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PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment S00888c in complex with MAP kinase p38-alpha
分子名称:	CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.69 Å)
主引用文献	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

5R9T

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13477a in complex with MAP kinase p38-alpha
分子名称:	6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one, CHLORIDE ION, MAGNESIUM ION, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	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

5RA9

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08051b in complex with MAP kinase p38-alpha
分子名称:	4-chloranylthieno[3,2-d]pyrimidine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.68 Å)
主引用文献	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

5R8E

PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57475877 in complex with INTERLEUKIN-1 BETA
分子名称:	Interleukin-1 beta, SULFATE ION, ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-03
公開日	2020-04-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.35 Å)
主引用文献	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

5R8Q

PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2643472210 in complex with INTERLEUKIN-1 BETA
分子名称:	1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide, Interleukin-1 beta, SULFATE ION
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-03
公開日	2020-04-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.23 Å)
主引用文献	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

5R98

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14109a in complex with MAP kinase p38-alpha
分子名称:	2-cyano-~{N}-[4-(trifluoromethyloxy)phenyl]ethanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.68 Å)
主引用文献	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

5R9N

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13421a in complex with MAP kinase p38-alpha
分子名称:	CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.688 Å)
主引用文献	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

5R9Z

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13502a in complex with MAP kinase p38-alpha
分子名称:	2-[(4-chlorophenyl)amino]benzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.66 Å)
主引用文献	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

5R8C

PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z30857828 in complex with INTERLEUKIN-1 BETA
分子名称:	Interleukin-1 beta, N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE, SULFATE ION
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-03
公開日	2020-04-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.54 Å)
主引用文献	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

5R8U

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05703b in complex with MAP kinase p38-alpha
分子名称:	3,4-dihydro-2~{H}-chromene-6-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.48 Å)
主引用文献	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

5R9B

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13866a in complex with MAP kinase p38-alpha
分子名称:	CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.657 Å)
主引用文献	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

5R9S

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13470a in complex with MAP kinase p38-alpha
分子名称:	5-(4-chlorophenyl)furan-2-carbohydrazide, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.7 Å)
主引用文献	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

5R9H

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ658 in complex with MAP kinase p38-alpha
分子名称:	CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.49 Å)
主引用文献	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

5R9Y

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13619a in complex with MAP kinase p38-alpha
分子名称:	3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.57 Å)
主引用文献	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

5R89

PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z217038356 in complex with INTERLEUKIN-1 BETA
分子名称:	1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone, Interleukin-1 beta, SULFATE ION
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-03
公開日	2020-04-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.65 Å)
主引用文献	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

5R8N

PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57292400 in complex with INTERLEUKIN-1 BETA
分子名称:	3-ethoxy-~{N}-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide, Interleukin-1 beta, SULFATE ION
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-03
公開日	2020-04-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.48 Å)
主引用文献	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
分子名称:	1,2-ETHANEDIOL, 1-(4-aminophenyl)pyrrole-2,5-dione, CHLORIDE ION, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.59 Å)
主引用文献	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
分子名称:	(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, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.73 Å)
主引用文献	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
分子名称:	CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.72 Å)
主引用文献	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

5R9V

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13596a in complex with MAP kinase p38-alpha
分子名称:	CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.45 Å)
主引用文献	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
分子名称:	2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide, Interleukin-1 beta, SULFATE ION
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-03
公開日	2020-04-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.62 Å)
主引用文献	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
分子名称:	6-methoxypyridine-3-carbothioamide, ACETATE ION, CHLORIDE ION, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.65 Å)
主引用文献	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
分子名称:	CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.775 Å)
主引用文献	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
分子名称:	CHLORIDE ION, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 14, ...
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-04
公開日	2020-07-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.67 Å)
主引用文献	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
分子名称:	1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide, Interleukin-1 beta, SULFATE ION
著者	De Nicola, G.F, Nichols, C.E.
登録日	2020-03-03
公開日	2020-04-22
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (1.41 Å)
主引用文献	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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