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1V2W
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BU of 1v2w by Molmil
Trypsin inhibitor in complex with bovine trypsin variant X(SSAI)bT.B4
分子名称: CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ...
著者Rauh, D, Klebe, G, Stubbs, M.T.
登録日2003-10-17
公開日2004-06-01
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2R
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BU of 1v2r by Molmil
Trypsin inhibitor in complex with bovine trypsin variant X(SSRI)bT.B4
分子名称: CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ...
著者Rauh, D, Klebe, G, Stubbs, M.T.
登録日2003-10-17
公開日2004-06-01
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
8CNP
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BU of 8cnp by Molmil
Human Aldose Reductase Mutant L300G 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2023-02-24
公開日2024-03-06
実験手法X-RAY DIFFRACTION (0.94 Å)
主引用文献Human Aldose Reductase Mutant L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
8CNF
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BU of 8cnf by Molmil
Human Aldose Reductase Mutant L300G 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2023-02-22
公開日2024-03-06
実験手法X-RAY DIFFRACTION (0.95 Å)
主引用文献Human Aldose Reductase Mutant L300G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
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
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-06-13
公開日2023-07-05
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (0.93 Å)
主引用文献Structure of Human Aldose Reductase Mutant L300G 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
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-08-12
公開日2023-08-23
実験手法X-RAY DIFFRACTION (0.95 Å)
主引用文献Structure of Human Aldose Reductase Mutant A299/L300G with a Citrate Molecule Bound in the Anion Binding Pocket
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
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, DI(HYDROXYETHYL)ETHER, ...
著者Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-08-13
公開日2023-08-23
実験手法X-RAY DIFFRACTION (0.96 Å)
主引用文献Structure of Human Aldose Reductase Mutant A299G/L300A with a Citrate Molecule Bound in the Anion Binding Pocket
To Be Published
8AE9
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BU of 8ae9 by Molmil
Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357)
分子名称: 5-(5-(3-hydroxyphenyl)thiophen-2-yl)pentanoic acid, Aldose reductase, DIMETHYL SULFOXIDE, ...
著者Hubert, L.-S, Heine, A, Klebe, G, Reul, S.
登録日2022-07-12
公開日2023-08-16
実験手法X-RAY DIFFRACTION (0.95 Å)
主引用文献Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357)
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.
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
登録日2016-05-07
公開日2016-07-13
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.002 Å)
主引用文献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
3S3P
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BU of 3s3p by Molmil
Transglutaminase 2 in complex with a novel inhibitor
分子名称: Peptide inhibitor, Protein-glutamine gamma-glutamyltransferase 2, SULFATE ION
著者Lindemann, I, Heine, A, Klebe, G.
登録日2011-05-18
公開日2012-06-06
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Transglutaminase 2 in complex with a novel inhibitor
To be Published
3SHA
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BU of 3sha by Molmil
Human Thrombin In Complex With UBTHR97
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide, GLYCEROL, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-06-16
公開日2012-06-20
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
5JSF
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BU of 5jsf by Molmil
Crystal structure of 17beta-hydroxysteroid dehydrogenase 14 S205 variant in complex with NAD.
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
登録日2016-05-08
公開日2016-07-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.842 Å)
主引用文献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
3S3S
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BU of 3s3s by Molmil
Transglutaminase 2 in complex with a novel inhibitor
分子名称: Protein-glutamine gamma-glutamyltransferase 2, SULFATE ION, peptide inhibitor
著者Lindemann, I, Heine, A, Klebe, G.
登録日2011-05-18
公開日2012-06-06
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.301 Å)
主引用文献Inhibitors of Transglutaminase 2: A therapeutic option in celiac disease
To be Published
3SHC
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BU of 3shc by Molmil
Human Thrombin In Complex With UBTHR101
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide, Hirudin variant-2, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-06-16
公開日2012-06-20
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
3SI3
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BU of 3si3 by Molmil
Human Thrombin In Complex With UBTHR103
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide, GLYCEROL, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-06-17
公開日2012-06-20
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
6EM2
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BU of 6em2 by Molmil
Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with Fasudil
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-10-01
公開日2018-10-10
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.3 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
6EMA
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BU of 6ema by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and ATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, beta-D-ribopyranose, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-10-01
公開日2018-10-10
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.88 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
6ERV
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BU of 6erv by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-10-19
公開日2018-10-31
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.06 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
6EM6
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BU of 6em6 by Molmil
Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, UPF0418 protein FAM164A, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-10-01
公開日2018-10-10
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.64 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
6ERT
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BU of 6ert by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp193 and RKp117
分子名称: [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-10-19
公開日2018-10-31
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.8 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
7BAQ
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BU of 7baq by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with a chiral ligand (S- and E-configuration) and PKI (5-24)
分子名称: (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Oebbeke, M, Heine, A, Klebe, G.
登録日2020-12-16
公開日2022-01-12
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Crystal structure of the cAMP-dependent protein kinase A cocrystallized with a chiral ligand (S- and E-configuration) and PKI (5-24)
To Be Published
7BAR
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BU of 7bar by Molmil
Crystal structure of the cAMP-dependent protein kinase A with a chiral ligand (S- and E-configuration, soaked)
分子名称: (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium, cAMP-dependent protein kinase catalytic subunit alpha
著者Oebbeke, M, Heine, A, Klebe, G.
登録日2020-12-16
公開日2022-01-12
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Crystal structure of the cAMP-dependent protein kinase A with a chiral ligand (S- and E-configuration, soaked)
To Be Published
7BB0
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BU of 7bb0 by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24)
分子名称: (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Oebbeke, M, Mueller, J, Glinca, S, Heine, A, Klebe, G.
登録日2020-12-16
公開日2022-01-12
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24)
To Be Published
5UTJ
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BU of 5utj by Molmil
Crystal Structure of TGT in complex with 2,6-dioxy-8-azapurine, 2,6-dioxy-8-azapurine, 2,6-dioxy-8-azapurine
分子名称: 8-AZAXANTHINE, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者Hassaan, E, Heine, A, Klebe, G.
登録日2017-02-15
公開日2018-03-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.549 Å)
主引用文献Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
5V3C
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BU of 5v3c by Molmil
Crystal structure of TGT in complex with 4-(aminomethane)cyclohexane-1-carboxylic acid
分子名称: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ...
著者Hassaan, E, Heine, A, Klebe, G.
登録日2017-03-07
公開日2018-05-16
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.419 Å)
主引用文献Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020

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件を2025-07-09に公開中

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