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4CV1
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BU of 4cv1 by Molmil
Crystal structure of S. aureus FabI in complex with NADPH and CG400549
Descriptor: 1,2-ETHANEDIOL, 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one, CHLORIDE ION, ...
Authors:Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C.
Deposit date:2014-03-22
Release date:2014-04-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor.
J.Biol.Chem., 289, 2014
4D45
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BU of 4d45 by Molmil
Crystal structure of S. aureus FabI in complex with NADP and 5-bromo- 2-(4-chloro-2-hydroxyphenoxy)benzonitrile
Descriptor: 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ...
Authors:Tareilus, M, Schiebel, J, Chang, A, Tonge, P.J, Sotriffer, C.A, Kisker, C.
Deposit date:2014-10-26
Release date:2015-03-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction.
Biochemistry, 54, 2015
4CV0
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BU of 4cv0 by Molmil
Crystal structure of S. aureus FabI in complex with NADPH and CG400549 (small unit cell)
Descriptor: 1,2-ETHANEDIOL, 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], ...
Authors:Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C.
Deposit date:2014-03-22
Release date:2014-04-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor.
J.Biol.Chem., 289, 2014
4CV3
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BU of 4cv3 by Molmil
Crystal structure of E. coli FabI in complex with NADH and PT166
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-hexyl-1-methyl-5-(2-methylphenoxy)pyridin-4(1H)-one, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH]
Authors:Eltschkner, S, Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C.
Deposit date:2014-03-22
Release date:2014-04-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor.
J.Biol.Chem., 289, 2014
4D46
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BU of 4d46 by Molmil
Crystal structure of E. coli FabI in complex with NAD and 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile
Descriptor: 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Tareilus, M, Schiebel, J, Chang, A, Tonge, P.J, Sotriffer, C.A, Kisker, C.
Deposit date:2014-10-26
Release date:2015-03-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction.
Biochemistry, 54, 2015
4D41
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BU of 4d41 by Molmil
Crystal structure of S. aureus FabI in complex with NADP and 5-hexyl- 2-(4-nitrophenoxy)phenol
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-HEXYL-2-(4-NITROPHENOXY)PHENOL, ...
Authors:Schiebel, J, Chang, A, Tonge, P.J, Sotriffer, C.A, Kisker, C.
Deposit date:2014-10-26
Release date:2015-03-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction.
Biochemistry, 54, 2015
6NJ0
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BU of 6nj0 by Molmil
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
5IFL
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BU of 5ifl by Molmil
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
5I8W
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BU of 5i8w by Molmil
Crystal structure of B. pseudomallei FabI in complex with NAD and PT401
Descriptor: 4-fluoro-5-hexyl-2-(2-methylphenoxy)phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C.
Deposit date:2016-02-19
Release date:2017-02-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.629 Å)
Cite:Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
5I7S
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BU of 5i7s by Molmil
Crystal structure of B. pseudomallei FabI in complex with NAD and PT01
Descriptor: 5-ETHYL-2-PHENOXYPHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C.
Deposit date:2016-02-18
Release date:2017-02-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.595 Å)
Cite:Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
5I7E
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BU of 5i7e by Molmil
Crystal structure of B. pseudomallei FabI in apo form
Descriptor: Enoyl-[acyl-carrier-protein] reductase [NADH]
Authors:Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C.
Deposit date:2016-02-17
Release date:2017-02-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
5I9M
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BU of 5i9m by Molmil
Crystal structure of B. pseudomallei FabI in complex with NAD and PT408
Descriptor: 5-ethyl-4-fluoro-2-[(2-methylpyridin-3-yl)oxy]phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C.
Deposit date:2016-02-20
Release date:2017-02-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
5I7V
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BU of 5i7v by Molmil
Crystal structure of B. pseudomallei FabI in complex with NAD and PT02
Descriptor: 2-phenoxy-5-propyl-phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C.
Deposit date:2016-02-18
Release date:2017-02-22
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
5I9L
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BU of 5i9l by Molmil
Crystal structure of B. pseudomallei FabI in complex with NAD and PT404
Descriptor: 2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol, Enoyl-[acyl-carrier-protein] reductase [NADH], GLYCEROL, ...
Authors:Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C.
Deposit date:2016-02-20
Release date:2017-02-22
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
5I7F
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BU of 5i7f by Molmil
Crystal structure of B. pseudomallei FabI in complex with NAD and PT405
Descriptor: 5-ethyl-4-fluoro-2-(2-fluorophenoxy)phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Eltschkner, S, Tonge, P.J, Kisker, C.
Deposit date:2016-02-17
Release date:2017-02-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
5I9N
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BU of 5i9n by Molmil
Crystal structure of B. pseudomallei FabI in complex with NAD and PT412
Descriptor: 5-ethyl-4-fluoro-2-(2-nitrophenoxy)phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C.
Deposit date:2016-02-20
Release date:2017-02-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.512 Å)
Cite:Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
5I8Z
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BU of 5i8z by Molmil
Crystal structure of B. pseudomallei FabI in complex with NAD and PT12
Descriptor: 5-HEXYL-2-(4-NITROPHENOXY)PHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C.
Deposit date:2016-02-19
Release date:2017-02-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.623 Å)
Cite:Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
6YUR
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BU of 6yur by Molmil
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
6YUU
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BU of 6yuu by Molmil
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
4OHU
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BU of 4ohu by Molmil
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
4OIM
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BU of 4oim by Molmil
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
2EUA
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BU of 2eua by Molmil
Structure and Mechanism of MenF, the Menaquinone-Specific Isochorismate Synthase from Escherichia Coli
Descriptor: D(-)-TARTARIC ACID, Menaquinone-specific isochorismate synthase
Authors:Kolappan, S, Kisker, C, Zwahlen, J, Zhou, R, Tonge, P.J.
Deposit date:2005-10-28
Release date:2006-12-05
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Lysine 190 is the catalytic base in MenF, the menaquinone-specific isochorismate synthase from Escherichia coli: implications for an enzyme family.
Biochemistry, 46, 2007
2FHS
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BU of 2fhs by Molmil
Structure of Acyl Carrier Protein Bound to FabI, the Enoyl Reductase from Escherichia Coli
Descriptor: Acyl carrier protein, enoyl-[acyl-carrier-protein] reductase, NADH-dependent
Authors:Kolappan, S, Novichenok, P, Rafi, S, Simmerling, C, Tonge, P.J, Kisker, C.
Deposit date:2005-12-27
Release date:2006-10-17
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure of Acyl Carrier Protein Bound to FabI, the FASII Enoyl Reductase from Escherichia coli.
J.Biol.Chem., 281, 2006
2I6Y
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BU of 2i6y by Molmil
Structure and Mechanism of Mycobacterium tuberculosis Salicylate Synthase, MbtI
Descriptor: Anthranilate synthase component I, putative
Authors:Zwahlen, J, Subramaniapillai, K, Zhou, R, Kisker, C, Tonge, P.J.
Deposit date:2006-08-29
Release date:2007-06-19
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure and mechanism of MbtI, the salicylate synthase from Mycobacterium tuberculosis
Biochemistry, 46, 2007
2JJY
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BU of 2jjy by Molmil
Crystal structure of Francisella tularensis enoyl reductase (ftFabI) with bound NAD
Descriptor: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Luckner, S.R, Lu, H, Truglio, J.J, Tonge, P.J, Kisker, C.
Deposit date:2008-04-25
Release date:2009-02-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Slow-Onset Inhibition of the Fabi Enoyl Reductase from Francisella Tularensis: Residence Time and in Vivo Activity
Acs Chem.Biol., 4, 2009

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