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PDB: 1641 件
4KUP
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BU of 4kup by Molmil
Endothiapepsin in complex with 20mM acylhydrazone inhibitor
分子名称: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2013-05-22
公開日2014-04-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.311 Å)
主引用文献Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
7A0B
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BU of 7a0b by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-3,4-dihydroxysulfolane
分子名称: (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol, 1,2-ETHANEDIOL, GLYCEROL, ...
著者Nguyen, D, Heine, A, Klebe, G.
登録日2020-08-07
公開日2021-06-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.77 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
7A9E
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BU of 7a9e by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with ethyl methyl sulfone
分子名称: 1,2-ETHANEDIOL, 1-methylsulfonylethane, GLYCEROL, ...
著者Nguyen, D, You, S, Heine, A, Klebe, G.
登録日2020-09-01
公開日2021-06-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.76 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
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2024-01-31
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2024-01-31
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
5I06
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BU of 5i06 by Molmil
tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 1,2-ETHANEDIOL, 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-02-03
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
5I03
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BU of 5i03 by Molmil
tRNA-guanine Transglycosylase (TGT) 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: 1,2-ETHANEDIOL, 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-02-03
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
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
5I07
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BU of 5i07 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: 1,2-ETHANEDIOL, 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ...
著者Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G.
登録日2016-02-03
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
5I00
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BU of 5i00 by Molmil
tRNA guanine transglycosylase (TGT) in co-crystallized complex with 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 1,2-ETHANEDIOL, 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-02-03
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
6YFX
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BU of 6yfx by Molmil
TGT Y330F mutant crystallised at pH 5.5
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
著者Nguyen, A, Heine, A, Klebe, G.
登録日2020-03-26
公開日2020-04-08
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Mutation study on tRNA-guanine transglycosylase for catalysis Testing
To Be Published
4KTY
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BU of 4kty by Molmil
Fibrin-stabilizing factor with a bound ligand
分子名称: CALCIUM ION, Coagulation factor XIII A chain, GLYCEROL, ...
著者Stieler, M, Heine, A, Klebe, G.
登録日2013-05-21
公開日2013-12-04
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants.
Angew.Chem.Int.Ed.Engl., 52, 2013
6YRY
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BU of 6yry by Molmil
tRNA-Guanine Transglycosylase (TGT) H333A mutant crystallised at pH 5.5
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
著者Nguyen, A, Heine, A, Klebe, G.
登録日2020-04-20
公開日2020-04-29
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Mutation study on tRNA-guanine transglycosylase for catalysis testing
To Be Published
4LBT
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BU of 4lbt by Molmil
Endothiapepsin in complex with 100mM acylhydrazone inhibitor
分子名称: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Radeva, N, Heine, A, Winquist, J, Klebe, G.
登録日2013-06-21
公開日2014-04-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.251 Å)
主引用文献Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
4LHH
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BU of 4lhh by Molmil
Endothiapepsin in complex with 2mM acylhydrazone inhibitor
分子名称: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2013-07-01
公開日2014-04-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
6SOX
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BU of 6sox by Molmil
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-carbamoylbenzoic acid
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-aminocarbonylbenzoic acid, DIMETHYL SULFOXIDE, ...
著者Oebbeke, M, Siefker, C, Heine, A, Klebe, G.
登録日2019-08-30
公開日2020-09-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 60, 2021
6YGM
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BU of 6ygm by Molmil
TGT W95F mutant labelled mit 5F-Trp crystallised at pH 5.5
分子名称: 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 (1.23 Å)
主引用文献Mutation study on tRNA-guanine transglycosylase within 19F NMR experiments for conformational change analysis
To Be Published
6XUM
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BU of 6xum by Molmil
Human Aldose Reductase Mutant L300/301A 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Hubert, L.-S, Ley, M, Heine, A, Klebe, G.
登録日2020-01-20
公開日2021-02-03
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
5JGO
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BU of 5jgo by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with allyl (2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl)carbamate
分子名称: 1,2-ETHANEDIOL, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-04-20
公開日2017-05-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Carbamate-protected lin-Benzoguanines as promising candidates for improving solubility and membrane permeability
To be published
7AZV
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BU of 7azv by Molmil
Crystal structure of a shortened IpgC variant in complex with 4-(trifluoromethyl)benzene-1-carboximidamide
分子名称: 4-(trifluoromethyl)benzenecarboximidamide, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2020-11-17
公開日2021-12-01
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with 4-(trifluoromethyl)benzene-1-carboximidamide
To be published
7AXY
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BU of 7axy by Molmil
Crystal structure of a shortened IpgC variant in complex with 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
分子名称: 5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2020-11-10
公開日2021-11-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
To be published
6YGL
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BU of 6ygl by Molmil
TGT W326F mutant labelled mit 5F-Trp crystallised at pH 5.5
分子名称: CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
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 (1.48 Å)
主引用文献Mutation study on tRNA-guanine transglycosylase within 19F NMR experiments for conformational change analysis
To Be Published
7AYW
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BU of 7ayw by Molmil
Crystal structure of a shortened IpgC variant in complex with 2H-isoindol-1-amine
分子名称: 1H-isoindol-3-amine, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2020-11-13
公開日2021-11-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with 2H-isoindol-1-amine
To be published
7B1U
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BU of 7b1u by Molmil
Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine
分子名称: 3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2020-11-25
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine
To be published

222415

件を2024-07-10に公開中

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