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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
1V0O	Structure of P. falciparum PfPK5-Indirubin-5-sulphonate ligand complex Descriptor: 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFONIC ACID, CELL DIVISION CONTROL PROTEIN 2 HOMOLOG Authors: Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J. Deposit date: 2004-03-31 Release date: 2004-04-07 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition Structure, 11, 2003
1V0P	Structure of P. falciparum PfPK5-Purvalanol B ligand complex Descriptor: CELL DIVISION CONTROL PROTEIN 2 HOMOLOG, PURVALANOL B Authors: Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J. Deposit date: 2004-04-01 Release date: 2004-05-06 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2 Å) Cite: Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition Structure, 11, 2003
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: 2024-05-08 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
3FZW	Crystal Structure of Ketosteroid Isomerase D40N-D103N from Pseudomonas putida (pKSI) with bound equilenin Descriptor: EQUILENIN, GLYCEROL, ISOPROPYL ALCOHOL, ... Authors: Caaveiro, J.M.M, Ringe, D, Petsko, G.A. Deposit date: 2009-01-26 Release date: 2009-06-02 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.32 Å) Cite: Hydrogen bond coupling in the ketosteroid isomerase active site. Biochemistry, 48, 2009
2UUF	Thrombin-hirugen binary complex at 1.26A resolution Descriptor: CALCIUM ION, HIRUDIN I, HUMAN ALPHA THROMBIN, ... Authors: Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R. Deposit date: 2007-03-02 Release date: 2007-09-04 Last modified: 2024-05-01 Method: X-RAY DIFFRACTION (1.26 Å) Cite: The Determination of Protonation States in Proteins. Acta Crystallogr.,Sect.D, 63, 2007
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
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
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
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
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
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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