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3MRT	Glycogen phosphorylase complexed with 4-pyridinecarboxaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone Descriptor: Glycogen phosphorylase, muscle form, N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta-D-glucopyranosylamine Authors: Alexacou, K.-M. Deposit date: 2010-04-29 Release date: 2011-01-05 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.98 Å) Cite: The binding of beta-D-glucopyranosyl-thiosemicarbazone derivatives to glycogen phosphorylase: a new class of inhibitors Bioorg.Med.Chem., 18, 2010
3MSC	Glycogen phosphorylase complexed with 2-nitrobenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemicarbazone Descriptor: Glycogen phosphorylase, muscle form, N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine Authors: Alexacou, K.-M. Deposit date: 2010-04-29 Release date: 2011-03-16 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.951 Å) Cite: The binding of beta-d-glucopyranosyl-thiosemicarbazone derivatives to glycogen phosphorylase: A new class of inhibitors. Bioorg.Med.Chem., 18, 2010
6T9E	Crystal structure of a bispecific DutaFab in complex with human PDGF Descriptor: DutaFab mat VH chain, DutaFab mat VL chain, Platelet-derived growth factor subunit B Authors: Kimbung, R, Logan, D.T, Beckmann, R, Jensen, K, Speck, J, Fenn, S, Kettenberger, H. Deposit date: 2019-10-28 Release date: 2020-12-16 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.989 Å) Cite: DutaFabs are engineered therapeutic Fab fragments that can bind two targets simultaneously. Nat Commun, 12, 2021
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
3MT7	Glycogen phosphorylase complexed with 4-bromobenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemicarbazone Descriptor: Glycogen phosphorylase, muscle form, N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine Authors: Alexacou, K.-M. Deposit date: 2010-04-30 Release date: 2011-01-05 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2 Å) Cite: The binding of beta-D-glucopyranosyl-thiosemicarbazone derivatives to glycogen phosphorylase: a new class of inhibitors Bioorg.Med.Chem., 18, 2010
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
3MS2	Glycogen phosphorylase complexed with 4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone Descriptor: Glycogen phosphorylase, muscle form, N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine Authors: Alexacou, K.-M. Deposit date: 2010-04-29 Release date: 2011-01-05 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.1 Å) Cite: The binding of beta-D-glucopyranosyl-thiosemicarbazone derivatives to glycogen phosphorylase: a new class of inhibitors Bioorg.Med.Chem., 18, 2010
3MTA	Glycogen phosphorylase complexed with 3-bromobenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemicarbazone Descriptor: Glycogen phosphorylase, muscle form, N-({(2E)-2-[(3-bromophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine Authors: Alexacou, K.-M. Deposit date: 2010-04-30 Release date: 2011-01-05 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.23 Å) Cite: The binding of beta-D-glucopyranosyl-thiosemicarbazone derivatives to glycogen phosphorylase: a new class of inhibitors Bioorg.Med.Chem., 18, 2010
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
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
5R8A	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1492796719 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, SULFATE ION, ~{N}-[(3~{R})-1,2,3,4-tetrahydroquinolin-3-yl]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 (1.47 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
5R8O	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1881545321 in complex with INTERLEUKIN-1 BETA Descriptor: 5-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,2-thiazole-3-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 (1.42 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
3MT9	Glycogen phosphorylase complexed with 4-nitrobenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemicarbazone Descriptor: Glycogen phosphorylase, muscle form, N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine Authors: Alexacou, K.-M. Deposit date: 2010-04-30 Release date: 2011-01-05 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.05 Å) Cite: The binding of beta-D-glucopyranosyl-thiosemicarbazone derivatives to glycogen phosphorylase: a new class of inhibitors Bioorg.Med.Chem., 18, 2010
3MRX	Glycogen phosphorylase complexed with 4-methoxybenzaldehyde-4-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-thiosemicarbazone Descriptor: Glycogen phosphorylase, muscle form, N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine Authors: Alexacou, K.-M. Deposit date: 2010-04-29 Release date: 2011-01-05 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.95 Å) Cite: The binding of beta-D-glucopyranosyl-thiosemicarbazone derivatives to glycogen phosphorylase: a new class of inhibitors Bioorg.Med.Chem., 18, 2010
3M9U	Crystal structure of geranylgeranyl pyrophosphate synthase from lactobacillus brevis atcc 367 Descriptor: Farnesyl-diphosphate synthase, GLYCEROL Authors: Patskovsky, Y, Toro, R, Rutter, M, Sauder, J.M, Burley, S.K, Almo, S.C, New York Structural GenomiX Research Consortium (NYSGXRC), New York SGX Research Center for Structural Genomics (NYSGXRC) Deposit date: 2010-03-22 Release date: 2010-04-07 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.77 Å) Cite: Crystal Structure of Geranylgeranyl Pyrophosphate Synthase from Lactobacillus Brevis Atcc 367 To be Published
3MAV	Crystal structure of Plasmodium vivax putative farnesyl pyrophosphate synthase (Pv092040) Descriptor: Farnesyl pyrophosphate synthase, SULFATE ION Authors: Dong, A, Dunford, J, Lew, J, Wernimont, A.K, Ren, H, Zhao, Y, Koeieradzki, I, Opperman, U, Sundstrom, M, Weigelt, J, Edwards, A.M, Arrowsmith, C.H, Bochkarev, A, Hui, R, Artz, J.D, Structural Genomics Consortium (SGC) Deposit date: 2010-03-24 Release date: 2010-04-14 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Molecular characterization of a novel geranylgeranyl pyrophosphate synthase from Plasmodium parasites. J.Biol.Chem., 286, 2011
5R8E	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57475877 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, SULFATE ION, ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide 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 (1.35 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
5R8Q	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2643472210 in complex with INTERLEUKIN-1 BETA Descriptor: 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-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 (1.23 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
3MTD	Glycogen phosphorylase complexed with 4-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemicarbazone Descriptor: Glycogen phosphorylase, muscle form, N-({(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine Authors: Alexacou, K.-M. Deposit date: 2010-04-30 Release date: 2011-01-05 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.096 Å) Cite: The binding of beta-D-glucopyranosyl-thiosemicarbazone derivatives to glycogen phosphorylase: a new class of inhibitors Bioorg.Med.Chem., 18, 2010
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
3MTB	Glycogen phosphorylase complexed with 3-chlorobenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemicarbazone Descriptor: Glycogen phosphorylase, muscle form, N-({(2E)-2-[(3-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine Authors: Alexacou, K.-M. Deposit date: 2010-04-30 Release date: 2011-01-05 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.95 Å) Cite: The binding of beta-D-glucopyranosyl-thiosemicarbazone derivatives to glycogen phosphorylase: a new class of inhibitors Bioorg.Med.Chem., 18, 2010
5R8C	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z30857828 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE, 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 (1.54 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

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