1DQZ
 
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1DVU
 | | CRYSTAL STRUCTURE OF HUMAN TRANSTHYRETIN IN COMPLEX WITH DIBENZOFURAN-4,6-DICARBOXYLIC ACID | | Descriptor: | DIBENZOFURAN-4,6-DICARBOXYLIC ACID, TRANSTHYRETIN | | Authors: | Klabunde, T, Petrassi, H.M, Oza, V.B, Kelly, J.W, Sacchettini, J.C. | | Deposit date: | 2000-01-22 | | Release date: | 2001-01-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rational design of potent human transthyretin amyloid disease inhibitors.
Nat.Struct.Biol., 7, 2000
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1DVX
 | | CRYSTAL STRUCTURE OF HUMAN TRANSTHYRETIN IN COMPLEX WITH DICLOFENAC | | Descriptor: | 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, TRANSTHYRETIN | | Authors: | Klabunde, T, Petrassi, H.M, Oza, V.B, Kelly, J.W, Sacchettini, J.C. | | Deposit date: | 2000-01-23 | | Release date: | 2001-01-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Rational design of potent human transthyretin amyloid disease inhibitors.
Nat.Struct.Biol., 7, 2000
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1DVZ
 | | CRYSTAL STRUCTURE OF HUMAN TRANSTHYRETIN IN COMPLEX WITH O-TRIFLUOROMETHYLPHENYL ANTHRANILIC ACID | | Descriptor: | O-TRIFLUOROMETHYLPHENYL ANTHRANILIC ACID, TRANSTHYRETIN | | Authors: | Klabunde, T, Petrassi, H.M, Oza, V.B, Kelly, J.W, Sacchettini, J.C. | | Deposit date: | 2000-01-23 | | Release date: | 2001-01-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rational design of potent human transthyretin amyloid disease inhibitors.
Nat.Struct.Biol., 7, 2000
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1DQY
 | | CRYSTAL STRUCTURE OF ANTIGEN 85C FROM MYCOBACTERIUM TUBERCULOSIS WITH DIETHYL PHOSPHATE INHIBITOR | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIETHYL PHOSPHONATE, PROTEIN (ANTIGEN 85-C) | | Authors: | Ronning, D.R, Klabunde, T, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2000-01-05 | | Release date: | 2000-07-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Crystal structure of the secreted form of antigen 85C reveals potential targets for mycobacterial drugs and vaccines.
Nat.Struct.Biol., 7, 2000
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1DVQ
 | | CRYSTAL STRUCTURE OF HUMAN TRANSTHYRETIN | | Descriptor: | TRANSTHYRETIN | | Authors: | Klabunde, T, Petrassi, H.M, Oza, V.B, Kelly, J.W, Sacchettini, J.C. | | Deposit date: | 2000-01-22 | | Release date: | 2001-01-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Rational design of potent human transthyretin amyloid disease inhibitors.
Nat.Struct.Biol., 7, 2000
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1DVS
 | | CRYSTAL STRUCTURE OF HUMAN TRANSTHYRETIN IN COMPLEX WITH RESVERATROL | | Descriptor: | RESVERATROL, TRANSTHYRETIN | | Authors: | Klabunde, T, Petrassi, H.M, Oza, V.B, Kelly, J.W, Sacchettini, J.C. | | Deposit date: | 2000-01-22 | | Release date: | 2001-01-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Rational design of potent human transthyretin amyloid disease inhibitors.
Nat.Struct.Biol., 7, 2000
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1ENY
 | | CRYSTAL STRUCTURE AND FUNCTION OF THE ISONIAZID TARGET OF MYCOBACTERIUM TUBERCULOSIS | | Descriptor: | ENOYL-ACYL CARRIER PROTEIN (ACP) REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Dessen, A, Quemard, A, Blanchard, J.S, Jacobs Jr, W.R, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 1995-01-27 | | Release date: | 1996-01-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure and function of the isoniazid target of Mycobacterium tuberculosis.
Science, 267, 1995
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1ENZ
 | | CRYSTAL STRUCTURE AND FUNCTION OF THE ISONIAZID TARGET OF MYCOBACTERIUM TUBERCULOSIS | | Descriptor: | ENOYL-ACYL CARRIER PROTEIN (ACP) REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Dessen, A, Quemard, A, Blanchard, J.S, Jacobs Jr, W.R, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 1995-01-27 | | Release date: | 1996-01-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure and function of the isoniazid target of Mycobacterium tuberculosis.
Science, 267, 1995
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2MAS
 | | PURINE NUCLEOSIDE HYDROLASE WITH A TRANSITION STATE INHIBITOR | | Descriptor: | 2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL, CALCIUM ION, INOSINE-URIDINE NUCLEOSIDE N-RIBOHYDROLASE | | Authors: | Degano, M, Schramm, V.L, Sacchettini, J.C. | | Deposit date: | 1996-10-17 | | Release date: | 1997-08-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Trypanosomal nucleoside hydrolase. A novel mechanism from the structure with a transition-state inhibitor.
Biochemistry, 37, 1998
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5IH2
 | | Structure, thermodynamics, and the role of conformational dynamics in the interactions between the N-terminal SH3 domain of CrkII and proline-rich motifs in cAbl | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, Adapter molecule crk, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bhatt, V.S, Zeng, D, Krieger, I, Sacchettini, J.C, Cho, J.-H. | | Deposit date: | 2016-02-28 | | Release date: | 2016-06-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Binding Mechanism of the N-Terminal SH3 Domain of CrkII and Proline-Rich Motifs in cAbl.
Biophys.J., 110, 2016
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5JFO
 | | Structure of the M.tuberculosis enoyl-reductase InhA in complex with GSK625 | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Gulten, G, Sacchettini, J.C. | | Deposit date: | 2016-04-19 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.907 Å) | | Cite: | Antitubercular drugs for an old target: GSK693 as a promising InhA direct inhibitor.
Ebiomedicine, 8, 2016
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2FOI
 | | Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl ACP Reductase. | | Descriptor: | 4-(2,4-DICHLOROPHENOXY)-2'-METHYLBIPHENYL-3-OL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, enoyl-acyl carrier reductase | | Authors: | Freundlich, J.S, Shieh, H, Anderson, J.W, Kuo, M, Yu, M, Valderramos, J, Karagyozov, L, Tsai, H, Lucumi, E, Jacobs Jr, W.R, Schiehser, G.A, Jacobus, D.P, Fidock, D.A, Sacchettini, J.C. | | Deposit date: | 2006-01-13 | | Release date: | 2007-01-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | X-ray Structural Analysis of Plasmodium falciparum Enoyl Acyl Carrier Protein Reductase as a Pathway toward the Optimization of Triclosan Antimalarial Efficacy.
J.Biol.Chem., 282, 2007
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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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7RUR
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7RUS
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6DL9
 | | Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2,6-Cl-phenyldiketoacid | | Descriptor: | 4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid, MAGNESIUM ION, Malate synthase G | | Authors: | Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2018-05-31 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 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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7S8W
 | | Amycolatopsis sp. T-1-60 N-succinylamino acid racemase/o-succinylbenzoate synthase R266Q mutant in complex with N-succinylphenylglycine | | Descriptor: | MAGNESIUM ION, N-succinyl-L-phenylglycine, N-succinylamino acid racemase/O-succinylbenzoate synthase, ... | | Authors: | Truong, D.P, Rousseau, S, Sacchettini, J.C, Glasner, M.E. | | Deposit date: | 2021-09-20 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Second-Shell Amino Acid R266 Helps Determine N -Succinylamino Acid Racemase Reaction Specificity in Promiscuous N -Succinylamino Acid Racemase/ o -Succinylbenzoate Synthase Enzymes.
Biochemistry, 60, 2021
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6DLJ
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6DKO
 | | Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2,6-F-phenyldiketoacid | | Descriptor: | 4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid, MAGNESIUM ION, Malate synthase G | | Authors: | Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2018-05-30 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.556 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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6DNP
 | | Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-F-3-Methyl-6-F-phenyldiketoacid | | Descriptor: | (2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, ... | | Authors: | Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC), Mycobacterium Tuberculosis Structural Proteomics Project (XMTB) | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.711 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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1HMP
 | | THE CRYSTAL STRUCTURE OF HUMAN HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE WITH BOUND GMP | | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, HYPOXANTHINE GUANINE PHOSPHORIBOSYL-TRANSFERASE | | Authors: | Eads, J.C, Scapin, G, Xu, Y, Grubmeyer, C, Sacchettini, J.C. | | Deposit date: | 1994-06-03 | | Release date: | 1995-06-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The crystal structure of human hypoxanthine-guanine phosphoribosyltransferase with bound GMP.
Cell(Cambridge,Mass.), 78, 1994
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6U78
 | | Rv3722c in complex with glutamic acid | | Descriptor: | Aminotransferase, GLUTAMIC ACID, GLYCEROL, ... | | Authors: | Mandyoli, L, Sacchettini, J.C. | | Deposit date: | 2019-08-31 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Aspartate aminotransferase Rv3722c governs aspartate-dependent nitrogen metabolism in Mycobacterium tuberculosis.
Nat Commun, 11, 2020
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2ZJ1
 | | Crystal structure of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with NAD and 3'-keto-aristeromycin | | Descriptor: | (2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentanone, Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Reddy, M.C.M, Gokulan, K, Shetty, N.D, Owen, J.L, Ioerger, T.R, Sacchettini, J.C. | | Deposit date: | 2008-02-29 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Crystal structures of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with substrate and inhibitors.
Protein Sci., 17, 2008
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2ZJ0
 | | Crystal structure of Mycobacterium tuberculosis S-Adenosyl-L-homocysteine hydrolase in ternary complex with NAD and 2-fluoroadenosine | | Descriptor: | 2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Reddy, M.C.M, Gokulan, K, Shetty, N.D, Owen, J.L, Ioerger, T.R, Sacchettini, J.C. | | Deposit date: | 2008-02-29 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Crystal structures of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with substrate and inhibitors.
Protein Sci., 17, 2008
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