4LOQ
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![BU of 4loq by Molmil](/molmil-images/mine/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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4LOP
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![BU of 4lop by Molmil](/molmil-images/mine/4lop) | Structural basis of autoactivation of p38 alpha induced by TAB1 (Tetragonal crystal form) | Descriptor: | 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, L(+)-TARTARIC ACID, ... | 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 (2.049 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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6Y7Y
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![BU of 6y7y by Molmil](/molmil-images/mine/6y7y) | Fragments KCL_771 and KCL_802 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, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | 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 (1.51 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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6Y80
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![BU of 6y80 by Molmil](/molmil-images/mine/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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6Y81
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![BU of 6y81 by Molmil](/molmil-images/mine/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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6YCW
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![BU of 6ycw by Molmil](/molmil-images/mine/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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6Y7X
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![BU of 6y7x by Molmil](/molmil-images/mine/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
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![BU of 6ycu by Molmil](/molmil-images/mine/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
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![BU of 6y7w by Molmil](/molmil-images/mine/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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5IFM
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![BU of 5ifm by Molmil](/molmil-images/mine/5ifm) | Human NONO (p54nrb) Homodimer | Descriptor: | CHLORIDE ION, GLYCEROL, Non-POU domain-containing octamer-binding protein, ... | Authors: | Knott, G.J, Bond, C.S. | Deposit date: | 2016-02-26 | Release date: | 2016-11-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A crystallographic study of human NONO (p54(nrb)): overcoming pathological problems with purification, data collection and noncrystallographic symmetry. Acta Crystallogr D Struct Biol, 72, 2016
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4CPG
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![BU of 4cpg by Molmil](/molmil-images/mine/4cpg) | |
6SO2
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![BU of 6so2 by Molmil](/molmil-images/mine/6so2) | Fragment N13460a in complex with MAP kinase p38-alpha | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-28 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 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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6SPL
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![BU of 6spl by Molmil](/molmil-images/mine/6spl) | Fragment KCL615 in complex with MAP kinase p38-alpha | Descriptor: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-09-01 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 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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6SO1
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![BU of 6so1 by Molmil](/molmil-images/mine/6so1) | Fragment N13569a in complex with MAP kinase p38-alpha | Descriptor: | 1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-28 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.66 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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6SOI
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![BU of 6soi by Molmil](/molmil-images/mine/6soi) | Fragment N13788a in complex with MAP kinase p38-alpha | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 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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6SOT
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![BU of 6sot by Molmil](/molmil-images/mine/6sot) | Fragment N11290a in complex with MAP kinase p38-alpha | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methylphenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | 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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6SOD
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![BU of 6sod by Molmil](/molmil-images/mine/6sod) | Fragment N14056a in complex with MAP kinase p38-alpha | Descriptor: | 1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.87 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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6SOU
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![BU of 6sou by Molmil](/molmil-images/mine/6sou) | Fragment N13565a in complex with MAP kinase p38-alpha | Descriptor: | 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone, CHLORIDE ION, Mitogen-activated protein kinase 14, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 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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6SO4
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![BU of 6so4 by Molmil](/molmil-images/mine/6so4) | Fragment RZ132 in complex with MAP kinase p38-alpha | Descriptor: | (2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51 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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6SP9
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![BU of 6sp9 by Molmil](/molmil-images/mine/6sp9) | Fragment KCL802 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, CALCIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-31 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.22 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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6SOV
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![BU of 6sov by Molmil](/molmil-images/mine/6sov) | Fragments KCL_615 and KCL_802 in complex with MAP kinase p38-alpha | Descriptor: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-30 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.31 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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5R88
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![BU of 5r88 by Molmil](/molmil-images/mine/5r88) | |
5R8P
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![BU of 5r8p by Molmil](/molmil-images/mine/5r8p) | |
5R96
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![BU of 5r96 by Molmil](/molmil-images/mine/5r96) | |
5R8J
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![BU of 5r8j by Molmil](/molmil-images/mine/5r8j) | |