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2ZFQ
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BU of 2zfq by Molmil
Exploring thrombin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide, BENZAMIDINE, GLYCEROL, ...
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2023-11-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
2ZFR
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BU of 2zfr by Molmil
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2023-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
2ZIQ
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BU of 2ziq by Molmil
Thrombin Inhibition
分子名称: BENZAMIDINE, Hirudin variant-1, N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-02-20
公開日2009-01-13
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Understanding Thrombin Inhibition
To be Published
2Z1X
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BU of 2z1x by Molmil
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
2ZFS
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BU of 2zfs by Molmil
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2023-11-01
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
2ZGA
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BU of 2zga by Molmil
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
2ZHW
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BU of 2zhw by Molmil
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2023-11-15
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
2ZF0
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BU of 2zf0 by Molmil
Exploring Thrombin S1 Pocket
分子名称: D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2007-12-18
公開日2008-11-04
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Exploring Thrombin S1 pocket
To be Published
2ZDA
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BU of 2zda by Molmil
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2023-11-15
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
2ZDL
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BU of 2zdl by Molmil
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2023-11-01
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
2ZFP
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BU of 2zfp by Molmil
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2023-11-15
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
2ZFF
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BU of 2zff by Molmil
Exploring Thrombin S1-pocket
分子名称: D-phenylalanyl-N-benzyl-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-01-04
公開日2008-12-16
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Exploring Thrombin S1-pocket
To be Published
2ZG0
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BU of 2zg0 by Molmil
Exploring thrombin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide, Hirudin, SODIUM ION, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-01-16
公開日2009-01-20
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
2ZHD
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BU of 2zhd by Molmil
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2008-02-04
公開日2009-02-10
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.94 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
2ZO3
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BU of 2zo3 by Molmil
Bisphenylic Thrombin Inhibitors
分子名称: Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-05-05
公開日2009-04-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
2ZQ1
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BU of 2zq1 by Molmil
Exploring trypsin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ...
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2023-11-01
実験手法X-RAY DIFFRACTION (1.68 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
2ZGB
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BU of 2zgb by Molmil
Thrombin Inhibition
分子名称: D-leucyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-01-21
公開日2008-12-16
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
2ZHQ
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BU of 2zhq by Molmil
Thrombin Inhibition
分子名称: Hirudin variant-1, N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-02-08
公開日2009-01-13
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
2ZI2
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BU of 2zi2 by Molmil
Thrombin Inhibition
分子名称: 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, BENZAMIDINE, Hirudin variant-1, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-02-13
公開日2009-01-13
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
2ZC9
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BU of 2zc9 by Molmil
Thrombin in complex with Inhibitor
分子名称: D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2007-11-06
公開日2008-10-28
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
2ZQ2
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BU of 2zq2 by Molmil
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2023-11-01
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
2Z1W
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BU of 2z1w by Molmil
tRNA guanine transglycosylase TGT E235Q mutant in complex with BDI (2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE)
分子名称: 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE, 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
3BGC
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BU of 3bgc by Molmil
HIV-1 protease in complex with a benzyl decorated oligoamine
分子名称: CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide), 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 (1.8 Å)
主引用文献Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors
Bioorg.Med.Chem., 16, 2008
2Z1V
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BU of 2z1v by Molmil
tRNA guanine transglycosylase E235Q mutant apo structure, pH 8.5
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
著者Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K.
登録日2007-05-15
公開日2007-11-06
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.55 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
2ZFT
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BU of 2zft by Molmil
Exploring trypsin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-01-11
公開日2009-01-13
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.76 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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