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PDB: 1629 件
4GCX
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BU of 4gcx by Molmil
tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with preQ1
分子名称: 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Schmidt, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
登録日2012-07-31
公開日2012-08-29
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
5JVI
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BU of 5jvi by Molmil
Thermolysin in complex with JC148.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-11
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
7AXT
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BU of 7axt by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline-5-carboxylic acid and PKI (5-24)
分子名称: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, isoquinoline-5-carboxylic acid
著者Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2020-11-10
公開日2021-11-24
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
7B2I
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BU of 7b2i by Molmil
Heterodimeric tRNA-Guanine Transglycosylase from mouse
分子名称: CITRIC ACID, DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, ...
著者Sebastiani, M, Heine, A, Reuter, K.
登録日2020-11-27
公開日2021-12-08
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase.
Acs Chem.Biol., 17, 2022
5L41
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BU of 5l41 by Molmil
Thermolysin in complex with JC148 (MPD cryo protectant)
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-24
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
5L8P
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BU of 5l8p by Molmil
Thermolysin in complex with JC114 (PEG400 cryo protectant)
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2,3,3-trimethylbutyl]-L-leucinamide, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-06-08
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
5L3U
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BU of 5l3u by Molmil
Thermolysin in complex with JC149 (MPD cryo protectant)
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-24
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.23 Å)
主引用文献Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
4FPT
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BU of 4fpt by Molmil
Carbonic Anhydrase II in complex with ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate
分子名称: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Di Pizio, A, Heine, A, Klebe, G.
登録日2012-06-22
公開日2013-07-03
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献High resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders
To be Published
5J25
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BU of 5j25 by Molmil
Endothiapepsin in complex with fragment 158
分子名称: 2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2016-03-29
公開日2017-04-05
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
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2024-01-31
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
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
4E2V
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BU of 4e2v by Molmil
tRNA-guanine transglycosylase Y106F, C158V mutant in complex with preQ1
分子名称: 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Schmidt, I, Reuter, K, Klebe, G, Heine, A, Tidten, N.
登録日2012-03-09
公開日2013-03-27
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
4GD0
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BU of 4gd0 by Molmil
tRNA-guanine transglycosylase Y106F, C158V mutant
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
著者Schmidt, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
登録日2012-07-31
公開日2012-08-29
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
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
6EH0
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BU of 6eh0 by Molmil
Apo crystal structure of the Protein-Kinase A catalytic subunit from Criteculus
分子名称: cAMP-dependent protein kinase catalytic subunit alpha
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-09-12
公開日2018-10-10
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.49 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
4EMS
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BU of 4ems by Molmil
Crystal Structure Analysis of Coniferyl Alcohol 9-O-Methyltransferase from Linum Nodiflorum
分子名称: Coniferyl alcohol 9-O-methyltransferase, GLYCEROL
著者Wolters, S, Heine, A, Petersen, M.
登録日2012-04-12
公開日2013-05-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.7534 Å)
主引用文献Structural analysis of coniferyl alcohol 9-O-methyltransferase from Linum nodiflorum reveals a novel active-site environment.
Acta Crystallogr.,Sect.D, 69, 2013
6ESA
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BU of 6esa by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and AMP
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, beta-D-ribopyranose, ...
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2020-07-29
実験手法X-RAY DIFFRACTION (1.307 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
6EM7
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BU of 6em7 by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and ADP
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-DIPHOSPHATE, 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2020-07-29
実験手法X-RAY DIFFRACTION (1.238 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
3T7X
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BU of 3t7x by Molmil
Endothiapepsin in complex with an inhibitor based on the Gewald reaction
分子名称: ACETATE ION, Endothiapepsin, GLYCEROL, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2011-07-31
公開日2012-08-01
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Endothiapepsin in complex with an inhibitor based on the Gewald reaction
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
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
7AXV
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BU of 7axv by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid and PKI (5-24)
分子名称: DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ...
著者Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2020-11-10
公開日2021-11-24
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
7AXW
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BU of 7axw by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1-aminoisoquinoline and PKI (5-24)
分子名称: ISOQUINOLIN-1-AMINE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Oebbeke, M, Wienen-Schmidt, B, 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 (1.69 Å)
主引用文献Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
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
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

226707

件を2024-10-30に公開中

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