5CPF
 
 | | Compensation of the effect of isoleucine to alanine mutation by designed inhibition in the InhA enzyme | | Descriptor: | 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Li, H.-J, Lai, C.-T, Pan, P, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | | Deposit date: | 2015-07-21 | | Release date: | 2015-08-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.409 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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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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5UGS
 | | Crystal structure of M. tuberculosis InhA inhibited by PT501 | | Descriptor: | 5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | | Deposit date: | 2017-01-10 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
J. Am. Chem. Soc., 139, 2017
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5UGU
 | | Crystal structure of M. tuberculosis InhA inhibited by PT506 | | Descriptor: | 2-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | | Deposit date: | 2017-01-10 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
J. Am. Chem. Soc., 139, 2017
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5UGT
 | | Crystal structure of M. tuberculosis InhA inhibited by PT504 | | Descriptor: | 2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | | Deposit date: | 2017-01-10 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
J. Am. Chem. Soc., 139, 2017
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7JS8
 | | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22) | | Descriptor: | (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2020-08-14 | | Release date: | 2021-08-11 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.634 Å) | | Cite: | Discovery of Ethyl Ketone-Based Highly Selective HDACs 1, 2, 3 Inhibitors for HIV Latency Reactivation with Minimum Cellular Potency Serum Shift and Reduced hERG Activity.
J.Med.Chem., 64, 2021
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8XVF
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4OHU
 | | Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92 | | Descriptor: | 2-(2-bromophenoxy)-5-hexylphenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Yu, W, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | | Deposit date: | 2014-01-18 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.598 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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7MOY
 | | Structure of HDAC2 in complex with an inhibitor (compound 19) | | Descriptor: | (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7MOT
 | | Structure of HDAC2 in complex with an inhibitor (compound 9) | | Descriptor: | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7MOS
 | | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 4) | | Descriptor: | (3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.704 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7MOX
 | | Structure of HDAC2 in complex with an inhibitor (compound 14) | | Descriptor: | (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7MOZ
 | | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 25) | | Descriptor: | (1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name), CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.543 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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8CBL
 | | Structure of human mitochondrial RNase Z in complex with mitochondrial pre-tRNA-His(0,Ser) | | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase type-2, Mitochondrial Precursor tRNA-His(0,Ser), NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | MEYNIER, V, HARDWICK, S, CATALA, M, ROSKE, J, OERUM, S, CHIRGADZE, D, BARRAUD, P, YU, W, LUISI, B, TISNE, C. | | Deposit date: | 2023-01-25 | | Release date: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.79 Å) | | Cite: | Structural basis for human mitochondrial tRNA maturation.
Nat Commun, 15, 2024
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