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PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14246a in complex with MAP kinase p38-alpha
Descriptor:	2,3-dihydro-1-benzoxepine-5-carboxylic acid, 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 (1.498 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

5RA2

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09036b in complex with MAP kinase p38-alpha
Descriptor:	1-(3-methylpyridin-2-yl)-1,4-diazepane, 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

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

5R8V

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09139b 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 (1.479 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

5R9A

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13838a in complex with MAP kinase p38-alpha
Descriptor:	4-benzamido-2-methyl-pyrazole-3-carboxamide, CHLORIDE ION, GLYCEROL, ...
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 (1.53 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

5R9Q

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N07422b in complex with MAP kinase p38-alpha
Descriptor:	1-phenylmethoxyurea, CHLORIDE ION, 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 (1.645 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

5RA5

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11302a in complex with MAP kinase p38-alpha
Descriptor:	(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-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 (1.54 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

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

5R91

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL057 in complex with MAP kinase p38-alpha
Descriptor:	2-[4-(2-aminophenyl)piperazin-1-yl]ethanol, 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 (1.731 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

5R9M

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13418a in complex with MAP kinase p38-alpha
Descriptor:	CHLORIDE ION, MAGNESIUM ION, 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 (1.809 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

5RA1

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08141b in complex with MAP kinase p38-alpha
Descriptor:	2-phenoxyacetamide, 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 (1.61 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

5R86

PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z943693514 in complex with INTERLEUKIN-1 BETA
Descriptor:	Interleukin-1 beta, SULFATE ION, ~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide
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 (1.5 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

5R8H

PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z111716368 in complex with INTERLEUKIN-1 BETA
Descriptor:	Interleukin-1 beta, N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide, 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 (1.5 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

5R8Y

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08078b 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 (1.679 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

5R9F

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13724a in complex with MAP kinase p38-alpha
Descriptor:	2-(4-aminophenyl)benzoic acid, 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 (1.986 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

5R8K

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 (1.47 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

5R92

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL063 in complex with MAP kinase p38-alpha
Descriptor:	(3~{S})-~{N}-methoxy-1-(4-methoxyphenyl)-~{N}-methyl-5-oxidanylidene-pyrrolidine-3-carboxamide, 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 (1.66 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

5R9I

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ795 in complex with MAP kinase p38-alpha
Descriptor:	1,2-ETHANEDIOL, 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 (1.813 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

5R9W

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13598a 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 (1.89 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

5R90

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11145a in complex with MAP kinase p38-alpha
Descriptor:	2,5-diphenyl-4~{H}-pyrazol-3-one, 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 (1.619 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

5R9J

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14231a in complex with MAP kinase p38-alpha
Descriptor:	3-ethyl-1-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione, 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 (1.52 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

5RA4

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11337a in complex with MAP kinase p38-alpha
Descriptor:	(~{E})-1-(4-chlorophenyl)-~{N}-(pyridin-3-ylmethyl)ethanimine, 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 (1.59 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

5R85

PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1262246195 in complex with INTERLEUKIN-1 BETA
Descriptor:	3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one, 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 (1.44 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

5R8G

PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1259086950 in complex with INTERLEUKIN-1 BETA
Descriptor:	Interleukin-1 beta, SULFATE ION, [(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol
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 (1.43 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

5R8X

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11396a in complex with MAP kinase p38-alpha
Descriptor:	(2-phenoxyphenyl)methanamine, 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

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