PDB: 82203 resultsInfo pagesStatus searchChemie searchBIRD

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7FOJ	PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08B08 from the F2X-Universal Library Descriptor: (2S)-N-(3-chlorophenyl)-2-[(2-hydroxyethyl)sulfanyl]propanamide, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 Authors: Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. Deposit date: 2022-08-26 Release date: 2022-11-02 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.65 Å) Cite: Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
5WBZ	Structure of human Ketohexokinase complexed with hits from fragment screening Descriptor: 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, Ketohexokinase, ... Authors: Pandit, J. Deposit date: 2017-06-29 Release date: 2017-09-13 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
7FO2	PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07G04 from the F2X-Universal Library Descriptor: 3-[(3-bromophenyl)methanesulfonyl]propanoic acid, A1 cistron-splicing factor AAR2, DIMETHYL SULFOXIDE, ... Authors: Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. Deposit date: 2022-08-26 Release date: 2022-11-02 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (2.01 Å) Cite: Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
7FRA	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1343520564 Descriptor: 6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FR1	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1423250928 Descriptor: 1-methyl-N'-(7H-purin-6-yl)cyclopropane-1-carbohydrazide, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.15 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7FR7	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z431872694 Descriptor: 6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-10-20 Release date: 2022-11-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
1P19	Hypoxanthine Phosphoribosyltransferase from Trypanosoma cruzi, in complex with the product IMP Descriptor: INOSINIC ACID, hypoxanthine phosphoribosyltransferase Authors: Medrano, F.J, Eakin, A.E, Craig III, S.P. Deposit date: 2003-04-11 Release date: 2004-05-18 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Interactions at the dimer interface influence the relative efficiencies for purine nucleotide synthesis and pyrophosphorolysis in a phosphoribosyltransferase. J.Mol.Biol., 335, 2004
7M1D	Structural and functional studies about scorpine showed the presence of blocking channel and cytolytic activities as well as two different structural domains Descriptor: Scorpine Authors: del Rio-Portilla, F, Lopez-Giraldo, A.E. Deposit date: 2021-03-12 Release date: 2022-01-19 Last modified: 2023-06-14 Method: SOLUTION NMR Cite: Structural and functional studies of scorpine: A channel blocker and cytolytic peptide. Toxicon, 222, 2022
3QPP	Structure of PDE10-inhibitor complex Descriptor: 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... Authors: Pandit, J, Marr, E.S. Deposit date: 2011-02-14 Release date: 2011-06-15 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia. J.Med.Chem., 54, 2011
2AIM	CRUZAIN INHIBITED WITH BENZOYL-ARGININE-ALANINE-FLUOROMETHYLKETONE Descriptor: BENZOYL-ARGININE-ALANINE-FLUORO-METHYL KETONE, CRUZAIN Authors: Gillmor, S.A, Fletterick, R.J. Deposit date: 1997-04-21 Release date: 1997-10-22 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Structural determinants of specificity in the cysteine protease cruzain. Protein Sci., 6, 1997
1YZV	HYPOTHETICAL PROTEIN FROM TRYPANOSOMA CRUZI Descriptor: HYPOTHETICAL PROTEIN, SULFATE ION Authors: Caruthers, J, Merritt, E.A, Structural Genomics of Pathogenic Protozoa Consortium (SGPP) Deposit date: 2005-02-28 Release date: 2005-03-08 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (2.001 Å) Cite: Crystal structures and proposed structural/functional classification of three protozoan proteins from the isochorismatase superfamily. Protein Sci., 14, 2005
4DK2	Crystal Structure of Open Trypanosoma brucei dUTPase Descriptor: Deoxyuridine triphosphatase Authors: Hemsworth, G.R, Gonzalez-Pacanowska, D, Wilson, K.S. Deposit date: 2012-02-03 Release date: 2013-08-07 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.47 Å) Cite: On the catalytic mechanism of dimeric dUTPases. Biochem.J., 456, 2013
5WBQ	Structure of human Ketohexokinase complexed with hits from fragment screening Descriptor: 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile, CHLORIDE ION, Ketohexokinase, ... Authors: Pandit, J. Deposit date: 2017-06-29 Release date: 2017-09-13 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
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
5WBM	Structure of human Ketohexokinase complexed with hits from fragment screening Descriptor: Ketohexokinase, SULFATE ION, [(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol Authors: Pandit, J. Deposit date: 2017-06-29 Release date: 2017-09-13 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.16 Å) Cite: Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
3GN2	Structure of Pteridine Reductase 1 (PTR1) from TRYPANOSOMA BRUCEI in ternary complex with cofactor (NADP+) and inhibitor (DDD00066730) Descriptor: 1-(3,4-dichlorobenzyl)-1H-benzimidazol-2-amine, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... Authors: Tulloch, L.B, Brenk, R, Hunter, W.N. Deposit date: 2009-03-16 Release date: 2009-12-29 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.6 Å) Cite: One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening. J.Med.Chem., 52, 2009
3U4B	CH04H/CH02L Fab P4 Descriptor: CH02 Light chain, CH04 Heavy chain Authors: Pancera, M, Louder, R, Mclellan, J.S, KWong, P.D. Deposit date: 2011-10-07 Release date: 2011-11-30 Last modified: 2011-12-21 Method: X-RAY DIFFRACTION (2.893 Å) Cite: Structure of HIV-1 gp120 V1/V2 domain with broadly neutralizing antibody PG9. Nature, 480, 2011
5R9I	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ795 in complex with MAP kinase p38-alpha Descriptor: 1,2-ETHANEDIOL, 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 (1.813 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
3GN1	Structure of Pteridine Reductase 1 (PTR1) from TRYPANOSOMA BRUCEI in ternary complex with cofactor (NADP+) and inhibitor (DDD00067116) Descriptor: 1H-benzimidazol-2-amine, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... Authors: Tulloch, L.B, Brenk, R, Hunter, W.N. Deposit date: 2009-03-16 Release date: 2009-12-29 Last modified: 2011-09-07 Method: X-RAY DIFFRACTION (2 Å) Cite: One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening. J.Med.Chem., 52, 2009
2A0M	Arginase superfamily protein from Trypanosoma cruzi Descriptor: ARGINASE SUPERFAMILY PROTEIN, CHLORIDE ION Authors: Arakaki, T.L, Merritt, E.A, Structural Genomics of Pathogenic Protozoa Consortium (SGPP) Deposit date: 2005-06-16 Release date: 2005-07-05 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (1.603 Å) Cite: Structural genomics of pathogenic protozoa: an overview. Methods Mol.Biol., 426, 2008
6ETL	Atomic resolution structure of RNase A (data collection 2) Descriptor: ISOPROPYL ALCOHOL, Ribonuclease pancreatic Authors: Caterino, M, Vergara, A, Merlino, A. Deposit date: 2017-10-27 Release date: 2018-02-21 Method: X-RAY DIFFRACTION (0.85 Å) Cite: Raman-markers of X-ray radiation damage of proteins. Int. J. Biol. Macromol., 111, 2018
6ETM	Atomic resolution structure of RNase A (data collection 3) Descriptor: ISOPROPYL ALCOHOL, Ribonuclease pancreatic Authors: Caterino, M, Vergara, A, Merlino, A. Deposit date: 2017-10-27 Release date: 2018-02-21 Method: X-RAY DIFFRACTION (0.92 Å) Cite: Raman-markers of X-ray radiation damage of proteins. Int. J. Biol. Macromol., 111, 2018
6ETR	Atomic resolution structure of RNase A (data collection 8) Descriptor: ISOPROPYL ALCOHOL, Ribonuclease pancreatic Authors: Caterino, M, Vergara, A, Merlino, A. Deposit date: 2017-10-27 Release date: 2018-02-21 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.17 Å) Cite: Raman-markers of X-ray radiation damage of proteins. Int. J. Biol. Macromol., 111, 2018
6ETP	Atomic resolution structure of RNase A (data collection 6) Descriptor: ISOPROPYL ALCOHOL, Ribonuclease pancreatic Authors: Caterino, M, Vergara, A, Merlino, A. Deposit date: 2017-10-27 Release date: 2018-02-21 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.02 Å) Cite: Raman-markers of X-ray radiation damage of proteins. Int. J. Biol. Macromol., 111, 2018
6ETK	Atomic resolution structure of RNase A (data collection 1) Descriptor: ISOPROPYL ALCOHOL, Ribonuclease pancreatic Authors: Caterino, M, Vergara, A, Merlino, A. Deposit date: 2017-10-27 Release date: 2018-02-21 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (0.85 Å) Cite: Raman-markers of X-ray radiation damage of proteins. Int. J. Biol. Macromol., 111, 2018

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