7OGY
 
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-benzyl-N5-cyclopropyl-N3-methyl-1H-pyrazole-3,5-dicarboxamide | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Chung, C. | | Deposit date: | 2021-05-07 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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6DML
 | | A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 | | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4 | | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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5I5S
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5I5Y
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5I60
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5HNE
 | | X-RAY CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A 2-ARYL BENZIMIDAZOLE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR | | Descriptor: | 1,2-ETHANEDIOL, 1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide, Branched-chain-amino-acid aminotransferase, ... | | Authors: | Somers, D.O. | | Deposit date: | 2016-01-18 | | Release date: | 2016-05-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Discovery and Optimization of Potent, Selective, and in Vivo Efficacious 2-Aryl Benzimidazole BCATm Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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5I5V
 | | X-RAY CRYSTAL STRUCTURE AT 1.94A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A THIENOPYRIMIDINE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | | Descriptor: | 1,2-ETHANEDIOL, 3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid, Branched-chain-amino-acid aminotransferase, ... | | Authors: | Somers, D.O. | | Deposit date: | 2016-02-15 | | Release date: | 2016-03-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
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5I5U
 | | X-RAY CRYSTAL STRUCTURE AT 2.40A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A TETRAHYDRONAPHTHALENYL COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | | Descriptor: | 1,2-ETHANEDIOL, 2-hydroxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide, Branched-chain-amino-acid aminotransferase, ... | | Authors: | Somers, D.O. | | Deposit date: | 2016-02-15 | | Release date: | 2016-03-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.404 Å) | | Cite: | Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
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5I5X
 | | X-RAY CRYSTAL STRUCTURE AT 1.65A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A THIAZOLE COMPOUND AND PMP COFACTOR. | | Descriptor: | 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 5-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide, ... | | Authors: | Somers, D.O. | | Deposit date: | 2016-02-15 | | Release date: | 2016-03-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
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5I5W
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5I5T
 | | X-RAY CRYSTAL STRUCTURE AT 2.31A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A TETRAHYDROQUINOLINE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | | Descriptor: | (3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide, 1,2-ETHANEDIOL, Branched-chain-amino-acid aminotransferase, ... | | Authors: | Somers, D.O. | | Deposit date: | 2016-02-15 | | Release date: | 2016-03-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
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5NAB
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5NAH
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5NJN
 | | Roll out the beta-barrel: structure and mechanism of Pac13, a unique nucleoside dehydratase | | Descriptor: | Putative cupin_2 domain-containing isomerase | | Authors: | Michailidou, F, Bent, A.F, Naismith, J.H, Goss, R.J.M. | | Deposit date: | 2017-03-29 | | Release date: | 2018-03-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Pac13 is a Small, Monomeric Dehydratase that Mediates the Formation of the 3'-Deoxy Nucleoside of Pacidamycins.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5NAE
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5NAG
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5NA5
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) apo structure | | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Rowland, P. | | Deposit date: | 2017-02-27 | | Release date: | 2017-06-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
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5NJO
 | | Roll out the beta-barrel: structure and mechanism of Pac13, a unique nucleoside dehydratase | | Descriptor: | Putative cupin_2 domain-containing isomerase | | Authors: | Michailidou, F, Bent, A.F, Naismith, J.H, Goss, R.J.M. | | Deposit date: | 2017-03-29 | | Release date: | 2018-03-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Pac13 is a Small, Monomeric Dehydratase that Mediates the Formation of the 3'-Deoxy Nucleoside of Pacidamycins.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5OIN
 | | InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide | | Authors: | Convery, M.A. | | Deposit date: | 2017-07-19 | | Release date: | 2018-02-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
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5OIP
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5NAK
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with the enzyme substrate L-kynurenine | | Descriptor: | (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Taylor, M, Mowat, C.G, Rowland, P. | | Deposit date: | 2017-02-28 | | Release date: | 2017-06-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
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5OIQ
 | | InhA (T2A mutant) complexed with 2,6-dimethyl-3-phenylpyridin-4(1H)-one | | Descriptor: | 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Convery, M.A. | | Deposit date: | 2017-07-19 | | Release date: | 2018-02-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
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5OIC
 | | InhA (T2A mutant) complexed with (4-((1H-pyrazol-1-yl)methyl)phenyl)methanol | | Descriptor: | 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Convery, M.A. | | Deposit date: | 2017-07-18 | | Release date: | 2018-02-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
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5OIO
 | | InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-thiadiazol-2-amine | | Descriptor: | 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Convery, M.A. | | Deposit date: | 2017-07-19 | | Release date: | 2018-02-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
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5OIM
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