8GKF
 
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7RB1
 | | Isocitrate Lyase-1 from Mycobacterium tuberculosis covalently modified by 5-descarboxy-5-nitro-D-isocitric acid | | Descriptor: | (3E)-3-(hydroxyimino)propanoic acid, GLYCEROL, GLYOXYLIC ACID, ... | | Authors: | Krieger, I.V, Mellott, D, Meek, T, Sacchettini, J.C. | | Deposit date: | 2021-07-05 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mechanism-Based Inactivation of Mycobacterium tuberculosis Isocitrate Lyase 1 by (2 R ,3 S )-2-Hydroxy-3-(nitromethyl)succinic acid.
J.Am.Chem.Soc., 143, 2021
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6MJ1
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7SVT
 | | Mycobacterium tuberculosis 3-hydroxyl-ACP dehydratase HadAB in complex with 1,3-diarylpyrazolyl-acylsulfonamide inhibitor | | Descriptor: | (3R)-hydroxyacyl-ACP dehydratase subunit HadB, 1,2-ETHANEDIOL, 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(methanesulfonyl)propanamide, ... | | Authors: | Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2021-11-19 | | Release date: | 2022-11-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 1,3-Diarylpyrazolyl-acylsulfonamides Target HadAB/BC Complex in Mycobacterium tuberculosis .
Acs Infect Dis., 8, 2022
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3M3G
 | | Crystal structure of Sm1, an elicitor of plant defence responses from Trichoderma virens. | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, Epl1 protein, ... | | Authors: | Krieger, I.V, Vargas, W.A, Kenerley, C.M, Sacchettini, J.C. | | Deposit date: | 2010-03-09 | | Release date: | 2011-02-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Crystal structure of Sm1, an elicitor of plant defence responses from Trichoderma virens.
To be Published
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6WSI
 | | Intact cis-2,3-epoxysuccinic acid bound to Isocitrate Lyase-1 from Mycobacterium tuberculosis | | Descriptor: | (2R,3S)-oxirane-2,3-dicarboxylic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Krieger, I.V, Mellott, D, Meek, T.D, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2020-05-01 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.749 Å) | | Cite: | Covalent Inactivation of Mycobacterium tuberculosis Isocitrate Lyase by cis -2,3-Epoxy-Succinic Acid.
Acs Chem.Biol., 16, 2021
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6VB9
 | | Covalent adduct of cis-2,3-epoxysuccinic acid with Isocitrate Lyase-1 from Mycobacterium tuberculosis | | Descriptor: | ACETIC ACID, DI(HYDROXYETHYL)ETHER, Isocitrate lyase, ... | | Authors: | Krieger, I.V, Pham, T.V, Meek, T.D, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2019-12-18 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.881 Å) | | Cite: | Covalent Inactivation of Mycobacterium tuberculosis Isocitrate Lyase by cis -2,3-Epoxy-Succinic Acid.
Acs Chem.Biol., 16, 2021
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6AU9
 | | Crystal structure of Mycobacterium tuberculosis malate synthase in complex with dioxine-phenyldiketoacid | | Descriptor: | (2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2017-08-31 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids.
J Chem Inf Model, 58, 2018
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6APZ
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6ASU
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6AS6
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5H8U
 | | Crystal structure of mycobacterium tuberculosis wild-type malate synthase in complex with product malate | | Descriptor: | (2S)-2-hydroxybutanedioic acid, GLYOXYLIC ACID, MAGNESIUM ION, ... | | Authors: | Krieger, I.V, Huang, H.-L, Sacchettini, J.C. | | Deposit date: | 2015-12-23 | | Release date: | 2016-10-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Mycobacterium tuberculosis Malate Synthase Structures with Fragments Reveal a Portal for Substrate/Product Exchange.
J. Biol. Chem., 291, 2016
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5H8P
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5H8M
 | | Crystal structure of Mycobacterium tuberculosis malate synthase C619A, G459A mutant in complex with product malate | | Descriptor: | (2S)-2-hydroxybutanedioic acid, MAGNESIUM ION, Malate synthase G | | Authors: | Krieger, I.V, Huang, H.-L, Sacchettini, J.C. | | Deposit date: | 2015-12-23 | | Release date: | 2016-10-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Mycobacterium tuberculosis Malate Synthase Structures with Fragments Reveal a Portal for Substrate/Product Exchange.
J. Biol. Chem., 291, 2016
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6PXE
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6PX4
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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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5DRI
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5ECV
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8SUU
 | | Crystal structure of YisK from Bacillus subtilis in apo form | | Descriptor: | Fumarylacetoacetate hydrolase family protein, MANGANESE (II) ION | | Authors: | Krieger, I.V, Chemelewski, V, Guo, T, Sperber, A, Herman, J, Sacchettini, J.C. | | Deposit date: | 2023-05-13 | | Release date: | 2023-11-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Bacillus subtilis YisK possesses oxaloacetate decarboxylase activity and exhibits Mbl-dependent localization.
J.Bacteriol., 206, 2024
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8SUT
 | | Crystal structure of YisK from Bacillus subtilis in complex with reaction product 4-Hydroxy-2-oxoglutaric acid | | Descriptor: | (2~{R})-2-oxidanyl-4-oxidanylidene-pentanedioic acid, Fumarylacetoacetate hydrolase family protein, MANGANESE (II) ION | | Authors: | Krieger, I.V, Chemelewski, V, Guo, T, Sperber, A, Herman, J, Sacchettini, J.C. | | Deposit date: | 2023-05-13 | | Release date: | 2023-11-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Bacillus subtilis YisK possesses oxaloacetate decarboxylase activity and exhibits Mbl-dependent localization.
J.Bacteriol., 206, 2024
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8SKY
 | | Crystal structure of YisK from Bacillus subtilis in complex with oxalate | | Descriptor: | Fumarylacetoacetate hydrolase family protein, MANGANESE (II) ION, OXALATE ION | | Authors: | Krieger, I.V, Chemelewski, V, Guo, T, Sperber, A, Herman, J, Sacchettini, J.C. | | Deposit date: | 2023-04-20 | | Release date: | 2023-11-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Bacillus subtilis YisK possesses oxaloacetate decarboxylase activity and exhibits Mbl-dependent localization.
J.Bacteriol., 206, 2024
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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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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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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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