4L8M
 
 | | Human p38 MAP kinase in complex with a Dibenzoxepinone | | Descriptor: | Mitogen-activated protein kinase 14, N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide, octyl beta-D-glucopyranoside | | Authors: | Richters, A, Mayer-Wrangowski, S.C, Gruetter, C, Rauh, D. | | Deposit date: | 2013-06-17 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Metabolically Stable Dibenzo[b,e]oxepin-11(6H)-ones as Highly Selective p38 MAP Kinase Inhibitors: Optimizing Anti-Cytokine Activity in Human Whole Blood.
J.Med.Chem., 56, 2013
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2BZI
 | | CRYSTAL STRUCTURE OF THE HUMAN PIM1 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU2 | | Descriptor: | PROTO-ONCOGENE SERINE THREONINE PROTEIN KINASE PIM1, RU-PYRIDOCARBAZOLE-2 | | Authors: | Debreczeni, J.E, Bullock, A, Knapp, S, von Delft, F, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A. | | Deposit date: | 2005-08-18 | | Release date: | 2005-12-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of the Human Pim1 in Complex with Ruthenium Organometallic Ligands
To be Published
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2CDZ
 | | CRYSTAL STRUCTURE OF THE HUMAN P21-ACTIVATED KINASE 4 IN COMPLEX WITH CGP74514A | | Descriptor: | CHLORIDE ION, N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ETHYL-9H-PURINE-2,6-DIAMINE, SERINE/THREONINE-PROTEIN KINASE PAK 4, ... | | Authors: | Debreczeni, J.E, Ugochukwu, E, Eswaran, J, Filippakopoulos, P, Das, S, Fedorov, O, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A, von Delft, F, Knapp, S. | | Deposit date: | 2006-01-31 | | Release date: | 2006-02-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of the P21-Activated Kinases Pak4, Pak5, and Pak6 Reveal Catalytic Domain Plasticity of Active Group II Paks.
Structure, 15, 2007
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2CGV
 | | Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | | Descriptor: | (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2006-03-09 | | Release date: | 2006-04-05 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
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2CGW
 | | Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | | Descriptor: | 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE), SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2006-03-09 | | Release date: | 2006-04-05 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
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4LG4
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2CGU
 | | Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | | Descriptor: | 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2006-03-09 | | Release date: | 2006-04-05 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
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2C6O
 | | Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2005-11-10 | | Release date: | 2005-12-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Triazolo[1,5-a]pyrimidines as novel CDK2 inhibitors: protein structure-guided design and SAR.
Bioorg. Med. Chem. Lett., 16, 2006
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2C6L
 | | Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor | | Descriptor: | 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2005-11-10 | | Release date: | 2005-12-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Triazolo[1,5-A]Pyrimidines as Novel Cdk2 Inhibitors: Protein Structure-Guided Design and Sar.
Bioorg.Med.Chem.Lett., 16, 2006
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2CN8
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2C68
 | | Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor | | Descriptor: | (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2005-11-08 | | Release date: | 2005-12-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Triazolo[1,5-A]Pyrimidines as Novel Cdk2 Inhibitors: Protein Structure-Guided Design and Sar.
Bioorg.Med.Chem.Lett., 16, 2006
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4LOO
 | | Structural basis of autoactivation of p38 alpha induced by TAB1 (Monoclinic crystal form) | | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, Mitogen-activated protein kinase 14, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | | Authors: | Chaikuad, A, DeNicola, G.F, Krojer, T, Allerston, C.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Marber, M.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-07-13 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Mechanism and consequence of the autoactivation of p38 alpha mitogen-activated protein kinase promoted by TAB1.
Nat.Struct.Mol.Biol., 20, 2013
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4LOQ
 | | Structural basis of autoactivation of p38 alpha induced by TAB1 (Tetragonal crystal form with bound sulphate) | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, Mitogen-activated protein kinase 14, ... | | Authors: | Chaikuad, A, DeNicola, G.F, Yue, W.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Marber, M.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-07-13 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.319 Å) | | Cite: | Mechanism and consequence of the autoactivation of p38 alpha mitogen-activated protein kinase promoted by TAB1.
Nat.Struct.Mol.Biol., 20, 2013
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2BIY
 | | Structure of PDK1-S241A mutant kinase domain | | Descriptor: | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1, ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ... | | Authors: | Komander, D, Kular, G.S, Deak, M, Alessi, D.R, van Aalten, D.M.F. | | Deposit date: | 2005-01-26 | | Release date: | 2005-02-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Role of T-loop phosphorylation in PDK1 activation, stability, and substrate binding.
J. Biol. Chem., 280, 2005
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2BRG
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-05 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2BR1
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-04-29 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2BRM
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-09 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2BRH
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-05 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2C3K
 | | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification | | Descriptor: | 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Francis, G, Howes, R, Kierstan, P, Potter, A. | | Deposit date: | 2005-10-10 | | Release date: | 2005-11-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Bioorg.Med.Chem., 14, 2006
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2BRB
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-04 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2C3J
 | | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification | | Descriptor: | DEBROMOHYMENIALDISINE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFITE ION | | Authors: | Foloppe, N, Fisher, L.M, Francis, G, Howes, R, Kierstan, P, Potter, A. | | Deposit date: | 2005-10-10 | | Release date: | 2005-11-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Bioorg.Med.Chem., 14, 2006
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2C30
 | | Crystal Structure Of The Human P21-Activated Kinase 6 | | Descriptor: | CHLORIDE ION, PHOSPHATE ION, SERINE/THREONINE-PROTEIN KINASE PAK 6 | | Authors: | Filippakopoulos, P, Berridge, G, Bray, J, Burgess, N, Colebrook, S, Das, S, Eswaran, J, Gileadi, O, Papagrigoriou, E, Savitsky, P, Smee, C, Turnbull, A, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A, von Delft, F, Knapp, S. | | Deposit date: | 2005-10-02 | | Release date: | 2006-02-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structures of the P21-Activated Kinases Pak4, Pak5, and Pak6 Reveal Catalytic Domain Plasticity of Active Group II Paks.
Structure, 15, 2007
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2BVA
 | | Crystal structure of the human P21-activated kinase 4 | | Descriptor: | P21-ACTIVATED KINASE 4 | | Authors: | Debreczeni, J.E, Bunkoczi, G, Eswaran, J, Filippakopoulos, P, Das, S, Fedorov, O, Sundstrom, M, Arrowsmith, C, Edwards, A, von Delft, F, Knapp, S. | | Deposit date: | 2005-06-23 | | Release date: | 2005-07-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of the P21-Activated Kinases Pak4, Pak5, and Pak6 Reveal Catalytic Domain Plasticity of Active Group II Paks.
Structure, 15, 2007
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2C6I
 | | Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor | | Descriptor: | 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2005-11-10 | | Release date: | 2005-12-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Triazolo[1,5-A]Pyrimidines as Novel Cdk2 Inhibitors: Protein Structure-Guided Design and Sar.
Bioorg.Med.Chem.Lett., 16, 2006
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2BZH
 | | CRYSTAL STRUCTURE OF THE HUMAN PIM1 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU1 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, PROTO-ONCOGENE SERINE THREONINE PROTEIN KINASE PIM1, ... | | Authors: | Debreczeni, J.E, Bullock, A, Knapp, S, von Delft, F, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A. | | Deposit date: | 2005-08-18 | | Release date: | 2005-12-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of the Human Pim1 in Complex with Ruthenium Organometallic Ligands
To be Published
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