6Y80
| Fragment KCL_916 in complex with MAP kinase p38-alpha | Descriptor: | 1-(2-adamantylmethyl)-3-ethyl-guanidine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6Y4V
| Crystal structure of p38 in complex with SR68 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6YK7
| Crystal structure of p38 in complex with SR43 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-05 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y6V
| p38a bound with MCP-81 | Descriptor: | 5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-27 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y81
| Fragment KCL_1088 in complex with MAP kinase p38-alpha | Descriptor: | (3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide, 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6Y82
| Fragment KCL_804 in complex with MAP kinase p38-alpha | Descriptor: | (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Fragment KCL_804 in complex with MAP kinase p38-alpha To Be Published
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6Y8H
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6YCW
| Fragment KCL_K767 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, Mitogen-activated protein kinase 14, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-19 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6Y4W
| Crystal structure of p38 in complex with SR69 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y7X
| Fragment KCL_771 in complex with MAP kinase p38-alpha | Descriptor: | (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6YCU
| Fragment KCL_K777 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-19 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6Y7W
| Fragment KCL_1337 in complex with MAP kinase p38-alpha | Descriptor: | (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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7QUV
| Crystal structure of human Calprotectin (S100A8/S100A9) in complex with Peptide 3 | Descriptor: | 1,2-ETHANEDIOL, 4-methanoyl-2-(6-oxidanyl-3-oxidanylidene-4~{H}-xanthen-9-yl)benzoic acid, AMINO GROUP, ... | Authors: | Diaz-Perlas, C, Heinis, C, Pojer, F, Lau, K. | Deposit date: | 2022-01-19 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | High-affinity peptides developed against calprotectin and their application as synthetic ligands in diagnostic assays. Nat Commun, 14, 2023
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4ZTH
| Structure of human p38aMAPK-arylpyridazinylpyridine fragment complex used in inhibitor discovery | Descriptor: | 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, 6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine, BETA-MERCAPTOETHANOL, ... | Authors: | Grum-Tokars, V.L, Roy, S.M, Watterson, D.M. | Deposit date: | 2015-05-14 | Release date: | 2016-06-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | A Selective and Brain Penetrant p38 alpha MAPK Inhibitor Candidate for Neurologic and Neuropsychiatric Disorders That Attenuates Neuroinflammation and Cognitive Dysfunction. J.Med.Chem., 62, 2019
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6DS2
| Crystal structure of Ni(II)-bound human calprotectin | Descriptor: | NICKEL (II) ION, Protein S100-A8, Protein S100-A9, ... | Authors: | Nolan, E.M, Drennan, C.L, Nakashige, T.G. | Deposit date: | 2018-06-13 | Release date: | 2018-07-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Biophysical Examination of the Calcium-Modulated Nickel-Binding Properties of Human Calprotectin Reveals Conformational Change in the EF-Hand Domains and His3Asp Site. Biochemistry, 57, 2018
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8EFJ
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7PVU
| Crystal structure of p38alpha C162S in complex with CAS2094511-69-8, P 1 21 1 | Descriptor: | Mitogen-activated protein kinase 14, N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)-2-fluorobenzene-1-sulfonamide | Authors: | Baginski, B, Pous, J, Gonzalez, L, Macias, M.J, Nebreda, A.R. | Deposit date: | 2021-10-05 | Release date: | 2023-05-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.154 Å) | Cite: | Characterization of p38 alpha autophosphorylation inhibitors that target the non-canonical activation pathway. Nat Commun, 14, 2023
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1IRJ
| Crystal Structure of the MRP14 complexed with CHAPS | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CALCIUM ION, Migration Inhibitory Factor-Related Protein 14 | Authors: | Itou, H, Yao, M, Watanabe, N, Nishihira, J, Tanaka, I. | Deposit date: | 2001-10-09 | Release date: | 2002-02-27 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The crystal structure of human MRP14 (S100A9), a Ca(2+)-dependent regulator protein in inflammatory process. J.Mol.Biol., 316, 2002
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5R97
| PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13662a in complex with MAP kinase p38-alpha | Descriptor: | 4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-04 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.438 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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5R9L
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5RA3
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5R94
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5R9H
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5R9Y
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5R95
| PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL093 in complex with MAP kinase p38-alpha | Descriptor: | 1,2-ETHANEDIOL, 1-(4-aminophenyl)pyrrole-2,5-dione, CHLORIDE ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-04 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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