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4Q7B
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BU of 4q7b by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure ([2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid) at 1.19 A
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-04-24
公開日2015-06-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
4Q8P
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BU of 4q8p by Molmil
tRNA-Guanine Transglycosylase (TGT) Mutant V262D in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-28
公開日2015-05-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents
To be Published
2Z7K
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BU of 2z7k by Molmil
tRNA-Guanine transglycosylase (TGT) in complex with 2-Amino-lin-Benzoguanine
分子名称: 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ritschel, T, Heine, A, Klebe, G.
登録日2007-08-24
公開日2008-08-26
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT
Chembiochem, 10, 2009
2ZDK
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BU of 2zdk by Molmil
Exploring Trypsin S3 Pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)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 (1.67 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
2ZDV
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BU of 2zdv by Molmil
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
2ZHE
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BU of 2zhe by Molmil
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2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
2ZDM
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BU of 2zdm by Molmil
Exploring trypsin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)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 (1.93 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
2ZGX
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BU of 2zgx by Molmil
Thrombin Inhibition
分子名称: 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-01-28
公開日2008-12-16
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
2ZDN
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BU of 2zdn by Molmil
Exploring trypsin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)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2024-10-30
実験手法X-RAY DIFFRACTION (1.98 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
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2024-10-23
実験手法X-RAY DIFFRACTION (1.8 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2024-10-30
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
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
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
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
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2024-10-30
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
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2024-10-30
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2024-10-30
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2024-10-23
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
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
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
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
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2024-11-06
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Exploring Thrombin S1-pocket
To be Published

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