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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
5R98	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14109a in complex with MAP kinase p38-alpha Descriptor: 2-cyano-~{N}-[4-(trifluoromethyloxy)phenyl]ethanamide, 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 (1.68 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
5R9N	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13421a 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 (1.688 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
5R9Z	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13502a in complex with MAP kinase p38-alpha Descriptor: 2-[(4-chlorophenyl)amino]benzamide, 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 (1.66 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
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
5R8U	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05703b in complex with MAP kinase p38-alpha Descriptor: 3,4-dihydro-2~{H}-chromene-6-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 (1.48 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
5R9B	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13866a 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 (1.657 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
5R9S	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13470a in complex with MAP kinase p38-alpha Descriptor: 5-(4-chlorophenyl)furan-2-carbohydrazide, 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 (1.7 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
4C7J	11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor Descriptor: 4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE Authors: Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J. Deposit date: 2013-09-23 Release date: 2014-09-03 Last modified: 2018-04-04 Method: X-RAY DIFFRACTION (2.16 Å) Cite: Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice. J.Med.Chem., 57, 2014
4C7K	11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor Descriptor: 2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE Authors: Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J. Deposit date: 2013-09-23 Release date: 2014-03-05 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.91 Å) Cite: Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice. J.Med.Chem., 57, 2014
4CJX	The crystal structure of Trypanosoma brucei N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD) complexed with NADP cofactor and inhibitor Descriptor: (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, C-1-TETRAHYDROFOLATE SYNTHASE, CYTOPLASMIC, ... Authors: Eadsforth, T.C, Hunter, W.N. Deposit date: 2013-12-23 Release date: 2015-02-04 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Characterization of 2,4-Diamino-6-Oxo-1,6-Dihydropyrimidin-5-Yl Ureido Based Inhibitors of Trypanosoma Brucei Fold and Testing for Antiparasitic Activity. J.Med.Chem., 58, 2015
1AK9	SUBTILISIN MUTANT 8321 Descriptor: CALCIUM ION, ISOPROPYL ALCOHOL, SODIUM ION, ... Authors: Whitlow, M, Howard, A.J, Wood, J.F. Deposit date: 1997-05-30 Release date: 1997-11-12 Last modified: 2021-11-03 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Large increases in general stability for subtilisin BPN' through incremental changes in the free energy of unfolding. Biochemistry, 28, 1989
1AQN	SUBTILISIN MUTANT 8324 Descriptor: CALCIUM ION, ISOPROPYL ALCOHOL, SUBTILISIN 8324, ... Authors: Whitlow, M, Howard, A.J, Wood, J.F. Deposit date: 1997-07-31 Release date: 1998-01-14 Last modified: 2021-11-03 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Large increases in general stabilityfor subtilisin BPN' through incremental changes in the free energy of unfolding To be published
1YEV	T-To-T(High) quaternary transitions in human hemoglobin: betaW37E OXY (10 test sets) Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... Authors: Kavanaugh, J.S, Rogers, P.H, Arnone, A. Deposit date: 2004-12-28 Release date: 2005-01-11 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.11 Å) Cite: Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YEO	T-To-T(High) quaternary transitions in human hemoglobin: betaW37A OXY (10 test sets) Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... Authors: Kavanaugh, J.S, Rogers, P.H, Arnone, A. Deposit date: 2004-12-28 Release date: 2005-02-01 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.22 Å) Cite: Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1Y45	T-To-T(high) quaternary transitions in human hemoglobin: betaP36A deoxy low-salt (10 test sets) Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, PROTOPORPHYRIN IX CONTAINING FE Authors: Kavanaugh, J.S, Rogers, P.H, Arnone, A. Deposit date: 2004-11-30 Release date: 2004-12-07 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1Y8W	T-To-T(High) quaternary transitions in human hemoglobin: alphaR92A oxy (2mM IHP, 20% PEG) (10 test sets) Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... Authors: Kavanaugh, J.S, Rogers, P.H, Arnone, A. Deposit date: 2004-12-13 Release date: 2005-01-04 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YGF	T-to-T(high) quaternary transitions in human hemoglobin: betaH97A oxy (2MM IHP, 20% PEG) (1 test set) Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... Authors: Kavanaugh, J.S, Rogers, P.H, Arnone, A. Deposit date: 2005-01-04 Release date: 2005-01-11 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YEQ	T-To-T(High) quaternary transitions in human hemoglobin: betaW37Y OXY (10 test sets) Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... Authors: Kavanaugh, J.S, Rogers, P.H, Arnone, A. Deposit date: 2004-12-28 Release date: 2005-01-11 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.75 Å) Cite: Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YDZ	T-To-T(High) quaternary transitions in human hemoglobin: alphaY140F oxy (2MM IHP, 20% PEG) (1 test set) Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... Authors: Kavanaugh, J.S, Rogers, P.H, Arnone, A. Deposit date: 2004-12-27 Release date: 2005-01-04 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (3.3 Å) Cite: Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YEN	T-To-T(High) quaternary transitions in human hemoglobin: betaP36A oxy (2MM IHP, 20% PEG) (10 test sets) Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... Authors: Kavanaugh, J.S, Rogers, P.H, Arnone, A. Deposit date: 2004-12-28 Release date: 2005-01-11 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YIE	T-to-thigh quaternary transitions in human hemoglobin: betaW37A oxy (2.2MM IHP, 13% PEG) (1 test set) Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... Authors: Kavanaugh, J.S, Rogers, P.H, Arnone, A. Deposit date: 2005-01-11 Release date: 2005-01-18 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YE0	T-To-T(High) quaternary transitions in human hemoglobin: betaV33A oxy (2MM IHP, 20% PEG) (1 test set) Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... Authors: Kavanaugh, J.S, Rogers, P.H, Arnone, A. Deposit date: 2004-12-27 Release date: 2005-01-04 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YEU	T-To-T(High) quaternary transitions in human hemoglobin: betaW37G OXY (10 test sets) Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... Authors: Kavanaugh, J.S, Rogers, P.H, Arnone, A. Deposit date: 2004-12-28 Release date: 2005-01-11 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.12 Å) Cite: Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YIH	T-to-T(High) quaternary transitions in human hemoglobin: betaP100A oxy (2.2MM IHP, 20% PEG) (1 test set) Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... Authors: Kavanaugh, J.S, Rogers, P.H, Arnone, A. Deposit date: 2005-01-11 Release date: 2005-01-18 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005

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