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PDB: 1653 件
3F68
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BU of 3f68 by Molmil
Thrombin Inhibition
分子名称: Hirudin variant-2, N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Prothrombin, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-11-05
公開日2009-10-20
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin.
J.Mol.Biol., 391, 2009
6ZQ2
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BU of 6zq2 by Molmil
Cationic trypsin in complex with a derivative of benzamidine
分子名称: CALCIUM ION, Cationic trypsin, D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide, ...
著者Sandner, A, Heine, A, Klebe, G.
登録日2020-07-09
公開日2021-07-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Cationic trypsin in complex with a derivative of benzamidine
To be published
6ZZ2
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BU of 6zz2 by Molmil
Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin
分子名称: DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ...
著者Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H.
登録日2020-08-03
公開日2021-08-11
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.14885437 Å)
主引用文献Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin
To Be Published
7AC9
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BU of 7ac9 by Molmil
Thrombin in complex with D-arginine (j77)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-ARGININE, DIMETHYL SULFOXIDE, ...
著者Scanlan, W, Heine, A, Klebe, G, Abazi, N.
登録日2020-09-10
公開日2021-10-06
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.393 Å)
主引用文献Thrombin in complex with D-arginine (j77)
To be published
5J9M
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BU of 5j9m by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 2-(methylamino)-1H-benzo[d]imidazole-5-carboxamide
分子名称: 1,2-ETHANEDIOL, 2-(methylamino)-1H-benzimidazole-5-carboxamide, CHLORIDE ION, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-04-10
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Benzimidazole-based Inhibitors as a Novel Scaffold to Inhibit Z.mobilis TGT and Study Protein Flexibility and the Contributions of Active Site Residues to Binding Affinity of lin-Benzopurines.
To be Published
3F2P
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BU of 3f2p by Molmil
Thermolysin inhibition
分子名称: 3-methyl-2-(propanoyloxy)benzoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ...
著者Englert, L, Heine, A, Klebe, G.
登録日2008-10-30
公開日2009-11-17
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition.
Chemmedchem, 5, 2010
1XL5
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BU of 1xl5 by Molmil
HIV-1 Protease in complex with amidhyroxysulfone
分子名称: CHLORIDE ION, N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE, PROTEASE RETROPEPSIN
著者Boettcher, J, Specker, E, Heine, A, Klebe, G.
登録日2004-09-30
公開日2005-06-07
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV-Protease Inhibitors
Angew.Chem.Int.Ed.Engl., 44, 2005
7APM
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BU of 7apm by Molmil
tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL.
分子名称: CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Nguyen, D, Heine, A, Klebe, G.
登録日2020-10-18
公開日2020-10-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance.
Angew.Chem.Int.Ed.Engl., 60, 2021
3F28
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BU of 3f28 by Molmil
Thermolysin inhibition
分子名称: 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ...
著者Englert, L, Heine, A, Klebe, G.
登録日2008-10-29
公開日2009-11-17
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition.
Chemmedchem, 5, 2010
3FCQ
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BU of 3fcq by Molmil
Thermolysin inhibition
分子名称: 2-(acetyloxy)-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ...
著者Steuber, H, Englert, L, Silber, K, Heine, A, Klebe, G.
登録日2008-11-22
公開日2009-12-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition.
Chemmedchem, 5, 2010
5J9O
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BU of 5j9o by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 1-(2-(methylamino)-1H-benzo[d]imidazol-6-yl)guanidine
分子名称: CHLORIDE ION, GLYCEROL, N-[2-(methylamino)-1H-benzimidazol-6-yl]guanidine, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-04-10
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Benzimidazole-based Inhibitors as a Novel Scaffold to Inhibit Z.mobilis TGT and Study Protein Flexibility and the Contributions of Active Site Residues to Binding Affinity of lin-Benzopurines.
To be Published
3FB0
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BU of 3fb0 by Molmil
Metal exchange in thermolysin
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin
著者Englert, L, Heine, A, Klebe, G.
登録日2008-11-18
公開日2009-12-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Metal exchange in thermolysin
To be Published
3FBO
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BU of 3fbo by Molmil
Metal exchange in Thermolysin
分子名称: CALCIUM ION, COPPER (II) ION, Thermolysin
著者Englert, L, Heine, A, Klebe, G.
登録日2008-11-19
公開日2009-12-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Metal exchange in thermolysin
To be Published
3CKT
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BU of 3ckt by Molmil
HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group)
分子名称: (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2008-03-17
公開日2009-03-24
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
5J9N
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BU of 5j9n by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 2-(methylamino)-1H-benzo[d]imidazole-5-carbohydrazide
分子名称: 2-(methylamino)-1H-benzimidazole-5-carbohydrazide, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-04-10
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Benzimidazole-based Inhibitors as a Novel Scaffold to Inhibit Z.mobilis TGT and Study Protein Flexibility and the Contributions of Active Site Residues to Binding Affinity of lin-Benzopurines.
To be Published
3DHK
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BU of 3dhk 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2008-06-18
公開日2009-05-19
最終更新日2024-10-16
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
5JFD
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BU of 5jfd by Molmil
Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide
分子名称: (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
著者Sandner, A, Heine, A, Klebe, G.
登録日2016-04-19
公開日2017-05-24
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
3FV4
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BU of 3fv4 by Molmil
Thermolysin inhibition
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Englert, L, Biela, A, Heine, A, Klebe, G.
登録日2009-01-15
公開日2010-02-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin.
Biochim.Biophys.Acta, 1800, 2010
3FVP
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BU of 3fvp by Molmil
Thermolysin inhibition
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Englert, L, Biela, A, Heine, A, Klebe, G.
登録日2009-01-16
公開日2010-02-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Thermolysin inhibition
To be Published
3FLF
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BU of 3flf by Molmil
Thermolysin inhibition
分子名称: CALCIUM ION, GLYCEROL, N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine, ...
著者Englert, L, Biela, A, Heine, A, Klebe, G.
登録日2008-12-18
公開日2010-01-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin.
Biochim.Biophys.Acta, 1800, 2010
4QX4
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BU of 4qx4 by Molmil
Human Aldose Reductase complexed with a ligand with a new scaffold at 1.26 A
分子名称: (3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-07-18
公開日2015-04-01
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.259 Å)
主引用文献Identification of novel aldose reductase inhibitors based on carboxymethylated mercaptotriazinoindole scaffold.
J.Med.Chem., 58, 2015
3FXP
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BU of 3fxp by Molmil
Thermolysin inhibition
分子名称: CALCIUM ION, D-glucose, N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine, ...
著者Englert, L, Heine, A, Klebe, G.
登録日2009-01-21
公開日2010-02-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Thermolysin in complex with triazolic inhibitor
To be Published
4RPQ
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BU of 4rpq by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure at 1.20 A (1)
分子名称: ({3-[(3-nitrobenzyl)carbamoyl]biphenyl-4-yl}oxy)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-10-31
公開日2015-11-18
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Aldose Reductase: IDD ligands under investigation
To be Published
3EIM
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BU of 3eim by Molmil
Metal exchange in Thermolysin
分子名称: CALCIUM ION, COPPER (I) ION, GLYCEROL, ...
著者Englert, L, Heine, A, Klebe, G.
登録日2008-09-16
公開日2009-10-06
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Metal exchange in Thermolysin
To be Published
5JT6
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BU of 5jt6 by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 2-((2-morpholinoethyl)amino)-1H-benzo[d]imidazole-5-carbohydrazide
分子名称: 2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carbohydrazide, CHLORIDE ION, GLYCEROL, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-05-09
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Benzimidazole-based Inhibitors as a Novel Scaffold to Inhibit Z.mobilis TGT and Study Protein Flexibility and the Contributions of Active Site Residues to Binding Affinity of lin-Benzopurines.
To be Published

227344

件を2024-11-13に公開中

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