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5RA0	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13421a in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 14, ... 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 (1.91 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
5R8Z	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N01381c in complex with MAP kinase p38-alpha Descriptor: 6-methoxypyridine-3-carbothioamide, ACETATE ION, 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 (1.65 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
5R9E	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13693a in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, 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 (1.775 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
5R9U	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13475a in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 14, ... 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 (1.67 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
5RA8	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05711b in complex with MAP kinase p38-alpha Descriptor: 5-(trifluoromethyl)-1,2-benzoxazol-3-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 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 (1.78 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
5R8W	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment K00283c in complex with MAP kinase p38-alpha Descriptor: 6-ethylthieno[2,3-d]pyrimidin-4(3H)-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 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 (1.5 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
5R9C	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14074a in complex with MAP kinase p38-alpha Descriptor: 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine, ACETATE ION, 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 (1.74 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
5R9R	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13413a in complex with MAP kinase p38-alpha Descriptor: 4-acetyl-N-ethylpiperazine-1-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 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 (1.76 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
5RA7	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11351a in complex with MAP kinase p38-alpha Descriptor: 4-methylbenzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 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 (1.92 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
5R87	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z44592329 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, N-phenyl-N'-pyridin-3-ylurea, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.47 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
5R8L	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1891773393 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.56 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
5R8D	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1745658474 in complex with INTERLEUKIN-1 BETA Descriptor: 2-(trifluoromethyl)pyrimidine-5-carboxamide, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.47 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
5R8I	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z210803634 in complex with INTERLEUKIN-1 BETA Descriptor: (1~{R})-1-(4-ethoxyphenyl)ethanamine, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.47 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
5R8B	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2027049478 in complex with INTERLEUKIN-1 BETA Descriptor: 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.49 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
5R88	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1545313172 in complex with INTERLEUKIN-1 BETA Descriptor: (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.48 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
5R8P	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z818727262 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, SULFATE ION, ~{N}-[[(3~{S})-oxolan-3-yl]methyl]cyclopropanamine Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.53 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
5R8J	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA Descriptor: 2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.62 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
5R8F	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2377835233 in complex with INTERLEUKIN-1 BETA Descriptor: 1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.41 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
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
5R9L	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14274a in complex with MAP kinase p38-alpha Descriptor: (3~{S})-2-(cyclopropylmethyl)-3-[(~{S})-oxidanyl(phenyl)methyl]-2-azabicyclo[2.2.2]octan-4-ol, 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 (1.47 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
5RA3	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N10836b in complex with MAP kinase p38-alpha Descriptor: (5~{R})-5-~{tert}-butyl-2-methyl-1-oxidanyl-pyrazolidin-3-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 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 (1.57 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
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
5R9G	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment PC587 in complex with MAP kinase p38-alpha Descriptor: (4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 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 (1.73 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
5R9X	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13611a in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, 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 (1.72 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
5R94	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL081 in complex with MAP kinase p38-alpha Descriptor: 5-[2,5-bis(oxidanylidene)pyrrol-1-yl]-2-methyl-benzenecarbonitrile, ACETATE ION, 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 (1.45 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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