6TUC
 
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6TUF
 | | Human Aldose Reductase in complex with ALR43 | | 分子名称: | 2-[5-fluoranyl-2-[[3-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]methylcarbamoyl]phenoxy]ethanoic acid, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Sandner, A, Heine, A, Klebe, G. | | 登録日 | 2020-01-07 | | 公開日 | 2021-01-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Human Aldose Reductase in complex with SAR25
To Be Published
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4D91
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4D9W
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5HCO
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5IS4
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5ISK
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5ISJ
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5HCT
 | | Endothiapepsin in complex with biacylhydrazone | | 分子名称: | 1,2-ETHANEDIOL, 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name), ACETATE ION, ... | | 著者 | Radeva, N, Heine, A, Klebe, G. | | 登録日 | 2016-01-04 | | 公開日 | 2016-07-20 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | | 主引用文献 | Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design Facilitated by Dynamic Combinatorial Chemistry.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5J25
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4H57
 | | Thermolysin inhibition | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Englert, L, Biela, A, Heine, A, Klebe, G. | | 登録日 | 2012-09-18 | | 公開日 | 2012-10-03 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Dissecting the hydrophobic effect on the molecular level: the role of water, enthalpy, and entropy in ligand binding to thermolysin.
Angew.Chem.Int.Ed.Engl., 52, 2013
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4YXI
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (2). | | 分子名称: | 4-methylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | 著者 | Rechlin, C, Heine, A, Klebe, G. | | 登録日 | 2015-03-23 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (0.96 Å) | | 主引用文献 | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
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4YXU
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (4). | | 分子名称: | 4-propylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | 著者 | Rechlin, C, Heine, A, Klebe, G. | | 登録日 | 2015-03-23 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | | 主引用文献 | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
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4YXO
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (3). | | 分子名称: | 4-ethylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | 著者 | Rechlin, C, Heine, A, Klebe, G. | | 登録日 | 2015-03-23 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.06 Å) | | 主引用文献 | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
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1EFZ
 | | MUTAGENESIS AND CRYSTALLOGRAPHIC STUDIES OF ZYMOMONAS MOBILIS TRNA-GUANINE TRANSGLYCOSYLASE TO ELUCIDATE THE ROLE OF SERINE 103 FOR ENZYMATIC ACTIVITY | | 分子名称: | 7-DEAZA-7-AMINOMETHYL-GUANINE, TRNA-GUANINE TRANSGLYCOSYLASE, ZINC ION | | 著者 | Gradler, U, Ficner, R, Garcia, G.A, Stubbs, M.T, Klebe, G, Reuter, K. | | 登録日 | 2000-02-11 | | 公開日 | 2000-03-01 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Mutagenesis and crystallographic studies of Zymomonas mobilis tRNA-guanine transglycosylase to elucidate the role of serine 103 for enzymatic activity.
FEBS Lett., 454, 1999
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4N5P
 | | Thermolysin in complex with UBTLN20 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | | 登録日 | 2013-10-10 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
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4MXJ
 | | Thermolysin in complex with UBTLN35 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | | 登録日 | 2013-09-26 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.349 Å) | | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
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4N4E
 | | Thermolysin in complex with UBTLN58 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | | 登録日 | 2013-10-08 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
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4MTW
 | | Thermolysin in complex with UBTLN36 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | | 登録日 | 2013-09-20 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
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4MWP
 | | Thermolysin in complex with UBTLN46 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | | 登録日 | 2013-09-25 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
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4NKC
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4YYT
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (5). | | 分子名称: | 4-(2-hydroxyethyl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | 著者 | Rechlin, C, Heine, A, Klebe, G. | | 登録日 | 2015-03-24 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
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4N66
 | | Thermolysin in complex with UBTLN37 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | | 登録日 | 2013-10-11 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
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4OI5
 | | Glycerol-free structure of thermolysin in complex with ubtln58 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-dimethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid, ... | | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | | 登録日 | 2014-01-18 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 9, 2014
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1FJH
 | | THE CRYSTAL STRUCTURE OF 3-ALPHA-HYDROXYSTEROID DEHYDROGENASE FROM COMAMONAS TESTOSTERONI, A MEMBER OF THE SHORT CHAIN DEHYDROGENASE/REDUCTASE FAMILY | | 分子名称: | 3ALPHA-HYDROXYSTEROID DEHYDROGENASE/CARBONYL REDUCTASE | | 著者 | Grimm, C, Ficner, R, Maser, E, Klebe, G, Reuter, K. | | 登録日 | 2000-08-08 | | 公開日 | 2001-01-17 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | The crystal structure of 3alpha -hydroxysteroid dehydrogenase/carbonyl reductase from Comamonas testosteroni shows a novel oligomerization pattern within the short chain dehydrogenase/reductase family.
J.Biol.Chem., 275, 2000
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