7YYA
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7YXZ
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6S7U
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![BU of 6s7u by Molmil](/molmil-images/mine/6s7u) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(1H-indol-3-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-06 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S88
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![BU of 6s88 by Molmil](/molmil-images/mine/6s88) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-((1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)sulfonyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-08 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S7S
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![BU of 6s7s by Molmil](/molmil-images/mine/6s7s) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-phenylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, ~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-05 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S7Z
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![BU of 6s7z by Molmil](/molmil-images/mine/6s7z) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-07 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6SQL
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![BU of 6sql by Molmil](/molmil-images/mine/6sql) | 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
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6SQB
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![BU of 6sqb by Molmil](/molmil-images/mine/6sqb) | 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
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6SQD
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![BU of 6sqd by Molmil](/molmil-images/mine/6sqd) | 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
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6SQ9
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![BU of 6sq9 by Molmil](/molmil-images/mine/6sq9) | 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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6SQ5
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![BU of 6sq5 by Molmil](/molmil-images/mine/6sq5) | 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
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6SQ7
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![BU of 6sq7 by Molmil](/molmil-images/mine/6sq7) | 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
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6S7K
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![BU of 6s7k by Molmil](/molmil-images/mine/6s7k) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-methylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-05 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S43
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![BU of 6s43 by Molmil](/molmil-images/mine/6s43) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azocan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-06-26 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S7W
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![BU of 6s7w by Molmil](/molmil-images/mine/6s7w) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(quinolin-4-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-07 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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8CQA
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8CQ8
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8CQ9
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![BU of 8cq9 by Molmil](/molmil-images/mine/8cq9) | Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(4-(trifluoromethyl)phenyl)pyrimidine-2,4-diamine | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine, COBALT (II) ION, ... | Authors: | Kirkman, T.J, Dias, M.V.B, Coyne, A.G. | Deposit date: | 2023-03-04 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Expansion of a series of pyrimidine derivatives utilising fragment-based merging leads to increased affinity to Mycobacterium tuberculosis dihydrofolate reductase (unpublished currently) To Be Published
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6TW3
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![BU of 6tw3 by Molmil](/molmil-images/mine/6tw3) | HumRadA2 in complex with Naphthyl-HPA fragment-peptide chimera | Descriptor: | (2~{S})-1-[(2~{S})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{H}-imidazol-4-yl)propanoyl]-~{N}-[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide, DNA repair and recombination protein RadA, PHOSPHATE ION | Authors: | Marsh, M.E, Fischer, G, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | Deposit date: | 2020-01-12 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.352 Å) | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol, 28, 2021
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6TW4
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![BU of 6tw4 by Molmil](/molmil-images/mine/6tw4) | HumRadA22F in complex with compound 6 | Descriptor: | CALCIUM ION, DNA repair and recombination protein RadA, ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide | Authors: | Marsh, M.E, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | Deposit date: | 2020-01-12 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol, 28, 2021
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6TW9
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![BU of 6tw9 by Molmil](/molmil-images/mine/6tw9) | HumRadA22F in complex with CAM833 | Descriptor: | CALCIUM ION, DNA repair and recombination protein RadA, GLYCEROL, ... | Authors: | Fischer, G, Marsh, M.E, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | Deposit date: | 2020-01-12 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol, 28, 2021
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6XTW
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![BU of 6xtw by Molmil](/molmil-images/mine/6xtw) | HumRadA33F in complex with peptidic inhibitor 6 | Descriptor: | DNA repair and recombination protein RadA, SULFATE ION, ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide | Authors: | Fischer, G, Marsh, M.E, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | Deposit date: | 2020-01-16 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol, 28, 2021
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6YVQ
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![BU of 6yvq by Molmil](/molmil-images/mine/6yvq) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in apo form | Descriptor: | 1,2-ETHANEDIOL, Phosphoribosylaminoimidazole-succinocarboxamide synthase, SULFATE ION | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-04-28 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6YX3
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![BU of 6yx3 by Molmil](/molmil-images/mine/6yx3) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-04-30 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6YY9
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![BU of 6yy9 by Molmil](/molmil-images/mine/6yy9) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-04 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.413 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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