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5I09
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BU of 5i09 by Molmil
tRNA guanine transglycosylase (TGT) in soaked complex with Furanoside-Based lin-Benzoguanine 3
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ...
Authors:Ehrmann, F.R, Heine, A, Klebe, G.
Deposit date:2016-02-03
Release date:2017-02-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
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
Descriptor: 1,2-ETHANEDIOL, 2-(methylamino)-1H-benzimidazole-5-carboxamide, CHLORIDE ION, ...
Authors:Ehrmann, F.R, Heine, A, Klebe, G.
Deposit date:2016-04-10
Release date:2017-05-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.33 Å)
Cite: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
5JS6
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BU of 5js6 by Molmil
Crystal structure of 17beta-hydroxysteroid dehydrogenase 14 T205 variant in complex with NAD.
Descriptor: 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
Deposit date:2016-05-07
Release date:2016-07-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.002 Å)
Cite:New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
5JSF
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BU of 5jsf by Molmil
Crystal structure of 17beta-hydroxysteroid dehydrogenase 14 S205 variant in complex with NAD.
Descriptor: 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
Deposit date:2016-05-08
Release date:2016-07-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.842 Å)
Cite:New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
8A4N
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BU of 8a4n by Molmil
Structure of Human Aldose Reductase Mutant L300G with a Citrate Molecule Bound in the Anion Binding Pocket
Descriptor: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Hubert, L.-S, Heine, A, Klebe, G.
Deposit date:2022-06-13
Release date:2023-07-05
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (0.93 Å)
Cite:Structure of Human Aldose Reductase Mutant L300G with a Citrate Molecule Bound in the Anion Binding Pocket
To Be Published
5L7T
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BU of 5l7t by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.
Descriptor: (4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
Deposit date:2016-06-03
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.983 Å)
Cite:First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
5L7Y
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BU of 5l7y by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.
Descriptor: (4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
Deposit date:2016-06-04
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.912 Å)
Cite:First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
5L7W
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BU of 5l7w by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.
Descriptor: 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ...
Authors:Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
Deposit date:2016-06-04
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
8AE9
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BU of 8ae9 by Molmil
Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357)
Descriptor: 5-(5-(3-hydroxyphenyl)thiophen-2-yl)pentanoic acid, Aldose reductase, DIMETHYL SULFOXIDE, ...
Authors:Hubert, L.-S, Heine, A, Klebe, G, Reul, S.
Deposit date:2022-07-12
Release date:2023-08-16
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357)
To Be Published
8AUU
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BU of 8auu by Molmil
Human Aldose Reductase Mutant A299G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
Descriptor: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Hubert, L.-S, Heine, A, Klebe, G.
Deposit date:2022-08-25
Release date:2023-09-06
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Human Aldose Reductase Mutant A299G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
8AQP
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BU of 8aqp by Molmil
Structure of Human Aldose Reductase Mutant A299G/L300A with a Citrate Molecule Bound in the Anion Binding Pocket
Descriptor: Aldo-keto reductase family 1 member B1, CITRIC ACID, DI(HYDROXYETHYL)ETHER, ...
Authors:Hubert, L.-S, Heine, A, Klebe, G.
Deposit date:2022-08-13
Release date:2023-08-23
Method:X-RAY DIFFRACTION (0.96 Å)
Cite:Structure of Human Aldose Reductase Mutant A299G/L300A with a Citrate Molecule Bound in the Anion Binding Pocket
To Be Published
8AQG
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BU of 8aqg by Molmil
Structure of Human Aldose Reductase Mutant A299G/L300G with a Citrate Molecule Bound in the Anion Binding Pocket
Descriptor: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Hubert, L.-S, Heine, A, Klebe, G.
Deposit date:2022-08-12
Release date:2023-08-23
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Structure of Human Aldose Reductase Mutant A299/L300G with a Citrate Molecule Bound in the Anion Binding Pocket
To Be Published
8B3N
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BU of 8b3n by Molmil
Human Aldose Reductase Mutant A299G/L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
Descriptor: 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ...
Authors:Hubert, L.-S, Heine, A, Klebe, G.
Deposit date:2022-09-16
Release date:2023-09-27
Method:X-RAY DIFFRACTION (1.03 Å)
Cite:Human Aldose Reductase Mutant A299G/L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
8B3R
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BU of 8b3r by Molmil
Human Aldose Reductase Mutant A299G/L300G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
Descriptor: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Hubert, L.-S, Heine, A, Klebe, G.
Deposit date:2022-09-16
Release date:2023-09-27
Method:X-RAY DIFFRACTION (0.96 Å)
Cite:Human Aldose Reductase Mutant A299G/L300G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
8B34
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BU of 8b34 by Molmil
Structure of Human Aldose Reductase Mutant A299G with a Citrate Molecule Bound in the Anion Binding Pocket
Descriptor: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Hubert, L.-S, Heine, A, Klebe, G.
Deposit date:2022-09-15
Release date:2023-09-27
Method:X-RAY DIFFRACTION (0.97 Å)
Cite:Structure of Human Aldose Reductase Mutant A299G with a Citrate Molecule Bound in the Anion Binding Pocket
To Be Published
5LCP
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BU of 5lcp by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77)
Descriptor: 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, DIMETHYL SULFOXIDE, METHANOL, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-06-22
Release date:2018-01-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.433 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77)
To Be Published
5LCT
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BU of 5lct by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a R-methyl-piperazine substituted Fasudil-derivative (Ligand 02)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline, METHANOL, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-06-22
Release date:2018-01-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.615 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5LCU
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BU of 5lcu by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a S-methyl-piperazine substituted Fasudil-derivative (Ligand 01)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE, METHANOL, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-06-22
Release date:2018-01-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.579 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5LCQ
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BU of 5lcq by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative (Ligand 05)
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, METHANOL, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-06-22
Release date:2018-01-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.423 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5LCR
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BU of 5lcr by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative (Ligand 04)
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium, METHANOL, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-06-22
Release date:2018-01-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.565 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
6I2B
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BU of 6i2b by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and RKp117
Descriptor: UPF0418 protein FAM164A, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, beta-D-ribopyranose, ...
Authors:Mueller, J.M, Heine, A, Klebe, G.
Deposit date:2018-11-01
Release date:2019-05-15
Last modified:2021-03-17
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
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
Descriptor: 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ...
Authors:Mueller, J.M, Heine, A, Klebe, G.
Deposit date:2018-11-01
Release date:2019-05-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.82 Å)
Cite: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
Descriptor: 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ...
Authors:Mueller, J.M, Heine, A, Klebe, G.
Deposit date:2018-11-01
Release date:2019-05-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.75 Å)
Cite: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
Descriptor: 1H-isoindol-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Abazi, N, Heine, A, Klebe, G.
Deposit date:2018-11-12
Release date:2019-11-20
Last modified:2021-03-03
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Fragment screening of Thrombin using a 96 member fragment library
To Be Published
4JBR
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BU of 4jbr by Molmil
tRNA-guanine transglycosylase Y330C mutant as covalently linked dimer in space group P6(5)22
Descriptor: DIMETHYL SULFOXIDE, ZINC ION, tRNA-guanine transglycosylase
Authors:Jakobi, S, Klebe, G.
Deposit date:2013-02-20
Release date:2014-03-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.92 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021

221051

數據於2024-06-12公開中

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