1ZID
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![BU of 1zid by Molmil](/molmil-images/mine/1zid) | |
6GGM
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![BU of 6ggm by Molmil](/molmil-images/mine/6ggm) | HLA-E*01:03 in complex with the Mtb44 peptide variant: Mtb44*P2-Phe. | Descriptor: | Beta-2-microglobulin, MHC class I antigen, Mtb44*P2-Phe peptide variant (ARG-PHE-PRO-ALA-LYS-ALA-PRO-LEU-LEU), ... | Authors: | Walters, L.C, Gillespie, G.M, McMichael, A.J, Rozbesky, D, Jones, E.Y, Harlos, K. | Deposit date: | 2018-05-03 | Release date: | 2018-08-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.734 Å) | Cite: | Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding. Nat Commun, 9, 2018
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5OIO
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![BU of 5oio by Molmil](/molmil-images/mine/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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4D0R
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![BU of 4d0r by Molmil](/molmil-images/mine/4d0r) | Mtb InhA complex with Pyradizinone compound 1 | Descriptor: | 4-(4-chlorophenoxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Lange, S. | Deposit date: | 2014-04-29 | Release date: | 2015-05-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Pyridazinones: A Novel Scaffold with Excellent Physicochemical Properties and Safety Profile for a Clinically Validated Target of Mycobacterium Tuberculosis To be Published
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5OIL
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![BU of 5oil by Molmil](/molmil-images/mine/5oil) | InhA (T2A mutant) complexed with 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea | Descriptor: | 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea, 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | Authors: | Convery, M.A. | Deposit date: | 2017-07-19 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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3FNH
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![BU of 3fnh by Molmil](/molmil-images/mine/3fnh) | Crystal structure of InhA bound to triclosan derivative | Descriptor: | 2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Wang, F. | Deposit date: | 2008-12-24 | Release date: | 2009-01-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Triclosan Derivatives: Towards Potent Inhibitors of Drug-Sensitive and Drug-Resistant Mycobacterium tuberculosis. Chemmedchem, 4, 2009
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5UGS
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![BU of 5ugs by Molmil](/molmil-images/mine/5ugs) | Crystal structure of M. tuberculosis InhA inhibited by PT501 | Descriptor: | 5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | Deposit date: | 2017-01-10 | Release date: | 2017-02-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors. J. Am. Chem. Soc., 139, 2017
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2B36
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![BU of 2b36 by Molmil](/molmil-images/mine/2b36) | Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-pentyl-2-phenoxyphenol | Descriptor: | 5-PENTYL-2-PHENOXYPHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Sullivan, T.J, Truglio, J.J, Novichenok, P, Stratton, C, Zhang, X, Kaur, T, Johnson, F, Boyne, M.S, Amin, A. | Deposit date: | 2005-09-19 | Release date: | 2006-03-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | High Affinity InhA Inhibitors with Activity against Drug-Resistant Strains
of Mycobacterium tuberculosis ACS Chem.Biol., 1, 2006
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1BVR
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![BU of 1bvr by Molmil](/molmil-images/mine/1bvr) | M.TB. ENOYL-ACP REDUCTASE (INHA) IN COMPLEX WITH NAD+ AND C16-FATTY-ACYL-SUBSTRATE | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PROTEIN (ENOYL-ACYL CARRIER PROTEIN (ACP) REDUCTASE), TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER | Authors: | Rozwarski, D.A, Vilcheze, C, Sugantino, M, Bittman, R, Jacobs, W, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 1998-09-17 | Release date: | 1999-09-17 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of the Mycobacterium tuberculosis enoyl-ACP reductase, InhA, in complex with NAD+ and a C16 fatty acyl substrate. J.Biol.Chem., 274, 1999
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5OIN
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![BU of 5oin by Molmil](/molmil-images/mine/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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4R9R
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![BU of 4r9r by Molmil](/molmil-images/mine/4r9r) | Mycobacterium tuberculosis InhA bound to NITD-564 | Descriptor: | 6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1H)-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Noble, C.G. | Deposit date: | 2014-09-07 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Direct inhibitors of InhA are active against Mycobacterium tuberculosis Sci Transl Med, 7, 2015
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5JFO
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![BU of 5jfo by Molmil](/molmil-images/mine/5jfo) | Structure of the M.tuberculosis enoyl-reductase InhA in complex with GSK625 | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Gulten, G, Sacchettini, J.C. | Deposit date: | 2016-04-19 | Release date: | 2016-08-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.907 Å) | Cite: | Antitubercular drugs for an old target: GSK693 as a promising InhA direct inhibitor. Ebiomedicine, 8, 2016
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4R9S
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![BU of 4r9s by Molmil](/molmil-images/mine/4r9s) | Mycobacterium tuberculosis InhA bound to NITD-916 | Descriptor: | 6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Noble, C.G. | Deposit date: | 2014-09-07 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Direct inhibitors of InhA are active against Mycobacterium tuberculosis Sci Transl Med, 7, 2015
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