3WF8
| Crystal structure of S6K1 kinase domain in complex with a quinoline derivative 2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate | Descriptor: | 2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate, GLYCEROL, Ribosomal protein S6 kinase beta-1, ... | Authors: | Niwa, H, Shirouzu, M, Yokoyama, S. | Deposit date: | 2013-07-17 | Release date: | 2014-08-06 | Last modified: | 2014-10-29 | Method: | X-RAY DIFFRACTION (1.975 Å) | Cite: | Crystal structures of the S6K1 kinase domain in complexes with inhibitors J.Struct.Funct.Genom., 15, 2014
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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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5VUC
| Pim1 Kinase in complex with a benzofuranone inhibitor | Descriptor: | (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | Authors: | Parker, L.J. | Deposit date: | 2017-05-18 | Release date: | 2017-12-13 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (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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1FJS
| CRYSTAL STRUCTURE OF THE INHIBITOR ZK-807834 (CI-1031) COMPLEXED WITH FACTOR XA | Descriptor: | CALCIUM ION, CHLORIDE ION, COAGULATION FACTOR XA, ... | Authors: | Adler, M, Whitlow, M. | Deposit date: | 2000-08-08 | Release date: | 2000-10-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Preparation, characterization, and the crystal structure of the inhibitor ZK-807834 (CI-1031) complexed with factor Xa. Biochemistry, 39, 2000
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5YVB
| Structure of CaMKK2 in complex with CKI-011 | Descriptor: | (3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | Authors: | Niwa, H, Handa, N, Yokoyama, S. | Deposit date: | 2017-11-24 | Release date: | 2018-12-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method. J.Mol.Graph.Model., 99, 2020
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5YV9
| Structure of CaMKK2 in complex with CKI-009 | Descriptor: | 5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic acid, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | Authors: | Niwa, H, Handa, N, Yokoyama, S. | Deposit date: | 2017-11-24 | Release date: | 2018-12-05 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method. J.Mol.Graph.Model., 99, 2020
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5YWX
| Crystal structure of hematopoietic prostaglandin D synthase in complex with F092 | Descriptor: | GLUTATHIONE, GLYCEROL, Hematopoietic prostaglandin D synthase, ... | Authors: | Kamo, M, Furubayashi, N, Inaka, K, Aritake, K, Omura, A, Tanaka, A. | Deposit date: | 2017-11-30 | Release date: | 2018-09-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Characterization of crystal water molecules in a high-affinity inhibitor and hematopoietic prostaglandin D synthase complex by interaction energy studies. Bioorg. Med. Chem., 26, 2018
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5VUB
| Pim1 Kinase in complex with a benzofuranone inhibitor | Descriptor: | (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | Authors: | Parker, L.J. | Deposit date: | 2017-05-18 | Release date: | 2017-12-13 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (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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5YVA
| Structure of CaMKK2 in complex with CKI-010 | Descriptor: | 3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | Authors: | Niwa, H, Handa, N, Yokoyama, S. | Deposit date: | 2017-11-24 | Release date: | 2018-12-05 | Last modified: | 2020-06-10 | Method: | X-RAY DIFFRACTION (2.574 Å) | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method. J.Mol.Graph.Model., 99, 2020
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5YVC
| Structure of CaMKK2 in complex with CKI-012 | Descriptor: | 3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | Authors: | Niwa, H, Handa, N, Yokoyama, S. | Deposit date: | 2017-11-24 | Release date: | 2018-12-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method. J.Mol.Graph.Model., 99, 2020
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5YV8
| Structure of CaMKK2 in complex with CKI-002 | Descriptor: | 1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | Authors: | Niwa, H, Handa, N, Yokoyama, S. | Deposit date: | 2017-11-24 | Release date: | 2018-12-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.927 Å) | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method. J.Mol.Graph.Model., 99, 2020
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