds) | Crystal structure of Rad53 kinase domain and SCD2 in complex with AMPPNP | Descriptor: | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Serine/threonine-protein kinase RAD53 | Authors: | Ho, C.S, Wybenga-Groot, L.E, Ceccarelli, D.F, Sicheri, F. | Deposit date: | 2014-04-21 | Release date: | 2014-05-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural basis of Rad53 kinase activation by dimerization and activation segment exchange. Cell Signal., 26, 2014
|
|
4PF4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4pf4 by Molmil](/molmil-images/mine/4pf4) | 1.1A X-RAY STRUCTURE OF THE APO CATALYTIC DOMAIN OF DEATH-ASSOCIATED PROTEIN KINASE 1, aa 1-277 | Descriptor: | Death-associated protein kinase 1, GLYCEROL, MAGNESIUM ION, ... | Authors: | Temmerman, K, Simon, B, Wilmanns, M. | Deposit date: | 2014-04-28 | Release date: | 2014-05-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | 1.1A X-RAY STRUCTURE OF THE APO CATALYTIC DOMAIN OF DEATH-ASSOCIATED PROTEIN KINASE 1, aa 1-277 To Be Published
|
|
4RJ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rj3 by Molmil](/molmil-images/mine/4rj3) | CDK2 with EGFR inhibitor compound 8 | Descriptor: | 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine, ACETATE ION, Cyclin-dependent kinase 2 | Authors: | Eigenbrot, C, Yin, J. | Deposit date: | 2014-10-08 | Release date: | 2014-11-26 | Last modified: | 2015-01-14 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation. J.Med.Chem., 57, 2014
|
|
4S2Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4s2z by Molmil](/molmil-images/mine/4s2z) | |
4RVK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rvk by Molmil](/molmil-images/mine/4rvk) | CHK1 kinase domain with diazacarbazole compound 8: N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide | Descriptor: | N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide, Serine/threonine-protein kinase Chk1 | Authors: | Wiesmann, C, Wu, P. | Deposit date: | 2014-11-26 | Release date: | 2015-06-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1. J.Med.Chem., 58, 2015
|
|
4QP3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qp3 by Molmil](/molmil-images/mine/4qp3) | |
4QP4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qp4 by Molmil](/molmil-images/mine/4qp4) | |
4QMP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qmp by Molmil](/molmil-images/mine/4qmp) | MST3 IN COMPLEX WITH CDK1/2 INHIBITOR III, 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE | Descriptor: | 1,2-ETHANEDIOL, 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE, Serine/threonine-protein kinase 24 | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2014-06-16 | Release date: | 2015-07-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3). Chemmedchem, 11, 2016
|
|
4QPA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qpa by Molmil](/molmil-images/mine/4qpa) | |
4QMX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qmx by Molmil](/molmil-images/mine/4qmx) | MST3 in complex with SARACATINIB | Descriptor: | N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE, SERINE/THREONINE-PROTEIN KINASE 24 | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2014-06-16 | Release date: | 2015-07-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.882 Å) | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3). Chemmedchem, 11, 2016
|
|