7N64
 
 | | SARS-CoV-2 Spike (2P) in complex with G32R7 Fab (RBD and NTD local reconstruction) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, G32R7 Fab heavy chain, ... | | Authors: | Windsor, I.W, Jenni, S, Tong, P, Gautam, A.K, Wesemann, D.R, Harrison, S.C. | | Deposit date: | 2021-06-07 | | Release date: | 2021-08-04 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Memory B cell repertoire for recognition of evolving SARS-CoV-2 spike.
Biorxiv, 2021
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7N62
 | | SARS-CoV-2 Spike (2P) in complex with C12C9 Fab (NTD local reconstruction) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C12C9 Fab heavy chain, C12C9 Fab light chain, ... | | Authors: | Windsor, I.W, Jenni, S, Bajic, G, Tong, P, Gautam, A.K, Wesemann, D.R, Harrison, S.C. | | Deposit date: | 2021-06-07 | | Release date: | 2021-08-04 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Memory B cell repertoire for recognition of evolving SARS-CoV-2 spike.
Biorxiv, 2021
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7SWO
 | | C98C7 Fab in complex with SARS-CoV-2 Spike 6P (RBD local reconstruction) | | Descriptor: | C98C7 Fab heavy chain, C98C7 Fab light chain, Spike protein S1 | | Authors: | Windsor, I.W, Tong, P, Wesemann, D.R, Harrison, S.C. | | Deposit date: | 2021-11-20 | | Release date: | 2022-04-27 | | Last modified: | 2022-11-09 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Antibodies induced by an ancestral SARS-CoV-2 strain that cross-neutralize variants from Alpha to Omicron BA.1.
Sci Immunol, 7, 2022
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7SWP
 | | G32Q4 Fab in complex with SARS-CoV-2 Spike 6P (RBD local reconstruction) | | Descriptor: | G32Q4 Fab heavy chain, G32Q4 Fab light chain, Spike protein S1 | | Authors: | Windsor, I.W, Tong, P, Wesemann, D.R, Harrison, S.C. | | Deposit date: | 2021-11-20 | | Release date: | 2022-04-27 | | Last modified: | 2022-11-09 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Antibodies induced by an ancestral SARS-CoV-2 strain that cross-neutralize variants from Alpha to Omicron BA.1.
Sci Immunol, 7, 2022
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7SWN
 | | G32A4 Fab in complex with SARS-CoV-2 Spike 6P (RBD local reconstruction) | | Descriptor: | G32A4 Fab heavy chain, G32A4 Fab light chain, Spike protein S1 | | Authors: | Windsor, I.W, Tong, P, Wesemann, D.R, Harrison, S.C. | | Deposit date: | 2021-11-20 | | Release date: | 2022-04-27 | | Last modified: | 2022-11-09 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Antibodies induced by an ancestral SARS-CoV-2 strain that cross-neutralize variants from Alpha to Omicron BA.1.
Sci Immunol, 7, 2022
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4OIM
 | | Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate | | Descriptor: | 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL, ACETATE ION, 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: | 2014-01-20 | | Release date: | 2014-04-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.848 Å) | | Cite: | Time-Dependent Diaryl Ether Inhibitors of InhA: Structure-Activity Relationship Studies of Enzyme Inhibition, Antibacterial Activity, and in vivo Efficacy.
Chemmedchem, 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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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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1MJ3
 | | Crystal Structure Analysis of rat enoyl-CoA hydratase in complex with hexadienoyl-CoA | | Descriptor: | ENOYL-COA HYDRATASE, MITOCHONDRIAL, HEXANOYL-COENZYME A | | Authors: | Bell, A.F, Feng, Y, Hofstein, H.A, Parikh, S, Wu, J, Rudolph, M.J, Kisker, C, Tonge, P.J. | | Deposit date: | 2002-08-26 | | Release date: | 2002-09-24 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Stereoselectivity of Enoyl-CoA Hydratase Results from Preferential Activation of
One of Two Bound Substrate Conformers
Chem.Biol., 9, 2002
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6YUR
 | | Crystal structure of S. aureus FabI inhibited by SKTS1 | | Descriptor: | 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol, Enoyl-[acyl-carrier-protein] reductase [NADPH], NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Weinrich, J.D, Eltschkner, S, Schiebel, J, Kehrein, J, Le, T.A, Davoodi, S, Merget, B, Tonge, P.J, Engels, B, Sotriffer, C.A, Kisker, C. | | Deposit date: | 2020-04-27 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure.
Acs Infect Dis., 7, 2021
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6YUU
 | | Crystal structure of M. tuberculosis InhA inhibited by SKTS1 | | Descriptor: | 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Eltschkner, S, Schiebel, J, Kehrein, J, Le, T.A, Davoodi, S, Merget, B, Weinrich, J.D, Tonge, P.J, Engels, B, Sotriffer, C.A, Kisker, C. | | Deposit date: | 2020-04-27 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure.
Acs Infect Dis., 7, 2021
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5MTR
 | | Crystal structure of M. tuberculosis InhA inhibited by PT512 | | Descriptor: | 2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile, 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 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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5MTQ
 | | Crystal structure of M. tuberculosis InhA inhibited by PT511 | | Descriptor: | 2-[4-[(4-cyclohexyl-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 (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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5MTP
 | | Crystal structure of M. tuberculosis InhA inhibited by PT514 | | Descriptor: | 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]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 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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5IFL
 | | Crystal structure of B. pseudomallei FabI in complex with NAD and triclosan | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN | | Authors: | Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C. | | Deposit date: | 2016-02-26 | | Release date: | 2017-03-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
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6NJ0
 | | Wild-type E. coli MenE with bound m phenylether-linked analogue of OSB-AMS | | Descriptor: | 2-succinylbenzoate--CoA ligase, 5'-O-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine | | Authors: | Si, Y, Yin, Y, French, J.B, Tonge, P.J. | | Deposit date: | 2019-01-02 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Non-Acyl Sulfamate Inhibitors of the Adenylate-Forming Enzyme MenE.
Biochemistry, 58, 2019
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5I7F
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3ZU5
 | | Structure of the enoyl-ACP reductase FabV from Yersinia pestis with the cofactor NADH and the 2-pyridone inhibitor PT173 | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one, PUTATIVE REDUCTASE YPO4104/Y4119/YP_4011, ... | | Authors: | Hirschbeck, M.W, Kuper, J, Tonge, P.J, Kisker, C. | | Deposit date: | 2011-07-13 | | Release date: | 2012-01-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the Yersinia Pestis Fabv Enoyl-Acp Reductase and its Interaction with Two 2-Pyridone Inhibitors
Structure, 20, 2012
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3ZU4
 | | Structure of the enoyl-ACP reductase FabV from Yersinia pestis with the cofactor NADH and the 2-pyridone inhibitor PT172 | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1-(2-CHLOROBENZYL)-4-HEXYLPYRIDIN-2(1H)-ONE, PUTATIVE REDUCTASE YPO4104/Y4119/YP_4011, ... | | Authors: | Hirschbeck, M.W, Kuper, J, Tonge, P.J, Kisker, C. | | Deposit date: | 2011-07-13 | | Release date: | 2012-01-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structure of the Yersinia Pestis Fabv Enoyl-Acp Reductase and its Interaction with Two 2-Pyridone Inhibitors
Structure, 20, 2012
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4ALI
 | | Crystal structure of S. aureus FabI in complex with NADP and triclosan (P1) | | Descriptor: | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Schiebel, J, Chang, A, Tonge, P.J, Kisker, C. | | Deposit date: | 2012-03-04 | | Release date: | 2012-05-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality
Structure, 20, 2012
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4ALK
 | | Crystal structure of S. aureus FabI in complex with NADP and 5-ethyl- 2-phenoxyphenol | | Descriptor: | 5-ETHYL-2-PHENOXYPHENOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ... | | Authors: | Schiebel, J, Chang, A, Tonge, P.J, Kisker, C. | | Deposit date: | 2012-03-04 | | Release date: | 2012-05-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality
Structure, 20, 2012
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4ALJ
 | | Crystal structure of S. aureus FabI in complex with NADP and 5-chloro- 2-phenoxyphenol | | Descriptor: | 5-CHLORO-2-PHENOXYPHENOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ... | | Authors: | Schiebel, J, Chang, A, Tonge, P.J, Kisker, C. | | Deposit date: | 2012-03-04 | | Release date: | 2012-05-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality
Structure, 20, 2012
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4ALL
 | | Crystal structure of S. aureus FabI in complex with NADP and triclosan (P212121) | | Descriptor: | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TRICLOSAN | | Authors: | Schiebel, J, Chang, A, Tonge, P.J, Kisker, C. | | Deposit date: | 2012-03-04 | | Release date: | 2012-05-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality
Structure, 20, 2012
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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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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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