3BIU
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![BU of 3biu by Molmil](/molmil-images/mine/3biu) | Human thrombin-in complex with UB-THR10 | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin, ... | 著者 | Gerlach, C, Smolinski, M, Steuber, H, Sotriffer, C.A, Heine, A, Hangauer, D.G, Klebe, G. | 登録日 | 2007-12-01 | 公開日 | 2007-12-25 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons Angew.Chem.Int.Ed.Engl., 46, 2007
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3BIV
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![BU of 3biv by Molmil](/molmil-images/mine/3biv) | Human thrombin-in complex with UB-THR11 | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin, ... | 著者 | Gerlach, C, Smolinski, M, Steuber, H, Sotriffer, C.A, Heine, A, Hangauer, D.G, Klebe, G. | 登録日 | 2007-12-01 | 公開日 | 2007-12-25 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons Angew.Chem.Int.Ed.Engl., 46, 2007
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2Y5A
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![BU of 2y5a by Molmil](/molmil-images/mine/2y5a) | Cytochrome c peroxidase (CCP) W191G bound to 3-aminopyridine | 分子名称: | 3-AMINOPYRIDINE, CYTOCHROME C PEROXIDASE, MITOCHONDRIAL, ... | 著者 | Cappel, D, Wahlstrom, R, Brenk, R, Sotriffer, C.A. | 登録日 | 2011-01-12 | 公開日 | 2011-10-12 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site. J.Chem.Inf.Model, 51, 2011
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2FZD
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![BU of 2fzd by Molmil](/molmil-images/mine/2fzd) | Human aldose reductase complexed with tolrestat at 1.08 A resolution. | 分子名称: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase | 著者 | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | 登録日 | 2006-02-09 | 公開日 | 2006-10-03 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions. J.Mol.Biol., 363, 2006
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2FZ8
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![BU of 2fz8 by Molmil](/molmil-images/mine/2fz8) | Human Aldose reductase complexed with inhibitor zopolrestat at 1.48 A(1 day soaking). | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase | 著者 | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | 登録日 | 2006-02-09 | 公開日 | 2006-10-03 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions. J.Mol.Biol., 363, 2006
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2FZB
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![BU of 2fzb by Molmil](/molmil-images/mine/2fzb) | Human Aldose Reductase complexed with four tolrestat molecules at 1.5 A resolution. | 分子名称: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase | 著者 | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | 登録日 | 2006-02-09 | 公開日 | 2006-10-03 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions. J.Mol.Biol., 363, 2006
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2FZ9
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![BU of 2fz9 by Molmil](/molmil-images/mine/2fz9) | Human Aldose Reductase complexed with inhibitor zopolrestat after six days soaking. | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase | 著者 | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | 登録日 | 2006-02-09 | 公開日 | 2006-10-03 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions. J.Mol.Biol., 363, 2006
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4D45
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![BU of 4d45 by Molmil](/molmil-images/mine/4d45) | Crystal structure of S. aureus FabI in complex with NADP and 5-bromo- 2-(4-chloro-2-hydroxyphenoxy)benzonitrile | 分子名称: | 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ... | 著者 | Tareilus, M, Schiebel, J, Chang, A, Tonge, P.J, Sotriffer, C.A, Kisker, C. | 登録日 | 2014-10-26 | 公開日 | 2015-03-04 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction. Biochemistry, 54, 2015
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4D43
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![BU of 4d43 by Molmil](/molmil-images/mine/4d43) | Crystal structure of S. aureus FabI in complex with NADP and 2-(2- chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], ... | 著者 | Schiebel, J, Chang, A, Tonge, P.J, Sotriffer, C.A, Kisker, C. | 登録日 | 2014-10-26 | 公開日 | 2015-03-04 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction. Biochemistry, 54, 2015
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4D44
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![BU of 4d44 by Molmil](/molmil-images/mine/4d44) | Crystal structure of S. aureus FabI in complex with NADP and 5-ethyl- 4-fluoro-2-((2-fluoropyridin-3-yl)oxy)phenol | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, 5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], ... | 著者 | Schiebel, J, Chang, A, Tonge, P.J, Sotriffer, C.A, Kisker, C. | 登録日 | 2014-10-26 | 公開日 | 2015-03-04 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction. Biochemistry, 54, 2015
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4D41
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![BU of 4d41 by Molmil](/molmil-images/mine/4d41) | Crystal structure of S. aureus FabI in complex with NADP and 5-hexyl- 2-(4-nitrophenoxy)phenol | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-HEXYL-2-(4-NITROPHENOXY)PHENOL, ... | 著者 | Schiebel, J, Chang, A, Tonge, P.J, Sotriffer, C.A, Kisker, C. | 登録日 | 2014-10-26 | 公開日 | 2015-03-04 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction. Biochemistry, 54, 2015
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4D46
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![BU of 4d46 by Molmil](/molmil-images/mine/4d46) | Crystal structure of E. coli FabI in complex with NAD and 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile | 分子名称: | 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | 著者 | Tareilus, M, Schiebel, J, Chang, A, Tonge, P.J, Sotriffer, C.A, Kisker, C. | 登録日 | 2014-10-26 | 公開日 | 2015-03-04 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction. Biochemistry, 54, 2015
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4D42
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![BU of 4d42 by Molmil](/molmil-images/mine/4d42) | Crystal structure of S. aureus FabI in complex with NADP and 4-fluoro- 5-hexyl-2-phenoxyphenol | 分子名称: | 4-fluoro-5-hexyl-2-phenoxyphenol, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ... | 著者 | Schiebel, J, Chang, A, Tonge, P.J, Sotriffer, C.A, Kisker, C. | 登録日 | 2014-10-26 | 公開日 | 2015-03-04 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | An ordered water channel in Staphylococcus aureus FabI: unraveling the mechanism of substrate recognition and reduction. Biochemistry, 54, 2015
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6YUR
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![BU of 6yur by Molmil](/molmil-images/mine/6yur) | Crystal structure of S. aureus FabI inhibited by SKTS1 | 分子名称: | 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol, Enoyl-[acyl-carrier-protein] reductase [NADPH], NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | 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. | 登録日 | 2020-04-27 | 公開日 | 2021-03-24 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | 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
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![BU of 6yuu by Molmil](/molmil-images/mine/6yuu) | Crystal structure of M. tuberculosis InhA inhibited by SKTS1 | 分子名称: | 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | 著者 | 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. | 登録日 | 2020-04-27 | 公開日 | 2021-03-24 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | 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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2DV0
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![BU of 2dv0 by Molmil](/molmil-images/mine/2dv0) | Human Aldose Reductase complexed with zopolrestat after 6 days soaking(6days_soaked_2) | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Heine, A, Klebe, G. | 登録日 | 2006-07-28 | 公開日 | 2006-10-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions J.Mol.Biol., 363, 2006
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2DUX
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![BU of 2dux by Molmil](/molmil-images/mine/2dux) | Crystal structure of human Aldose Reductase complexed with zopolrestat after 3 days soaking (3days_soaked_1) | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Heine, A, Klebe, G. | 登録日 | 2006-07-27 | 公開日 | 2006-10-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions J.Mol.Biol., 363, 2006
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2DUZ
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![BU of 2duz by Molmil](/molmil-images/mine/2duz) | Human Aldose Reductase complexed with inhibitor zopolrestat after 3 days soaking (3days_soaked_2) | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Heine, A, Klebe, G. | 登録日 | 2006-07-27 | 公開日 | 2006-10-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions J.Mol.Biol., 363, 2006
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2HV5
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![BU of 2hv5 by Molmil](/molmil-images/mine/2hv5) | Human Aldose Reductase complexed with inhibitor zopolrestat after three days soaking (3days_soaked_3) | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Heine, A, Klebe, G. | 登録日 | 2006-07-27 | 公開日 | 2006-10-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006
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2HVN
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![BU of 2hvn by Molmil](/molmil-images/mine/2hvn) | Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation after one day (1day_cocryst) | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Heine, A, Klebe, G. | 登録日 | 2006-07-29 | 公開日 | 2006-10-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006
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2HVO
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![BU of 2hvo by Molmil](/molmil-images/mine/2hvo) | Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation (10days_cocryst) | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Steuber, H, Heine, A, Klebe, G. | 登録日 | 2006-07-29 | 公開日 | 2006-10-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006
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3ZU2
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![BU of 3zu2 by Molmil](/molmil-images/mine/3zu2) | Structure of the enoyl-ACP reductase FabV from Yersinia pestis with the cofactor NADH (SIRAS) | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, PUTATIVE REDUCTASE YPO4104/Y4119/YP_4011, SODIUM ION | 著者 | Hirschbeck, M.W, Kuper, J, Kisker, C. | 登録日 | 2011-07-13 | 公開日 | 2012-01-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure of the Yersinia Pestis Fabv Enoyl-Acp Reductase and its Interaction with Two 2-Pyridone Inhibitors Structure, 20, 2012
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4BKU
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![BU of 4bku by Molmil](/molmil-images/mine/4bku) | Enoyl-ACP reductase FabI from Burkholderia pseudomallei with cofactor NADH and inhibitor PT155 | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | 著者 | Hirschbeck, M.W, Liu, N, Neckles, C, Tonge, P.J, Kisker, C. | 登録日 | 2013-04-29 | 公開日 | 2014-04-09 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.841 Å) | 主引用文献 | Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor. J.Biol.Chem., 289, 2014
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4BNH
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![BU of 4bnh by Molmil](/molmil-images/mine/4bnh) | Crystal structure of S. aureus FabI in complex with NADP and 5-hexyl- 2-phenoxyphenol | 分子名称: | 5-hexyl-2-phenoxyphenol, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ... | 著者 | Schiebel, J, Chang, A, Bommineni, G.R, Tonge, P.J, Kisker, C. | 登録日 | 2013-05-15 | 公開日 | 2013-06-05 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex. Biochemistry, 52, 2013
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4BNL
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![BU of 4bnl by Molmil](/molmil-images/mine/4bnl) | Crystal structure of S. aureus FabI in complex with NADP and 2- phenoxy-5-(2-propenyl)phenol | 分子名称: | 2-PHENOXY-5-(2-PROPENYL)PHENOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ... | 著者 | Schiebel, J, Chang, A, Bommineni, G.R, Tonge, P.J, Kisker, C.F. | 登録日 | 2013-05-15 | 公開日 | 2013-06-05 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex. Biochemistry, 52, 2013
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