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PDB: 1641 件

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2017-10-11
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
4ICC
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Crystal structure of human AKR1B10 complexed with NADP+ and JF0064
分子名称: 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Porte, S, de Lera, A.R, Martin, M.J, de la Fuente, J.A, Klebe, G, Farres, J, Pares, X, Podjarny, A.
登録日2012-12-10
公開日2014-02-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.752 Å)
主引用文献Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design.
Acta Crystallogr.,Sect.D, 70, 2014
1Y59
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Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant
分子名称: 2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, GLYCEROL, ...
著者Di Fenza, A, Heine, A, Klebe, G.
登録日2004-12-02
公開日2005-12-13
最終更新日2021-11-10
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions
Chemmedchem, 2, 2007
1Y5U
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BU of 1y5u by Molmil
Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant
分子名称: 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
著者Di Fenza, A, Heine, A, Klebe, G.
登録日2004-12-03
公開日2005-12-13
最終更新日2021-11-10
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions
Chemmedchem, 2, 2007
4IGS
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BU of 4igs by Molmil
Crystal structure of human Aldose Reductase complexed with NADP+ and JF0064
分子名称: 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Porte, S, de Lera, A.R, Martin, M.J, de la Fuente, J.A, Klebe, G, Farres, J, Pares, X, Podjarny, A.
登録日2012-12-18
公開日2014-03-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (0.85 Å)
主引用文献Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design.
Acta Crystallogr.,Sect.D, 70, 2014
1Y5A
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BU of 1y5a by Molmil
Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant
分子名称: 2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, GLYCEROL, ...
著者Di Fenza, A, Heine, A, Klebe, G.
登録日2004-12-02
公開日2005-12-13
最終更新日2021-11-10
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions
Chemmedchem, 2, 2007
1Y5B
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BU of 1y5b by Molmil
Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant
分子名称: 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, IMIDAZOLE, ...
著者Di Fenza, A, Heine, A, Klebe, G.
登録日2004-12-02
公開日2005-12-13
最終更新日2021-11-10
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions
Chemmedchem, 2, 2007
7ADN
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BU of 7adn by Molmil
apo tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant
分子名称: FORMIC ACID, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Nguyen, D, You, S, Heine, A, Klebe, G.
登録日2020-09-15
公開日2021-06-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
6ZR6
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BU of 6zr6 by Molmil
17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with non-steroidal inhibitor
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ...
著者Badran, M.J, Heine, A, Klebe, G.
登録日2020-07-11
公開日2021-07-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with non-steroidal inhibitor
To Be Published
6ZRA
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BU of 6zra by Molmil
17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 2-fluoro-5-nitrophenol
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, 2-fluoranyl-5-nitro-phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Badran, M.J, Heine, A, Klebe, G.
登録日2020-07-12
公開日2021-07-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 2-fluoro-5-nitrophenol
To Be Published
6ZT2
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BU of 6zt2 by Molmil
17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 3-chloro-2,6-difluorophenol
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, 3-chloranyl-2,6-bis(fluoranyl)phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Badran, M.J, Heine, A, Klebe, G.
登録日2020-07-17
公開日2021-07-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 3-chloro-2,6-difluorophenol
To Be Published
6YGR
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BU of 6ygr by Molmil
tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION
著者Nguyen, A, Heine, A, Klebe, G.
登録日2020-03-27
公開日2020-04-08
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Co-crystallization and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts
To Be Published
6YGY
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BU of 6ygy by Molmil
tRNA-Guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-Amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION
著者Nguyen, A, Heine, A, Klebe, G.
登録日2020-03-28
公開日2020-04-08
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Co-crystallization, nanoESI-MS and 19F NMR reveal dimer disturbing inhibitors and conformational changes at dimer contacts
To Be Published
6YHE
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BU of 6yhe by Molmil
tRNA-Guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-4-(2-((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)ethyl)-2-(methylamino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one
分子名称: 4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION
著者Nguyen, A, Heine, A, Klebe, G.
登録日2020-03-29
公開日2020-04-08
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Co-crystallization, 19F NMR and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts
To Be Published
6YGZ
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BU of 6ygz by Molmil
tRNA Guanine Transglycosylase (TGT) labelled with 5-fluoro-tryptophan in co-crystallized complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION
著者Nguyen, A, Heine, A, Klebe, G.
登録日2020-03-28
公開日2020-04-08
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Co-crystallization, 19F NMR and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts
To Be Published
7APL
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BU of 7apl by Molmil
tRNA-guanine transglycosylase G87C mutant spin-labeled with MTSL
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
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 (1.99 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
4Q8V
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BU of 4q8v by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 4-[2-({6-Amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzonitrile
分子名称: 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile, 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 (1.396 Å)
主引用文献Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
6YGX
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BU of 6ygx by Molmil
tRNA-guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-2-(methylamino)-4-(2-((2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxytetrahydro-2H-pyran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one
分子名称: 6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION
著者Nguyen, A, Heine, A, Klebe, G.
登録日2020-03-27
公開日2020-04-08
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Co-crystallization, nanoESI-MS and 19F NMR reveal dimer disturbing inhibitors and conformational changes at dimer contacts
To Be Published
6FFB
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BU of 6ffb by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant S205 - mutant Q148A - in complex with a nonsteroidal inhibitor
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ...
著者Bertoletti, N, Heine, A, Klebe, G, Marchais-Oberwinkler, S.
登録日2018-01-05
公開日2019-01-30
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Mutational and structural studies uncover crucial amino acids determining activity and stability of 17 beta-HSD14.
J.Steroid Biochem.Mol.Biol., 189, 2019
6GTU
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BU of 6gtu by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with fragment J6
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine, ...
著者Bertoletti, N, Heine, A, Marchais-Oberwinkler, S, Klebe, G.
登録日2018-06-19
公開日2019-07-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
6YYZ
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BU of 6yyz by Molmil
tRNA-Guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one, Queuine tRNA-ribosyltransferase, ZINC ION
著者Nguyen, A, Heine, A, Klebe, G.
登録日2020-05-06
公開日2020-05-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献Co-crystallization, 19F NMR and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts
To Be Published
4PUL
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BU of 4pul by Molmil
tRNA-Guanine Transglycosylase (TGT) Mutant D102N in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-(methylamino)-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2014-03-13
公開日2014-07-16
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.654 Å)
主引用文献Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
4PUM
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BU of 4pum by Molmil
tRNA-Guanine Transglycosylase (TGT) Mutant D156N in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-(methylamino)-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2014-03-13
公開日2014-07-16
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
2QZR
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BU of 2qzr by Molmil
tRNA-Guanine Transglycosylase(TGT) in Complex with 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Hoertner, S.R, Ritschel, T, Stengl, B, Kramer, C, Schweizer, W.B, Wagner, B, Kansy, M, Klebe, G, Diederich, F.
登録日2007-08-17
公開日2007-09-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Potent Inhibitors of tRNA-Guanine Transglycosylase, an Enzyme Linked to the Pathogenicity of the Shigella Bacterium: Charge-Assisted Hydrogen Bonding.
Angew.Chem.Int.Ed.Engl., 46, 2007
4Y3X
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BU of 4y3x by Molmil
Endothiapepsin in complex with fragment 171
分子名称: 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published

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件を2024-06-12に公開中

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