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PDB: 15 results

3BIU
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BU of 3biu by Molmil
Human thrombin-in complex with UB-THR10
Descriptor: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin, ...
Authors:Gerlach, C, Smolinski, M, Steuber, H, Sotriffer, C.A, Heine, A, Hangauer, D.G, Klebe, G.
Deposit date:2007-12-01
Release date:2007-12-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite: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
3BIV
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Human thrombin-in complex with UB-THR11
Descriptor: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin, ...
Authors:Gerlach, C, Smolinski, M, Steuber, H, Sotriffer, C.A, Heine, A, Hangauer, D.G, Klebe, G.
Deposit date:2007-12-01
Release date:2007-12-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite: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
2FZ8
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Human Aldose reductase complexed with inhibitor zopolrestat at 1.48 A(1 day soaking).
Descriptor: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
Authors:Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G.
Deposit date:2006-02-09
Release date:2006-10-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.48 Å)
Cite: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
2FZB
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Human Aldose Reductase complexed with four tolrestat molecules at 1.5 A resolution.
Descriptor: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase
Authors:Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G.
Deposit date:2006-02-09
Release date:2006-10-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite: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
2FZD
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BU of 2fzd by Molmil
Human aldose reductase complexed with tolrestat at 1.08 A resolution.
Descriptor: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase
Authors:Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G.
Deposit date:2006-02-09
Release date:2006-10-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.08 Å)
Cite: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
2FZ9
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BU of 2fz9 by Molmil
Human Aldose Reductase complexed with inhibitor zopolrestat after six days soaking.
Descriptor: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
Authors:Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G.
Deposit date:2006-02-09
Release date:2006-10-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite: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
2Y5A
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BU of 2y5a by Molmil
Cytochrome c peroxidase (CCP) W191G bound to 3-aminopyridine
Descriptor: 3-AMINOPYRIDINE, CYTOCHROME C PEROXIDASE, MITOCHONDRIAL, ...
Authors:Cappel, D, Wahlstrom, R, Brenk, R, Sotriffer, C.A.
Deposit date:2011-01-12
Release date:2011-10-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site.
J.Chem.Inf.Model, 51, 2011
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
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
4D42
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BU of 4d42 by Molmil
Crystal structure of S. aureus FabI in complex with NADP and 4-fluoro- 5-hexyl-2-phenoxyphenol
Descriptor: 4-fluoro-5-hexyl-2-phenoxyphenol, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ...
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 (2.02 Å)
Cite:An ordered water channel in Staphylococcus aureus FabI: unraveling the mechanism of substrate recognition and reduction.
Biochemistry, 54, 2015
4D44
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BU of 4d44 by Molmil
Crystal structure of S. aureus FabI in complex with NADP and 5-ethyl- 4-fluoro-2-((2-fluoropyridin-3-yl)oxy)phenol
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, 5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], ...
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 (1.8 Å)
Cite:An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction.
Biochemistry, 54, 2015
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
4D43
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BU of 4d43 by Molmil
Crystal structure of S. aureus FabI in complex with NADP and 2-(2- chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, 2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], ...
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 (2.15 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

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