5OIQ
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![BU of 5oiq by Molmil](/molmil-images/mine/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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5OIP
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5OIC
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![BU of 5oic by Molmil](/molmil-images/mine/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
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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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5OIM
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5OIT
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![BU of 5oit by Molmil](/molmil-images/mine/5oit) | |
5OIR
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![BU of 5oir by Molmil](/molmil-images/mine/5oir) | |
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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5OIS
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5OIF
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![BU of 5oif by Molmil](/molmil-images/mine/5oif) | InhA (T2A mutant) complexed with 1-benzyl-3-methyl-1H-pyrazol-5-amine | Descriptor: | 5-methyl-2-(phenylmethyl)pyrazol-3-amine, 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 (2.03 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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3GN2
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![BU of 3gn2 by Molmil](/molmil-images/mine/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
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3H5Z
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![BU of 3h5z by Molmil](/molmil-images/mine/3h5z) | Crystal Structure of Leishmania major N-myristoyltransferase with bound myristoyl-CoA | Descriptor: | 1,2-ETHANEDIOL, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, ... | Authors: | Qiu, W, Hutchinson, A, Lin, Y.-H, Wernimont, A, Mackenzie, F, Ravichandran, M, Cossar, D, Zhao, Y, Schapira, M, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Ferguson, M.A.J, Fairlamb, A.H, Hui, R, Structural Genomics Consortium (SGC) | Deposit date: | 2009-04-22 | Release date: | 2009-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | N-myristoyltransferase inhibitors as new leads to treat sleeping sickness. Nature, 464, 2010
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3GN1
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![BU of 3gn1 by Molmil](/molmil-images/mine/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
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3U67
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![BU of 3u67 by Molmil](/molmil-images/mine/3u67) | Crystal structure of the N-terminal domain of Hsp90 from Leishmania major(LmjF33.0312)in complex with ADP | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Heat shock protein 83-1, ... | Authors: | Pizarro, J.C, Wernimont, A.K, Hutchinson, A, Mackenzie, F, Fairlamb, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Ferguson, M.A.J, Hui, R, Hills, T, Structural Genomics Consortium (SGC) | Deposit date: | 2011-10-12 | Release date: | 2012-05-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design. PLoS Negl Trop Dis, 7, 2013
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8Q0T
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![BU of 8q0t by Molmil](/molmil-images/mine/8q0t) | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | Descriptor: | 3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide, Polyketide synthase Pks13 | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | Deposit date: | 2023-07-29 | Release date: | 2023-11-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity. J.Med.Chem., 66, 2023
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8Q17
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![BU of 8q17 by Molmil](/molmil-images/mine/8q17) | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | Descriptor: | (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol, GLYCEROL, Polyketide synthase Pks13, ... | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | Deposit date: | 2023-07-30 | Release date: | 2023-11-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity. J.Med.Chem., 66, 2023
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8Q0U
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![BU of 8q0u by Molmil](/molmil-images/mine/8q0u) | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | Descriptor: | Polyketide synthase Pks13, SULFATE ION, ~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | Deposit date: | 2023-07-29 | Release date: | 2023-11-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity. J.Med.Chem., 66, 2023
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5FP5
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![BU of 5fp5 by Molmil](/molmil-images/mine/5fp5) | Structure of cyclin-dependent kinase 2 with small-molecule ligand 4- fluorobenzoic acid (AT222) in an alternate binding site. | Descriptor: | 4-fluorobenzoic acid, ACETYL GROUP, CYCLIN-DEPENDENT KINASE 2 | Authors: | Jhoti, H, Ludlow, R.F, O'Reilly, M, Saini, H.K, Tickle, I.J, Verdonk, M. | Deposit date: | 2015-11-27 | Release date: | 2015-12-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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5FP6
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![BU of 5fp6 by Molmil](/molmil-images/mine/5fp6) | Structure of cyclin-dependent kinase 2 with small-molecule ligand 3-(4,7-dichloro-1H-indol-3-yl)prop-2-yn-1-ol (AT17833) in an alternate binding site. | Descriptor: | 3-(4,7-dichloro-1H-indol-3-yl)prop-2-yn-1-ol, CYCLIN-DEPENDENT KINASE 2 | Authors: | Jhoti, H, Ludlow, R.F, O'Reilly, M, Saini, H.K, Tickle, I.J, Verdonk, M. | Deposit date: | 2015-11-27 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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6SWX
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![BU of 6swx by Molmil](/molmil-images/mine/6swx) | Leishmania major methionyl-tRNA synthetase in complex with an allosteric inhibitor | Descriptor: | METHIONINE, Putative methionyl-tRNA synthetase, methyl 2-[[6-[[3,4-bis(fluoranyl)phenyl]amino]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanoate | Authors: | Robinson, D.A, Torrie, L.S, Shepherd, S.M, De Rycker, M, Thomas, M.G, Wyatt, P.G. | Deposit date: | 2019-09-24 | Release date: | 2020-08-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of an Allosteric Binding Site in Kinetoplastid Methionyl-tRNA Synthetase. Acs Infect Dis., 6, 2020
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2WP6
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![BU of 2wp6 by Molmil](/molmil-images/mine/2wp6) | Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00071494) | Descriptor: | (4S)-3-BENZYL-6-CHLORO-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Alphey, M.S, Patterson, S, Fairlamb, A.H. | Deposit date: | 2009-08-03 | Release date: | 2010-10-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography. J.Med.Chem., 54, 2011
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2WOI
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![BU of 2woi by Molmil](/molmil-images/mine/2woi) | Trypanothione reductase from Trypanosoma brucei | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, SODIUM ION, ... | Authors: | Alphey, M.S, Fairlamb, A.H. | Deposit date: | 2009-07-24 | Release date: | 2010-08-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography. J.Med.Chem., 54, 2011
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2WPC
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![BU of 2wpc by Molmil](/molmil-images/mine/2wpc) | Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00073357) | Descriptor: | (4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-YL]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Alphey, M.S, Patterson, S, Fairlamb, A.H. | Deposit date: | 2009-08-05 | Release date: | 2010-10-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography. J.Med.Chem., 54, 2011
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2WOV
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![BU of 2wov by Molmil](/molmil-images/mine/2wov) | Trypanosoma brucei trypanothione reductase with bound NADP. | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SODIUM ION, ... | Authors: | Alphey, M.S, Fairlamb, A.H. | Deposit date: | 2009-07-30 | Release date: | 2010-08-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography. J.Med.Chem., 54, 2011
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2WPE
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![BU of 2wpe by Molmil](/molmil-images/mine/2wpe) | Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00073359) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ... | Authors: | Alphey, M.S, Patterson, S, Fairlamb, A.H. | Deposit date: | 2009-08-06 | Release date: | 2010-10-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography. J.Med.Chem., 54, 2011
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