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7PE0
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BU of 7pe0 by Molmil
Crystal structure of IpgC in complex with J52
分子名称: 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-08-09
公開日2022-08-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structure of IpgC in complex with J52
To be published
2DUX
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BU of 2dux by Molmil
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
7P42
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BU of 7p42 by Molmil
Crystal structure of IpgC in complex with a follow-up compound based on J2
分子名称: 2-(4,6-dimethylpyrimidin-2-yl)-3H-isoindol-1-imine, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-07-09
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structure of IpgC in complex with a follow-up compound based on J2
To be published
2DUZ
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BU of 2duz by Molmil
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
2FZ9
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BU of 2fz9 by Molmil
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
2FZD
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BU of 2fzd by Molmil
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
7PEF
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BU of 7pef by Molmil
Crystal structure of IpgC in complex with DMSO
分子名称: CHLORIDE ION, Chaperone protein IpgC, DIMETHYL SULFOXIDE, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-08-10
公開日2022-08-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Crystal structure of IpgC in complex with DMSO
To be published
2FZB
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BU of 2fzb by Molmil
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
2FZ8
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BU of 2fz8 by Molmil
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
2HV5
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BU of 2hv5 by Molmil
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
2HVN
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BU of 2hvn by Molmil
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
2HVO
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BU of 2hvo by Molmil
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
8B2U
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BU of 8b2u by Molmil
Crystal structure of SUDV VP40 in complex with salicylic acid
分子名称: 2-HYDROXYBENZOIC ACID, Matrix protein VP40
著者Werner, A.-D, Krapoth, N, Norris, M.J, Heine, A, Klebe, G, Ollmann Saphire, E, Becker, S.
登録日2022-09-14
公開日2023-09-27
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Development of a Crystallographic Screening to Identify Sudan Virus VP40 Ligands.
Acs Omega, 9, 2024
8B3N
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BU of 8b3n by Molmil
Human Aldose Reductase Mutant A299G/L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
分子名称: 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ...
著者Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-09-16
公開日2023-09-27
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献Human Aldose Reductase Mutant A299G/L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
8B1S
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BU of 8b1s by Molmil
co-crystal of SUDV VP40 with salicylic acid
分子名称: 2-HYDROXYBENZOIC ACID, Matrix protein VP40
著者Werner, A.-D, Krapoth, N, Norris, M.J, Heine, A, Klebe, G, Ollmann Saphire, E, Becker, S.
登録日2022-09-12
公開日2023-09-27
最終更新日2024-08-14
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Development of a Crystallographic Screening to Identify Sudan Virus VP40 Ligands.
Acs Omega, 9, 2024
8B34
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BU of 8b34 by Molmil
Structure of Human Aldose Reductase Mutant A299G with a Citrate Molecule Bound in the Anion Binding Pocket
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-09-15
公開日2023-09-27
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献Structure of Human Aldose Reductase Mutant A299G with a Citrate Molecule Bound in the Anion Binding Pocket
To Be Published
8B3R
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BU of 8b3r by Molmil
Human Aldose Reductase Mutant A299G/L300G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-09-16
公開日2023-09-27
実験手法X-RAY DIFFRACTION (0.96 Å)
主引用文献Human Aldose Reductase Mutant A299G/L300G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
8B66
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BU of 8b66 by Molmil
Human Aldose Reductase Mutant A299G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
分子名称: 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ...
著者Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-09-26
公開日2023-10-11
実験手法X-RAY DIFFRACTION (0.95 Å)
主引用文献Human Aldose Reductase Mutant A299G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
8BJL
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BU of 8bjl by Molmil
Human Aldose Reductase in Complex with a Ligand with a Fluoro-Indol-Acetic-Acid Structure (Schl44172)
分子名称: 2-(6-fluoranylindol-1-yl)ethanoic acid, CITRIC ACID, DI(HYDROXYETHYL)ETHER, ...
著者Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-11-04
公開日2023-11-15
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献Human Aldose Reductase in Complex with a Ligand with a Fluoro-Indol-Acetic-Acid Structure (Schl44172)
To Be Published
7NHW
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BU of 7nhw by Molmil
Crystal structure of a shortened IpgC variant in complex with chlorzoxazone
分子名称: CHLORIDE ION, CHLORZOXAZONE, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-02-11
公開日2022-03-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with chlorzoxazone
To be published
7NL8
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BU of 7nl8 by Molmil
Crystal structure of a shortened IpgC variant in complex with 3-methylbenzohydrazide
分子名称: 3-methylbenzohydrazide, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-02-22
公開日2022-03-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with 3-methylbenzohydrazide
To be published
7NRG
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BU of 7nrg by Molmil
Crystal structure of a shortened IpgC variant in complex with (1R)-2-amino-1-(4-fluorophenyl)ethanol
分子名称: (1R)-2-amino-1-(4-fluorophenyl)ethanol, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-03-03
公開日2022-03-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with (1R)-2-amino-1-(4-fluorophenyl)ethanol
To Be Published
7O04
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BU of 7o04 by Molmil
Crystal structure of a shortened IpgC variant in complex with [(2-chloro-5-nitrophenyl)methyl](methyl)amine
分子名称: 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-03-25
公開日2022-04-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with [(2-chloro-5-nitrophenyl)methyl](methyl)amine
To be published
7O6S
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BU of 7o6s by Molmil
Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine
分子名称: CHLORIDE ION, Chaperone protein IpgC, DI(HYDROXYETHYL)ETHER, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-04-12
公開日2022-04-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine
To be published
3EOU
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BU of 3eou by Molmil
tRNA-guanine transglycosylase in complex with 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ritschel, T, Heine, A, Klebe, G.
登録日2008-09-29
公開日2009-09-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009

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件を2025-07-09に公開中

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