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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2NVD
 | | Human Aldose Reductase complexed with novel naphtho[1,2-d]isothiazole acetic acid derivative (2) | | 分子名称: | 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Steuber, H, Heine, A, Klebe, G. | | 登録日 | 2006-11-12 | | 公開日 | 2007-04-24 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Evidence for a novel binding site conformer of aldose reductase in ligand-bound state
J.Mol.Biol., 369, 2007
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2NVC
 | | Human Aldose Reductase complexed with novel naphtho[1,2-d]isothiazole acetic acid derivative (3) | | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID | | 著者 | Steuber, H, Heine, A, Klebe, G. | | 登録日 | 2006-11-12 | | 公開日 | 2007-04-24 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Evidence for a novel binding site conformer of aldose reductase in ligand-bound state
J.Mol.Biol., 369, 2007
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2PD5
 | | Human aldose reductase mutant V47I complexed with zopolrestat | | 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 | 2007-03-31 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDC
 | | Human aldose reductase mutant F121P complexed with IDD393. | | 分子名称: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Steuber, H, Heine, A, Klebe, G. | | 登録日 | 2007-03-31 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDK
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2PDG
 | | Human aldose reductase with uracil-type inhibitor at 1.42A. | | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID | | 著者 | Steuber, H, Heine, A, Klebe, G. | | 登録日 | 2007-03-31 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDJ
 | | Human aldose reductase mutant L300A complexed with IDD393. | | 分子名称: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Steuber, H, Heine, A, Klebe, G. | | 登録日 | 2007-04-01 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDW
 | | Human aldose reductase mutant C303D complexed with fidarestat. | | 分子名称: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Steuber, H, Heine, A, Klebe, G. | | 登録日 | 2007-04-01 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDQ
 | | Human aldose reductase mutant C303D complexed with uracil-type inhibitor. | | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID | | 著者 | Steuber, H, Heine, A, Klebe, G. | | 登録日 | 2007-04-01 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDM
 | | Human aldose reductase mutant S302R complexed with zopolrestat. | | 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 | 2007-04-01 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDN
 | | Human aldose reductase mutant S302R complexed with uracil-type inhibitor. | | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID | | 著者 | Steuber, H, Heine, A, Klebe, G. | | 登録日 | 2007-04-01 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDH
 | | Human aldose reductase mutant L300P complexed with uracil-type inhibitor at 1.45 A. | | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID | | 著者 | Steuber, H, Heine, A, Klebe, G. | | 登録日 | 2007-03-31 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDU
 | | Human aldose reductase mutant C303D complexed with IDD393. | | 分子名称: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Steuber, H, Heine, A, Klebe, G. | | 登録日 | 2007-04-01 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDI
 | | Human aldose reductase mutant L300A complexed with zopolrestat at 1.55 A. | | 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 | 2007-04-01 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDY
 | | Human aldose reductase double mutant S302R-C303D complexed with fidarestat. | | 分子名称: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Steuber, H, Heine, A, Klebe, G. | | 登録日 | 2007-04-01 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PD9
 | | Human aldose reductase mutant V47I complexed with fidarestat. | | 分子名称: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Steuber, H, Heine, A, Klebe, G. | | 登録日 | 2007-03-31 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDF
 | | Human aldose reductase mutant L300P complexed with zopolrestat. | | 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 | 2007-03-31 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDX
 | | Human aldose reductase double mutant S302R-C303D complexed with zopolrestat. | | 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 | 2007-04-01 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDB
 | | Human aldose reductase mutant F121P complexed with zopolrestat. | | 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 | 2007-03-31 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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2PDL
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2PDP
 | | Human aldose reductase mutant S302R complexed with IDD 393. | | 分子名称: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Steuber, H, Heine, A, Klebe, G. | | 登録日 | 2007-04-01 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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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
 | | 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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4NAG
 | | Xanthomonins I III are a New Class of Lasso Peptides Featuringa Seven-Membered Macrolactam Ring | | 分子名称: | HEXANE-1,6-DIOL, Xanthomonin I | | 著者 | Hegemann, J.D, Zimmermann, M, Zhu, S, Steuber, H, Harms, K, Xie, X, Marahiel, M.A. | | 登録日 | 2013-10-22 | | 公開日 | 2014-04-30 | | 最終更新日 | 2014-05-21 | | 実験手法 | X-RAY DIFFRACTION (0.81 Å) | | 主引用文献 | Xanthomonins I-III: A New Class of Lasso Peptides with a Seven-Residue Macrolactam Ring.
Angew.Chem.Int.Ed.Engl., 53, 2014
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