7SQB
| PPAR gamma LBD bound to Inverse Agonist SR10221 | Descriptor: | (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Frkic, R.L, Pederick, J.L, Bruning, J.B. | Deposit date: | 2021-11-05 | Release date: | 2023-05-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | PPAR gamma Corepression Involves Alternate Ligand Conformation and Inflation of H12 Ensembles. Acs Chem.Biol., 18, 2023
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4FQS
| Crystal Structure of Mycobacterium tuberculosis ThyA in complex with UMP and Pemetrexed | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, Thymidylate synthase | Authors: | Reddy, M.C.M, Bruning, J.B, Harshbarger, W, Sacchettini, J.C. | Deposit date: | 2012-06-25 | Release date: | 2013-08-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of binary and ternary complexes of thymidylate synthase (ThyA) from Mycobacterium tuberculosis: insights into the selectivity and mode of inhibition To be Published
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4FOA
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4FB8
| Crystal Structure of apo Acyl-CoA Carboxylase | Descriptor: | Probable propionyl-CoA carboxylase beta chain 6 | Authors: | Reddy, M.C.M, Bruning, J.B, Sherekar, M, Valluru, S, Ehrenfeld, H, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2012-05-22 | Release date: | 2014-02-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure, Activity, and Inhibition of the Carboxyltransferase beta-Subunit of Acetyl Coenzyme A Carboxylase (AccD6) from Mycobacterium tuberculosis. Antimicrob.Agents Chemother., 58, 2014
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4FOG
| Crystal Structure of Mtb ThyA in Complex with 5-Fluoro-dUMP and 5-methyltetrahydrofolic acid | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID, Thymidylate synthase | Authors: | Reddy, M.C.M, Bruning, J.B, Harshbarger, W, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2012-06-20 | Release date: | 2013-08-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of binary and ternary complexes of thymidylate synthase (ThyA) from Mycobacterium tuberculosis: Insights into the selectivity and mode of inhibition To be Published
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4FOX
| Crystal Structure of Mtb ThyA in complex with dUMP and Raltitrexed | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, TOMUDEX, Thymidylate synthase | Authors: | Reddy, M.C.M, Bruning, J.B, Sacchettini, J.C, Harshbarger, W, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2012-06-21 | Release date: | 2013-08-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of binary and ternary complexes of thymidylate synthase (ThyA) from Mycobacterium tuberculosis: Insights into the selectivity and mode of inhibition To be Published
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7TEF
| Cytochrome P450 14 alpha-sterol demethylase CYP51 from Mycobacterium marinum | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cytochrome P450 51B1 Cyp51B1, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Mohamed, H.A, Bruning, J.B, Bell, S.G. | Deposit date: | 2022-01-04 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | A comparison of the bacterial CYP51 cytochrome P450 enzymes from Mycobacterium marinum and Mycobacterium tuberculosis. J.Steroid Biochem.Mol.Biol., 221, 2022
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4G2R
| Crystal Structure of the carboxyltransferase subunit of ACC (AccD6) in complex with inhibitor haloxyfop from Mycobacterium tuberculosis | Descriptor: | (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid, AccD6, Carboxyltransferase beta-subunit of Acyl-CoA Carboxylase | Authors: | Reddy, M.C.M, Bruning, J.B, Thurman, C, Sherekar, M, Valluru, S, Ehrenfeld, H, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2012-07-12 | Release date: | 2014-02-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structure, Activity, and Inhibition of the Carboxyltransferase beta-Subunit of Acetyl Coenzyme A Carboxylase (AccD6) from Mycobacterium tuberculosis. Antimicrob.Agents Chemother., 58, 2014
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7UK7
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7UKA
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7UK6
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7UK8
| Apo form of YgiC from Escherichia coli K-12 | Descriptor: | MAGNESIUM ION, NICKEL (II) ION, Putative acid--amine ligase YgiC, ... | Authors: | Pederick, J.L, Bruning, J.B. | Deposit date: | 2022-03-31 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Escherichia coli YgiC and YjfC Possess Peptide─Spermidine Ligase Activity. Biochemistry, 62, 2023
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7U9K
| Staphylococcus aureus D-alanine-D-alanine ligase in complex with ATP, D-ala-D-ala, Mg2+ and K+ | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, D-alanine--D-alanine ligase, ... | Authors: | Pederick, J.L, Bruning, J.B. | Deposit date: | 2022-03-10 | Release date: | 2023-03-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-guided design and synthesis of ATP-competitive N-acyl-substituted sulfamide d-alanine-d-alanine ligase inhibitors. Bioorg.Med.Chem., 96, 2023
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4I7E
| Crystal Structure of the Bacillus stearothermophilus Phosphofructokinase Mutant D12A in Complex with PEP | Descriptor: | 6-phosphofructokinase, PHOSPHOENOLPYRUVATE | Authors: | Mosser, R, Reddy, M, Bruning, J.B, Sacchettini, J.C, Reinhart, G.D. | Deposit date: | 2012-11-30 | Release date: | 2013-07-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Redefining the Role of the Quaternary Shift in Bacillus stearothermophilus Phosphofructokinase. Biochemistry, 52, 2013
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4I36
| Crystal Structure of the Bacillus stearothermophilus Phosphofructokinase Mutant D12A | Descriptor: | 6-phosphofructokinase | Authors: | Mosser, R, Reddy, M, Bruning, J.B, Sacchettini, J.C, Reinhart, G.D. | Deposit date: | 2012-11-25 | Release date: | 2013-07-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Redefining the Role of the Quaternary Shift in Bacillus stearothermophilus Phosphofructokinase. Biochemistry, 52, 2013
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3OKR
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4I4I
| Crystal Structure of Bacillus stearothermophilus Phosphofructokinase mutant T156A bound to PEP | Descriptor: | 6-phosphofructokinase, PHOSPHOENOLPYRUVATE | Authors: | Mosser, R, Reddy, M, Bruning, J.B, Sacchettini, J.C, Reinhart, G.D. | Deposit date: | 2012-11-27 | Release date: | 2013-07-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4948 Å) | Cite: | Redefining the Role of the Quaternary Shift in Bacillus stearothermophilus Phosphofructokinase. Biochemistry, 52, 2013
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3Q7U
| Structure of Mtb 2-C-methyl-D-erythritol 4-phosphate cytidyltransferase (IspD) complexed with CTP | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidyltransferase, CYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION | Authors: | Reddy, M.C.M, Bruning, J.B, Thurman, C, Ioerger, T.R, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2011-01-05 | Release date: | 2011-05-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of Mycobacterium tuberculosis 2-C-methyl-D-erythritol 4-phosphate cytidyltransferase (IspD): a candidate antitubercular drug target Proteins, 2011
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3QJ7
| Crystal Structure of the Mycobacterium tuberculosis Thymidylate synthase (ThyA) bound to dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, SPERMINE, Thymidylate synthase | Authors: | Reddy, M.C.M, Bruning, J.B, Harshbarger, W, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2011-01-28 | Release date: | 2011-06-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.504 Å) | Cite: | Crystal structure of binary and ternary complexes of thymidylate synthase (ThyA) from Mycobacterium tuberculosis: insights into the selectivity and mode of inhibition To be Published
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3Q80
| Structure of Mtb 2-C-methyl-D-erythritol 4-phosphate cytidyltransferase (IspD) Complexed with CDP-ME | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidyltransferase, 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL, CHLORIDE ION, ... | Authors: | Reddy, M.C.M, Bruning, J.B, Thurman, C, Ioerger, T.R, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2011-01-05 | Release date: | 2011-05-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of Mycobacterium tuberculosis 2-C-methyl-D-erythritol 4-phosphate cytidyltransferase (IspD): a candidate antitubercular drug target Proteins, 2011
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3QJA
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6ARR
| Aspergillus fumigatus Cytosolic Thiolase: Apo enzyme in complex with cesium ions | Descriptor: | Acetyl-CoA acetyltransferase, CESIUM ION, CHLORIDE ION, ... | Authors: | Marshall, A.C, Bond, C.S, Bruning, J.B. | Deposit date: | 2017-08-23 | Release date: | 2018-05-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.822 Å) | Cite: | Structure of Aspergillus fumigatus Cytosolic Thiolase: Trapped Tetrahedral Reaction Intermediates and Activation by Monovalent Cations Acs Catalysis, 8(3), 2018
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6ARF
| Aspergillus fumigatus Cytosolic Thiolase: Apo enzyme in complex with potassium ions | Descriptor: | Acetyl-CoA acetyltransferase, CHLORIDE ION, GLYCEROL, ... | Authors: | Marshall, A.C, Bond, C.S, Bruning, J.B. | Deposit date: | 2017-08-22 | Release date: | 2018-05-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | Structure of Aspergillus fumigatus Cytosolic Thiolase: Trapped Tetrahedral Reaction Intermediates and Activation by Monovalent Cations Acs Catalysis, 8(3), 2018
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6ARG
| Aspergillus fumigatus Cytosolic Thiolase: Apo enzyme in complex with rubidium ions | Descriptor: | Acetyl-CoA acetyltransferase, CHLORIDE ION, GLYCEROL, ... | Authors: | Marshall, A.C, Bond, C.S, Bruning, J.B. | Deposit date: | 2017-08-22 | Release date: | 2018-05-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.782 Å) | Cite: | Structure of Aspergillus fumigatus Cytosolic Thiolase: Trapped Tetrahedral Reaction Intermediates and Activation by Monovalent Cations Acs Catalysis, 8(3), 2018
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6ART
| Aspergillus fumigatus Cytosolic Thiolase: Apo enzyme in complex with cesium ions | Descriptor: | Acetyl-CoA acetyltransferase, CESIUM ION, CHLORIDE ION, ... | Authors: | Marshall, A.C, Bond, C.S, Bruning, J.B. | Deposit date: | 2017-08-23 | Release date: | 2018-05-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure of Aspergillus fumigatus Cytosolic Thiolase: Trapped Tetrahedral Reaction Intermediates and Activation by Monovalent Cations Acs Catalysis, 8(3), 2018
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