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6I3E
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BU of 6i3e by Molmil
Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide
分子名称: 4-butoxybenzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ...
著者Gloeckner, S, Ngo, K, Heine, A, Klebe, G.
登録日2018-11-05
公開日2019-11-20
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
6I2H
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BU of 6i2h by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and RKp190
分子名称: CHLORIDE ION, UPF0418 protein FAM164A, [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2018-11-01
公開日2019-11-20
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and RKp190
To be published
5MHM
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BU of 5mhm by Molmil
FXIIIa in complex with the inhibitor ZED1630
分子名称: CALCIUM ION, CHLORIDE ION, Coagulation factor XIII A chain, ...
著者Stieler, M, Heine, A, Klebe, G.
登録日2016-11-24
公開日2017-12-20
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献FXIIIa in complex with the inhibitor Mi0621
To Be Published
5MHO
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BU of 5mho by Molmil
FXIIIa in complex with the inhibitor ZED2369
分子名称: CALCIUM ION, Coagulation factor XIII A chain, SULFATE ION, ...
著者Stieler, M, Heine, A, Klebe, G.
登録日2016-11-24
公開日2017-12-20
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.92 Å)
主引用文献FXIIIa in complex with the inhibitor ZED2369
To Be Published
5MB5
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BU of 5mb5 by Molmil
Cocktail experiment C: fragments 103 and 171 in complex with Endothiapepsin
分子名称: 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2016-11-07
公開日2018-01-17
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献Comparison of cocktails versus single soaking experiments
To Be Published
1Q63
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BU of 1q63 by Molmil
CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-Diamino-8-(1H-imidazol-2-ylsulfanylmethyl)-3H-quinazoline-4-one crystallized at pH 5.5
分子名称: 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION
著者Brenk, R, Meyer, E, Reuter, K, Stubbs, M.T, Garcia, G.A, Klebe, G.
登録日2003-08-12
公開日2004-04-13
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening.
J.Mol.Biol., 338, 2004
1Q65
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CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-DIAMINO-8-(2-dimethylaminoethylsulfanylmethyl)-3H-QUINAZOLIN-4-ONE crystallized at pH 5.5
分子名称: 2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION
著者Brenk, R, Meyer, E, Reuter, K, Stubbs, M.T, Garcia, G.A, Klebe, G.
登録日2003-08-12
公開日2004-04-13
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening.
J.Mol.Biol., 338, 2004
6I2C
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BU of 6i2c by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and Fasudil
分子名称: 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2018-11-01
公開日2019-05-15
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
6I2A
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BU of 6i2a by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil
分子名称: 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2018-11-01
公開日2019-05-15
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
6I51
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BU of 6i51 by Molmil
Thrombin in complex with fragment J02
分子名称: 1H-isoindol-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
著者Abazi, N, Heine, A, Klebe, G.
登録日2018-11-12
公開日2019-11-20
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Fragment screening of Thrombin using a 96 member fragment library
To Be Published
1S39
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BU of 1s39 by Molmil
CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-aminoquinazolin-4(3H)-one
分子名称: 2-AMINOQUINAZOLIN-4(3H)-ONE, ZINC ION, tRNA guanine transglycosylase
著者Brenk, R, Meyer, E.A, Reuter, K, Garcia, G.A, Stubbs, M.T, Klebe, G.
登録日2004-01-12
公開日2004-11-16
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Synthesis and In Vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-Based Inhibitors for tRNA-Guanine Transglycosylase (TGT)
HELV.CHIM.ACTA, 87, 2004
1ZH9
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BU of 1zh9 by Molmil
carbonic anhydrase II in complex with N-4-Methyl-1-piperazinyl-N'-(p-sulfonamide)phenylthiourea as sulfonamide inhibitor
分子名称: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE, Carbonic anhydrase II, ...
著者Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T.
登録日2005-04-23
公開日2006-05-23
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献carbonic anhydrase II in complex with N-4-Methyl-1-piperazinyl-N'-(p-sulfonamide)phenylthiourea as sulfonamide inhibitor
To be Published
1YVM
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BU of 1yvm by Molmil
E. coli Methionine Aminopeptidase in complex with thiabendazole
分子名称: 2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE, COBALT (II) ION, Methionine aminopeptidase, ...
著者Schiffmann, R, Heine, A, Klebe, G, Klein, C.D.
登録日2005-02-16
公開日2005-06-07
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Metal Ions as Cofactors for the Binding of Inhibitors to Methionine Aminopeptidase: A Critical View of the Relevance of In Vitro Metalloenzyme Assays.
Angew.Chem.Int.Ed.Engl., 44, 2005
5DPE
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BU of 5dpe by Molmil
Thermolysin in complex with inhibitor.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-09-12
公開日2015-10-28
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data.
J. Comput. Aided Mol. Des., 29, 2015
8P2R
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BU of 8p2r by Molmil
Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
分子名称: 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ...
著者Klee, L.-S, Heine, A, Klebe, G.
登録日2023-05-16
公開日2024-06-12
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
3NX8
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BU of 3nx8 by Molmil
human cAMP dependent protein kinase in complex with phenol
分子名称: PHENOL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Koester, H, Heine, A, Klebe, G.
登録日2010-07-13
公開日2011-07-13
最終更新日2025-03-26
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
1YPK
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BU of 1ypk by Molmil
Thrombin Inhibitor Complex
分子名称: 10-mer peptide from Acety-Hirudin(54-65) sulfated, Prothrombin heavy chain, Prothrombin light chain, ...
著者Czodrowski, P, Sotriffer, C, Fokkens, J, Heine, A, Klebe, G.
登録日2005-01-31
公開日2006-01-17
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献A Simple Protocol To Estimate Differences in Protein Binding Affinity for Enantiomers without Prior Resolution of Racemates
Angew.Chem.Int.Ed.Engl., 45, 2006
1YPE
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BU of 1ype by Molmil
Thrombin Inhibitor Complex
分子名称: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, GLYCEROL, Hirudin, ...
著者Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G.
登録日2005-01-31
公開日2006-01-17
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates
Angew.Chem.Int.Ed.Engl., 45, 2006
1YPG
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BU of 1ypg by Molmil
Thrombin Inhibitor Complex
分子名称: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, Hirudin, Thrombin heavy chain, ...
著者Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G.
登録日2005-01-31
公開日2006-01-17
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates
Angew.Chem.Int.Ed.Engl., 45, 2006
1YP9
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Trypsin Inhibitor Complex
分子名称: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1-BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-BENZAMIDINE, CALCIUM ION, Cationic trypsin, ...
著者Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G.
登録日2005-01-31
公開日2006-01-17
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates
Angew.Chem.Int.Ed.Engl., 45, 2006
1YPJ
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Thrombin Inhibitor Complex
分子名称: (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRROL-1-YL}-BENZAMIDINE, Hirudin, Thrombin heavy chain, ...
著者Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G.
登録日2005-01-31
公開日2006-01-17
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates
Angew.Chem.Int.Ed.Engl., 45, 2006
1ZFQ
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carbonic anhydrase II in complex with ethoxzolamidphenole as sulfonamide inhibitor
分子名称: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE, Carbonic anhydrase II, ...
著者Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T.
登録日2005-04-20
公開日2006-05-23
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献carbonic anhydrase II in complex with ethoxzolamidphenole as sulfonamide inhibitor
To be Published
8OZ2
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BU of 8oz2 by Molmil
Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Klee, L.-S, Heine, A, Klebe, G.
登録日2023-05-08
公開日2024-05-15
実験手法X-RAY DIFFRACTION (1.04 Å)
主引用文献Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
1Z89
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BU of 1z89 by Molmil
Human Aldose Reductase complexed with novel Sulfonyl-pyridazinone Inhibitor
分子名称: 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
著者Steuber, H, Zentgraf, M, Podjarny, A, Heine, A, Klebe, G.
登録日2005-03-30
公開日2006-03-14
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group.
J.Mol.Biol., 356, 2006
1Z9Y
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carbonic anhydrase II in complex with furosemide as sulfonamide inhibitor
分子名称: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZOIC ACID, Carbonic anhydrase II, ...
著者Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T.
登録日2005-04-05
公開日2006-05-23
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献carbonic anhydrase II in complex with furosemide as sulfonamide inhibitor
To be Published

238582

件を2025-07-09に公開中

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