6C4Q
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![BU of 6c4q by Molmil](/molmil-images/mine/6c4q) | 1.16 Angstrom Resolution Crystal Structure of Acyl Carrier Protein Domain (residues 1-100) of Polyketide Synthase Pks13 from Mycobacterium tuberculosis | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, Polyketide synthase Pks13 | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Kiryukhina, O, Grimshaw, S, Kwon, K, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2018-01-12 | Release date: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | 1.16 Angstrom Resolution Crystal Structure of Acyl Carrier Protein Domain (residues 1-100) of Polyketide Synthase Pks13 from Mycobacterium tuberculosis. To Be Published
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6D8J
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6D8I
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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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5V3W
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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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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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5V3Z
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6C4V
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![BU of 6c4v by Molmil](/molmil-images/mine/6c4v) | 1.9 Angstrom Resolution Crystal Structure of Acyl Carrier Protein Domain (residues 1350-1461) of Polyketide Synthase Pks13 from Mycobacterium tuberculosis | Descriptor: | Polyketide synthase Pks13, ZINC ION | Authors: | Minasov, G, Brunzelle, J.S, Shuvalova, L, Dubrovska, I, Kiryukhina, O, Grimshaw, S, Kwon, K, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2018-01-12 | Release date: | 2018-01-31 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 1.9 Angstrom Resolution Crystal Structure of Acyl Carrier Protein Domain (residues 1350-1461) of Polyketide Synthase Pks13 from Mycobacterium tuberculosis. To be Published
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5V3X
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7VJT
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![BU of 7vjt by Molmil](/molmil-images/mine/7vjt) | Crystal Structure of Mtb Pks13-TE in complex with inhibitor coumestan derivative 8 | Descriptor: | 3,8-bis(oxidanyl)-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one, Polyketide synthase Pks13 (Termination polyketide synthase) | Authors: | Zhang, W, Wang, S.S, Yu, L.F. | Deposit date: | 2021-09-28 | Release date: | 2022-09-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structure-Based Optimization of Coumestan Derivatives as Polyketide Synthase 13-Thioesterase(Pks13-TE) Inhibitors with Improved hERG Profiles for Mycobacterium tuberculosis Treatment. J.Med.Chem., 65, 2022
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5V3Y
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5V42
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5V40
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8TQV
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![BU of 8tqv by Molmil](/molmil-images/mine/8tqv) | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20403 | Descriptor: | 4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-N-methylbenzamide, Polyketide synthase Pks13, SULFATE ION | Authors: | Krieger, I.V, Sacchettini, J.C. | Deposit date: | 2023-08-08 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening. Acs Infect Dis., 10, 2024
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5V41
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8TR4
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![BU of 8tr4 by Molmil](/molmil-images/mine/8tr4) | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20404 | Descriptor: | 4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide, Polyketide synthase Pks13, SULFATE ION | Authors: | Krieger, I.V, Sacchettini, J.C. | Deposit date: | 2023-08-09 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening. Acs Infect Dis., 10, 2024
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8TQG
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![BU of 8tqg by Molmil](/molmil-images/mine/8tqg) | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20419 | Descriptor: | N-benzyl-2-{4-[4-(4,5-dimethoxy-1H-indole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-methylpyrimidine-4-carboxamide, Polyketide synthase Pks13, SULFATE ION | Authors: | Krieger, I.V, Sacchettini, J.C. | Deposit date: | 2023-08-07 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening. Acs Infect Dis., 10, 2024
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7M7V
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![BU of 7m7v by Molmil](/molmil-images/mine/7m7v) | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with Compound 6 | Descriptor: | 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide, Polyketide synthase Pks13 | Authors: | Aggarwal, A, Sacchettini, J.C. | Deposit date: | 2021-03-29 | Release date: | 2022-02-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target. J.Med.Chem., 65, 2022
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8TRY
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![BU of 8try by Molmil](/molmil-images/mine/8try) | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20348 | Descriptor: | N-{(2S,3S)-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-hydroxy-1-phenylbutan-2-yl}-4-(2-methylbutan-2-yl)benzene-1-sulfonamide, Polyketide synthase Pks13, SULFATE ION | Authors: | Krieger, I.V, Sacchettini, J.C. | Deposit date: | 2023-08-10 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening. Acs Infect Dis., 10, 2024
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5XUO
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9F48
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