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PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N10146a
Descriptor:	1,2-ETHANEDIOL, Bromodomain-containing protein 1, N-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarboxamide, ...
Authors:	Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:	2017-02-07
Release date:	2017-03-15
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (1.458 Å)
Cite:	A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017

5PGF

PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 179)
Descriptor:	1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B
Authors:	Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:	2017-02-03
Release date:	2017-03-22
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (1.82 Å)
Cite:	A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017

5POH

PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N11029a
Descriptor:	1,2-ETHANEDIOL, Bromodomain-containing protein 1, N-[2-(phenylamino)ethyl]acetamide, ...
Authors:	Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:	2017-02-07
Release date:	2017-03-15
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (1.61 Å)
Cite:	A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017

5PPC

PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 12)
Descriptor:	1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION
Authors:	Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:	2017-02-07
Release date:	2017-03-29
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (1.61 Å)
Cite:	A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017

5PHC

PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09649a
Descriptor:	1,2-ETHANEDIOL, 2-(2-hydroxyphenyl)phenol, Lysine-specific demethylase 4D, ...
Authors:	Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:	2017-02-07
Release date:	2017-03-15
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (1.29 Å)
Cite:	A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017

5PPG

PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 17)
Descriptor:	1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION
Authors:	Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:	2017-02-07
Release date:	2017-03-29
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (1.55 Å)
Cite:	A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017

5PHW

PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 9)
Descriptor:	1,2-ETHANEDIOL, Lysine-specific demethylase 4D, MAGNESIUM ION, ...
Authors:	Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:	2017-02-07
Release date:	2017-03-15
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (1.31 Å)
Cite:	A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017

5PPT

PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 30)
Descriptor:	1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION
Authors:	Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:	2017-02-07
Release date:	2017-03-29
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (1.61 Å)
Cite:	A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017

5PIC

PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 25)
Descriptor:	1,2-ETHANEDIOL, Lysine-specific demethylase 4D, MAGNESIUM ION, ...
Authors:	Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:	2017-02-07
Release date:	2017-03-15
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (1.29 Å)
Cite:	A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017

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

5R93

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL077 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 (1.489 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

5R9K

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

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

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