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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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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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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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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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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6Y7Z
 | | Fragment KCL_914 in complex with MAP kinase p38-alpha | | Descriptor: | 1-(1-adamantyl)-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 (1.35 Å) | | Cite: | Fragment KCL_914 in complex with MAP kinase p38-alpha
To Be Published
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6Y8H
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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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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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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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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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5R9V
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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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5R94
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5R9L
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5R8V
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5R8U
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5R93
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5R9H
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5R9K
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5LAR
 | | Crystal structure of p38 alpha MAPK14 in complex with VPC00628 | | Descriptor: | 5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Petersen, L.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-14 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Novel p38alpha MAP kinase inhibitors identified from yoctoReactor DNA-encoded small molecule library
Medchemcomm, 7, 2016
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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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5R8W
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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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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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