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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

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

5R99

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13619a in complex with MAP kinase p38-alpha
Descriptor:	1,2-ETHANEDIOL, 3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile, 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 (1.89 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

5R9P

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13430a in complex with MAP kinase p38-alpha
Descriptor:	4-amino-N-(pyridin-2-yl)benzenesulfonamide, 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 (1.72 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

5RA6

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11338a in complex with MAP kinase p38-alpha
Descriptor:	1-[(1~{R},2~{R},4~{S})-2-bicyclo[2.2.1]heptanyl]-3-(2-pyridin-2-ylethyl)thiourea, 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 (1.86 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

5R96

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL095 in complex with MAP kinase p38-alpha
Descriptor:	3-(4-chlorophenyl)imidazole-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 (1.767 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

5R9O

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N06122b in complex with MAP kinase p38-alpha
Descriptor:	3-(pyridin-2-yloxy)aniline, 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 (1.6 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

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

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

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

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

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

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