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2GEK
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BU of 2gek by Molmil
Crystal Structure of phosphatidylinositol mannosyltransferase (PimA) from Mycobacterium smegmatis in complex with GDP
Descriptor: GUANOSINE-5'-DIPHOSPHATE, PHOSPHATIDYLINOSITOL MANNOSYLTRANSFERASE (PimA)
Authors:Guerin, M.E, Buschiazzo, A, Kordulakova, J, Jackson, M, Alzari, P.M.
Deposit date:2006-03-20
Release date:2007-04-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Molecular recognition and interfacial catalysis by the essential phosphatidylinositol mannosyltransferase PimA from mycobacteria.
J.Biol.Chem., 282, 2007
2GEJ
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BU of 2gej by Molmil
Crystal Structure of phosphatidylinositol mannosyltransferase (PimA) from Mycobacterium smegmatis in complex with GDP-Man
Descriptor: GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE, PHOSPHATIDYLINOSITOL MANNOSYLTRANSFERASE (PimA)
Authors:Guerin, M.E, Buschiazzo, A, Kordulakova, J, Jackson, M, Alzari, P.M.
Deposit date:2006-03-20
Release date:2007-04-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Molecular recognition and interfacial catalysis by the essential phosphatidylinositol mannosyltransferase PimA from mycobacteria.
J.Biol.Chem., 282, 2007
8OTM
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BU of 8otm by Molmil
structure of InhA from mycobacterium tuberculosis in complex with N-((1-(3-hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2-oxo-2H-chromene-3-carboxamide
Descriptor: 1,2-ETHANEDIOL, 2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide, ACETATE ION, ...
Authors:Chebaiki, M, Maveyraud, L, Tamhaev, R, Lherbet, C, Mourey, L.
Deposit date:2023-04-21
Release date:2023-08-16
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA.
Eur.J.Med.Chem., 259, 2023
8OTN
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BU of 8otn by Molmil
structure of InhA from mycobacterium tuberculosis in complex with inhibitor 7-((1-(3-Hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methoxy)-4-methyl-2H-chromen-2-one
Descriptor: 4-methyl-7-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methoxy]chromen-2-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Chebaiki, M, Maveyraud, L, Tamhaev, R, Lherbet, C, Mourey, L.
Deposit date:2023-04-21
Release date:2023-08-16
Method:X-RAY DIFFRACTION (1.962 Å)
Cite:Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA.
Eur.J.Med.Chem., 259, 2023
6DE4
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BU of 6de4 by Molmil
Homo sapiens dihydrofolate reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylphenyl)but-3-yn-2-yl]-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid
Descriptor: 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid, CALCIUM ION, CHLORIDE ION, ...
Authors:Hajian, B, Wright, D.
Deposit date:2018-05-11
Release date:2018-05-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.411 Å)
Cite:Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents.
Cell Chem Biol, 26, 2019
6DDS
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BU of 6dds by Molmil
Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid
Descriptor: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid, ACETATE ION, Dihydrofolate reductase, ...
Authors:Hajian, B, Wright, D, Scocchera, E.
Deposit date:2018-05-10
Release date:2018-05-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents.
Cell Chem Biol, 26, 2019
6DDW
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BU of 6ddw by Molmil
Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid
Descriptor: Dihydrofolate reductase, GLYCEROL, N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid, ...
Authors:Hajian, B, Scocchera, E, Wright, D.
Deposit date:2018-05-10
Release date:2018-05-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents.
Cell Chem Biol, 26, 2019
6DDP
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BU of 6ddp by Molmil
Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid
Descriptor: 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Hajian, B, Wright, D.
Deposit date:2018-05-10
Release date:2018-05-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents.
Cell Chem Biol, 26, 2019
6DE5
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BU of 6de5 by Molmil
Mycobacterium tuberculosis Rv2671 complexed with beta-NADPH and 6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
Descriptor: 6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, riboflavin biosynthesis protein RibD
Authors:Hajian, B, Wright, D.
Deposit date:2018-05-11
Release date:2018-05-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents.
Cell Chem Biol, 26, 2019
5F31
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BU of 5f31 by Molmil
Crystal structure of membrane associated PatA from Mycobacterium smegmatis in complex with palmitate - P 42 21 2 space group
Descriptor: ETHANOL, PALMITIC ACID, Phosphatidylinositol mannoside acyltransferase, ...
Authors:Albesa-Jove, D, Svetlikova, Z, Carreras-Gonzalez, A, Tersa, M, Sancho-Vaello, E, Cifuente, J.O, Mikusova, K, Guerin, M.E.
Deposit date:2015-12-02
Release date:2016-03-09
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Structural basis for selective recognition of acyl chains by the membrane-associated acyltransferase PatA.
Nat Commun, 7, 2016
5F2Z
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BU of 5f2z by Molmil
Crystal structure of membrane associated PatA from Mycobacterium smegmatis in complex with palmitate - P21 space group
Descriptor: PALMITIC ACID, Phosphatidylinositol mannoside acyltransferase
Authors:Albesa-Jove, D, Svetlikova, Z, Carreras-Gonzalez, A, Tersa, M, Sancho-Vaello, E, Cifuente, J.O, Mikusova, K, Guerin, M.E.
Deposit date:2015-12-02
Release date:2016-03-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for selective recognition of acyl chains by the membrane-associated acyltransferase PatA.
Nat Commun, 7, 2016
5F2T
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BU of 5f2t by Molmil
Crystal structure of membrane associated PatA from Mycobacterium smegmatis in complex with palmitate - C 2 space group
Descriptor: MAGNESIUM ION, PALMITIC ACID, Phosphatidylinositol mannoside acyltransferase
Authors:Albesa-Jove, D, Svetlikova, Z, Carreras-Gonzalez, A, Tersa, M, Sancho-Vaello, E, Cifuente, J.O, Mikusova, K, Guerin, M.E.
Deposit date:2015-12-02
Release date:2016-03-09
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Structural basis for selective recognition of acyl chains by the membrane-associated acyltransferase PatA.
Nat Commun, 7, 2016
5F34
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BU of 5f34 by Molmil
Crystal structure of membrane associated PatA from Mycobacterium smegmatis in complex with S-hexadecyl Coenzyme A - P21 space group
Descriptor: Phosphatidylinositol mannoside acyltransferase, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S})-4-[[3-(2-hexadecylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
Authors:Albesa-Jove, D, Svetlikova, Z, Carreras-Gonzalez, A, Tersa, M, Sancho-Vaello, E, Cifuente, J.O, Mikusova, K, Guerin, M.E.
Deposit date:2015-12-02
Release date:2016-03-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.281 Å)
Cite:Structural basis for selective recognition of acyl chains by the membrane-associated acyltransferase PatA.
Nat Commun, 7, 2016
6SQL
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BU of 6sql by Molmil
Crystal structure of M. tuberculosis InhA in complex with NAD+ and N-(3-(aminomethyl)phenyl)-5-chloro-3-methylbenzo[b]thiophene-2-sulfonamide
Descriptor: Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide
Authors:Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L.
Deposit date:2019-09-04
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020
6SQ5
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BU of 6sq5 by Molmil
Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
Descriptor: (~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L.
Deposit date:2019-09-03
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020
6SQ7
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BU of 6sq7 by Molmil
Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-(4-chloro-3-nitrobenzoyl)benzoic acid
Descriptor: 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L.
Deposit date:2019-09-03
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020
6SQB
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BU of 6sqb by Molmil
Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-(3-chlorophenyl)propanoic acid
Descriptor: 3-(3-chlorophenyl)propanoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Enoyl-[acyl-carrier-protein] reductase [NADH], ...
Authors:Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L.
Deposit date:2019-09-03
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.774 Å)
Cite:Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020
6SQD
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BU of 6sqd by Molmil
Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-pyrazol-1-ylbenzoic acid
Descriptor: 2-pyrazol-1-ylbenzoic acid, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L.
Deposit date:2019-09-03
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020
6SQ9
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BU of 6sq9 by Molmil
Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-hydroxynaphthalene-2-carboxylic acid
Descriptor: 3-hydroxynaphthalene-2-carboxylic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Enoyl-[acyl-carrier-protein] reductase [NADH], ...
Authors:Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L.
Deposit date:2019-09-03
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020

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