3T88
| Crystal structure of Escherichia coli MenB in complex with substrate analogue, OSB-NCoA | Descriptor: | 1,4-Dihydroxy-2-naphthoyl-CoA synthase, CHLORIDE ION, GLYCEROL, ... | Authors: | Li, H.-J, Li, X, Liu, N, Zhang, H, Truglio, J, Mishra, S, Kisker, C, Garcia-Diaz, M, Tonge, P. | Deposit date: | 2011-08-01 | Release date: | 2011-08-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.998 Å) | Cite: | Mechanism of the Intramolecular Claisen Condensation Reaction Catalyzed by MenB, a Crotonase Superfamily Member. Biochemistry, 50, 2011
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3T8B
| Crystal structure of Mycobacterium tuberculosis MenB with altered hexameric assembly | Descriptor: | 1,4-Dihydroxy-2-naphthoyl-CoA synthase, GLYCEROL | Authors: | Li, H.-J, Li, X, Liu, N, Zhang, H, Truglio, J, Mishra, S, Kisker, C, Garcia-Diaz, M, Tonge, P. | Deposit date: | 2011-08-01 | Release date: | 2011-08-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.649 Å) | Cite: | Mechanism of the Intramolecular Claisen Condensation Reaction Catalyzed by MenB, a Crotonase Superfamily Member. Biochemistry, 50, 2011
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3T8A
| Crystal structure of Mycobacterium tuberculosis MenB in complex with substrate analogue, OSB-NCoA | Descriptor: | 1,4-Dihydroxy-2-naphthoyl-CoA synthase, o-succinylbenzoyl-N-coenzyme A | Authors: | Li, H.-J, Li, X, Liu, N, Zhang, H, Truglio, J, Mishra, S, Kisker, C, Garcia-Diaz, M, Tonge, P. | Deposit date: | 2011-08-01 | Release date: | 2011-08-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.245 Å) | Cite: | Mechanism of the Intramolecular Claisen Condensation Reaction Catalyzed by MenB, a Crotonase Superfamily Member. Biochemistry, 50, 2011
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3T89
| Crystal structure of Escherichia coli MenB, the 1,4-dihydroxy-2-naphthoyl-CoA synthase in vitamin K2 biosynthesis | Descriptor: | 1,4-Dihydroxy-2-naphthoyl-CoA synthase, GLYCEROL, MALONATE ION | Authors: | Li, H.-J, Li, X, Liu, N, Zhang, H, Truglio, J, Mishra, S, Kisker, C, Garcia-Diaz, M, Tonge, P. | Deposit date: | 2011-08-01 | Release date: | 2011-08-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.949 Å) | Cite: | Mechanism of the Intramolecular Claisen Condensation Reaction Catalyzed by MenB, a Crotonase Superfamily Member. Biochemistry, 50, 2011
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4OXK
| Multiple binding modes of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA within a tetramer | Descriptor: | 3,6,9,12,15-pentaoxaoctadecan-17-amine, 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | Deposit date: | 2014-02-05 | Release date: | 2014-04-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8429 Å) | Cite: | A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA. Acs Chem.Biol., 9, 2014
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4OXY
| Substrate-binding loop movement with inhibitor PT10 in the tetrameric Mycobacterium tuberculosis enoyl-ACP reductase InhA | Descriptor: | 5-hexyl-2-(2-nitrophenoxy)phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Li, H.J, Sullivan, T.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | Deposit date: | 2014-02-09 | Release date: | 2014-04-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3501 Å) | Cite: | A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA. Acs Chem.Biol., 9, 2014
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4OXN
| Substrate-like binding mode of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA | Descriptor: | 3,6,9,12,15-pentaoxaoctadecan-17-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium, ... | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | Deposit date: | 2014-02-05 | Release date: | 2014-04-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2926 Å) | Cite: | A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA. Acs Chem.Biol., 9, 2014
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4OYR
| Competition of the small inhibitor PT91 with large fatty acyl substrate of the Mycobacterium tuberculosis enoyl-ACP reductase InhA by induced substrate-binding loop refolding | Descriptor: | 2-(2-chloranylphenoxy)-5-hexyl-phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | Deposit date: | 2014-02-13 | Release date: | 2014-04-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2995 Å) | Cite: | A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA. Acs Chem.Biol., 9, 2014
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7D0D
| S protein of SARS-CoV-2 in complex bound with P5A-3C12_2B | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of P5A-3C12, ... | Authors: | Yan, R.H, Wang, R.K, Ju, B, Yu, J.F, Zhang, Y.Y, Liu, N, Wang, H.W, Wang, X.Q, Zhang, L.Q, Zhou, Q. | Deposit date: | 2020-09-09 | Release date: | 2021-03-10 | Last modified: | 2021-05-19 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structural basis for bivalent binding and inhibition of SARS-CoV-2 infection by human potent neutralizing antibodies. Cell Res., 31, 2021
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7D0C
| S protein of SARS-CoV-2 in complex bound with P5A-3A1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of P5A-3A1, ... | Authors: | Yan, R.H, Wang, R.K, Yu, J.F, Zhang, Y.Y, Liu, N, Wang, H.W, Wang, X.Q, Zhang, L.Q, Zhou, Q. | Deposit date: | 2020-09-09 | Release date: | 2021-03-10 | Last modified: | 2021-05-19 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural basis for bivalent binding and inhibition of SARS-CoV-2 infection by human potent neutralizing antibodies. Cell Res., 31, 2021
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7D0B
| S protein of SARS-CoV-2 in complex bound with P5A-3C12_1B | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of P5A-3C12, ... | Authors: | Yan, R.H, Wang, R.K, Ju, B, Yu, J.F, Zhang, Y.Y, Liu, N, Wang, H.W, Wang, X.Q, Zhang, L.Q, Zhou, Q. | Deposit date: | 2020-09-09 | Release date: | 2021-03-10 | Last modified: | 2021-05-19 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Structural basis for bivalent binding and inhibition of SARS-CoV-2 infection by human potent neutralizing antibodies. Cell Res., 31, 2021
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5CPB
| The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and inhibition by ligand PT70 (TCU) | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | Deposit date: | 2015-07-21 | Release date: | 2015-08-19 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA. Biochemistry, 54, 2015
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5COQ
| The effect of valine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | Descriptor: | 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | Deposit date: | 2015-07-20 | Release date: | 2015-08-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA. Biochemistry, 54, 2015
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5CP8
| The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | Descriptor: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, ... | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | Deposit date: | 2015-07-21 | Release date: | 2015-08-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA. Biochemistry, 54, 2015
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7WJG
| Streptococcus mutans BusR transcriptional factor | Descriptor: | CITRIC ACID, Putative transcriptional regulator (GntR family) | Authors: | Li, X, Liu, N. | Deposit date: | 2022-01-06 | Release date: | 2023-01-11 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Structural study of transcriptional factor BusR To Be Published
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