2ZDV
 
 | | Exploring Thrombin S1 pocket | | 分子名称: | D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide, Hirudin variant-1, PHOSPHATE ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2007-11-29 | | 公開日 | 2008-10-28 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Exploring Thrombin S1 pocket
To be Published
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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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2ZHE
 | | Exploring thrombin S3 pocket | | 分子名称: | Hirudin variant-2, N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-02-04 | | 公開日 | 2009-02-10 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Exploring thrombin S3 pocket
To be Published
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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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3D49
 | | Thrombin Inhibition | | 分子名称: | BENZAMIDINE, Hirudin variant-1, SODIUM ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-05-14 | | 公開日 | 2009-04-14 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Understanding Thrombin Inhibition
To be Published
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3ONC
 | | Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after moderate radiation dose | | 分子名称: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | | 著者 | Koch, C, Heine, A, Klebe, G. | | 登録日 | 2010-08-28 | | 公開日 | 2011-08-17 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.06 Å) | | 主引用文献 | Radiation damage reveals promising interaction position
J.SYNCHROTRON RADIAT., 18, 2011
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3P2V
 | | Novel Benzothiazepine Inhibitor in Complex with human Aldose Reductase | | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid | | 著者 | Koch, C, Heine, A, Klebe, G. | | 登録日 | 2010-10-04 | | 公開日 | 2011-08-24 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
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3QIH
 | | HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor | | 分子名称: | (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, Protease, ... | | 著者 | Lindemann, I, Heine, A, Klebe, G. | | 登録日 | 2011-01-27 | | 公開日 | 2012-02-01 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Novel inhibitors for HIV-1 protease
To be Published
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3PSU
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3PSY
 | | Endothiapepsin in complex with an inhibitor based on the Gewald reaction | | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-12-02 | | 公開日 | 2011-12-07 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors.
Angew.Chem.Int.Ed.Engl., 54, 2015
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3PLD
 | | Endothiapepsin in complex with a fragment | | 分子名称: | 4-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-15 | | 公開日 | 2011-11-02 | | 最終更新日 | 2024-11-27 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PGI
 | | Endothiapepsin in complex with a fragment | | 分子名称: | Endothiapepsin, GLYCEROL, N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-02 | | 公開日 | 2011-10-26 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PM4
 | | Endothiapepsin in complex with a fragment | | 分子名称: | 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide, Endothiapepsin, GLYCEROL | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-16 | | 公開日 | 2011-11-02 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PI0
 | | Endothiapepsin in complex with a fragment | | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-05 | | 公開日 | 2011-11-02 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3QRO
 | | HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor | | 分子名称: | 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide, CHLORIDE ION, DITHIANE DIOL, ... | | 著者 | Lindemann, I, Heine, A, Klebe, G. | | 登録日 | 2011-02-18 | | 公開日 | 2012-02-22 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.616 Å) | | 主引用文献 | Design of a series of novel three-armed pyrrolidine-based inhibitors for HIV-1 protease
To be Published
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3Q70
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3PMU
 | | Endothiapepsin in complex with a fragment | | 分子名称: | (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol, Endothiapepsin | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-18 | | 公開日 | 2011-11-02 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PLL
 | | Endothiapepsin in complex with a fragment | | 分子名称: | 2-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-15 | | 公開日 | 2011-11-02 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PMY
 | | Endothiapepsin in complex with a fragment | | 分子名称: | Endothiapepsin, GLYCEROL, N-(1H-benzimidazol-1-yl)-2-phenylacetamide | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-18 | | 公開日 | 2011-11-02 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PBZ
 | | Endothiapepsin in complex with a fragment | | 分子名称: | 4-(diethylamino)benzohydrazide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-10-21 | | 公開日 | 2011-10-19 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3QRS
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3QX5
 | | Thrombin Inhibition by Pyridin Derivatives | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide, GLYCEROL, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-03-01 | | 公開日 | 2012-03-07 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
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3P17
 | | Thrombin Inhibition by Pyridin Derivatives | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide, Hirudin variant-2, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2010-09-30 | | 公開日 | 2011-11-02 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin.
J.Mol.Biol., 418, 2012
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3PB5
 | | Endothiapepsin in complex with a fragment | | 分子名称: | Endothiapepsin, GLYCEROL, N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-10-20 | | 公開日 | 2011-10-19 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PBD
 | | Endothiapepsin in complex with a fragment | | 分子名称: | 1H-isoindol-3-amine, Endothiapepsin, GLYCEROL | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-10-20 | | 公開日 | 2011-10-19 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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