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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3BC4
 | | I84V HIV-1 protease in complex with a pyrrolidine diester | | 分子名称: | 2-aminoethyl naphthalen-1-ylacetate, DIMETHYL SULFOXIDE, protease | | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | 登録日 | 2007-11-12 | | 公開日 | 2008-09-02 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Targeting the open-flap conformation of HIV-1 protease with pyrrolidine-based inhibitors
Chemmedchem, 3, 2008
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2ZDL
 | | Exploring trypsin S3 pocket | | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | 著者 | Baum, B, Brandt, T, Heine, A, Klebe, G. | | 登録日 | 2007-11-26 | | 公開日 | 2008-10-14 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
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2ZDA
 | | Exploring Thrombin S1 pocket | | 分子名称: | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide, Hirudin variant-1, PHOSPHATE ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2007-11-21 | | 公開日 | 2008-10-28 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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2ZFP
 | | Thrombin Inibition | | 分子名称: | 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-01-08 | | 公開日 | 2008-12-16 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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2ZQ2
 | | Exploring trypsin S3 pocket | | 分子名称: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-08-03 | | 公開日 | 2009-08-04 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
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2ZFF
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3BHE
 | | HIV-1 protease in complex with a three armed pyrrolidine derivative | | 分子名称: | N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide, Protease | | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | 登録日 | 2007-11-28 | | 公開日 | 2008-12-09 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | HIV-1 protease in complex with a three armed pyrrolidine derivative
To be Published
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3BAZ
 | | Structure of hydroxyphenylpyruvate reductase from coleus blumei in complex with NADP+ | | 分子名称: | Hydroxyphenylpyruvate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Janiak, V, Klebe, G, Petersen, M, Heine, A. | | 登録日 | 2007-11-09 | | 公開日 | 2008-11-11 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structure and substrate docking of a hydroxy(phenyl)pyruvate reductase from the higher plant Coleus blumei Benth
Acta Crystallogr.,Sect.D, 66, 2010
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3BGB
 | | HIV-1 protease in complex with a isobutyl decorated oligoamine | | 分子名称: | CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide], Protease | | 著者 | Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G. | | 登録日 | 2007-11-26 | | 公開日 | 2008-09-02 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors
Bioorg.Med.Chem., 16, 2008
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2ZFR
 | | Exploring thrombin S3 pocket | | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-01-10 | | 公開日 | 2009-01-13 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Exploring thrombin S3 pocket
To be Published
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2Z1X
 | | tRNA guanine transglycosylase E235Q mutant in complex with preQ1 | | 分子名称: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K. | | 登録日 | 2007-05-16 | | 公開日 | 2007-11-06 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies
J.Mol.Biol., 374, 2007
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3PRS
 | | Endothiapepsin in complex with ritonavir | | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-30 | | 公開日 | 2011-10-26 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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2ZFS
 | | Exploring trypsin S3 pocket | | 分子名称: | CALCIUM ION, Cationic trypsin, DIMETHYL SULFOXIDE, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-01-10 | | 公開日 | 2009-01-13 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
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2ZGA
 | | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (hexagonal space group) | | 分子名称: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, Protease | | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | 登録日 | 2008-01-21 | | 公開日 | 2009-02-03 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011
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2ZHW
 | | Exploring thrombin S3 pocket | | 分子名称: | Hirudin variant-2, N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-02-08 | | 公開日 | 2009-02-10 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Exploring thrombin S3 pocket
To be Published
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3BA1
 | | Structure of hydroxyphenylpyruvate reductase from coleus blumei | | 分子名称: | Hydroxyphenylpyruvate reductase | | 著者 | Janiak, V, Klebe, G, Petersen, M, Heine, A. | | 登録日 | 2007-11-07 | | 公開日 | 2008-11-11 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Structure and substrate docking of a hydroxy(phenyl)pyruvate reductase from the higher plant Coleus blumei Benth.
Acta Crystallogr.,Sect.D, 66, 2010
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3BLO
 | | TGT mutant in complex with queuine | | 分子名称: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Tidten, N, Heine, A, Reuter, K, Klebe, G. | | 登録日 | 2007-12-11 | | 公開日 | 2008-12-16 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Plos One, 8, 2013
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3BLL
 | | TGT mutant in complex with Boc-preQ1 | | 分子名称: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | 著者 | Tidten, N, Heine, A, Reuter, K, Klebe, G. | | 登録日 | 2007-12-11 | | 公開日 | 2008-12-16 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Plos One, 8, 2013
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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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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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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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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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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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