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6I2D
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BU of 6i2d by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and RKp117
分子名称: UPF0418 protein FAM164A, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, cAMP-dependent protein kinase catalytic subunit alpha
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2018-11-01
公開日2019-05-15
実験手法X-RAY DIFFRACTION (1.91 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
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
分子名称: UPF0418 protein FAM164A, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, beta-D-ribopyranose, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2018-11-01
公開日2019-05-15
最終更新日2021-03-17
実験手法X-RAY DIFFRACTION (1.97 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
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
分子名称: 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2018-11-01
公開日2019-05-15
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.82 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
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
分子名称: 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2018-11-01
公開日2019-05-15
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.75 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
3UTU
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BU of 3utu by Molmil
High affinity inhibitor of human thrombin
分子名称: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Steinmetzer, T, Heine, A, Klebe, G.
登録日2011-11-26
公開日2012-08-29
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling
Chemmedchem, 7, 2012
3UNT
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BU of 3unt by Molmil
tRNA-guanine transglycosylase E339Q mutant
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Jakobi, S, Heine, A, Klebe, G.
登録日2011-11-16
公開日2012-11-14
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.801 Å)
主引用文献Hot-spot analysis to dissect the functional protein-protein interface of a tRNA-modifying enzyme.
Proteins, 82, 2014
7ZYS
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BU of 7zys by Molmil
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2227
分子名称: 1-[(8~{R},15~{S},18~{S})-18-(4-azanylbutyl)-15-butyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-8-yl]guanidine, Serine protease NS3, Serine protease subunit NS2B
著者Huber, S, Steinmetzer, T.
登録日2022-05-25
公開日2022-07-13
最終更新日2024-06-12
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease.
Arch Pharm, 2024
4Y38
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BU of 4y38 by Molmil
Endothiapepsin in complex with fragment B29
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U.
登録日2015-02-10
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
4Y4G
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BU of 4y4g by Molmil
Endothiapepsin in complex with fragment B53
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.439 Å)
主引用文献Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
4Y3Y
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BU of 4y3y by Molmil
Endothiapepsin in complex with fragment B42
分子名称: 2-AMINO-4-METHYL-PENTAN-1-OL, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.346 Å)
主引用文献Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
4Y3J
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BU of 4y3j by Molmil
Endothiapepsin in complex with fragment B30
分子名称: 4-METHYL-HISTIDINE, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U.
登録日2015-02-10
公開日2016-02-17
最終更新日2016-05-11
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
4Y48
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BU of 4y48 by Molmil
Endothiapepsin in complex with fragment B50
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U.
登録日2015-02-10
公開日2016-02-17
最終更新日2016-05-11
実験手法X-RAY DIFFRACTION (1.249 Å)
主引用文献Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
4Y4J
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BU of 4y4j by Molmil
Endothiapepsin in complex with fragment B97
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U.
登録日2015-02-10
公開日2016-02-17
最終更新日2016-05-11
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
4Y4D
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BU of 4y4d by Molmil
Endothiapepsin in complex with fragment B51
分子名称: ACETATE ION, CAFFEINE, DIMETHYL SULFOXIDE, ...
著者Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U.
登録日2015-02-10
公開日2016-02-17
最終更新日2016-05-11
実験手法X-RAY DIFFRACTION (1.269 Å)
主引用文献Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
5DPE
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BU of 5dpe by Molmil
Thermolysin in complex with inhibitor.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-09-12
公開日2015-10-28
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data.
J. Comput. Aided Mol. Des., 29, 2015
3FGD
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BU of 3fgd by Molmil
Drugscore FP: Thermoylsin in complex with fragment.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Englert, L, Heine, A, Klebe, G.
登録日2008-12-05
公開日2009-12-15
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Drugscore FP: Profiling Protein-Ligand Interactions using Fingerprint Simplicity paired with Knowledge-Based Potential Fields
To be Published
8B1S
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BU of 8b1s by Molmil
co-crystal of SUDV VP40 with salicylic acid
分子名称: 2-HYDROXYBENZOIC ACID, Matrix protein VP40
著者Werner, A.-D, Krapoth, N, Norris, M.J, Heine, A, Klebe, G, Ollmann Saphire, E, Becker, S.
登録日2022-09-12
公開日2023-09-27
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献co-crystal of SUDV VP40 with salicylic acid
To Be Published
8B2U
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BU of 8b2u by Molmil
Crystal structure of SUDV VP40 in complex with salicylic acid
分子名称: 2-HYDROXYBENZOIC ACID, Matrix protein VP40
著者Werner, A.-D, Krapoth, N, Norris, M.J, Heine, A, Klebe, G, Ollmann Saphire, E, Becker, S.
登録日2022-09-14
公開日2023-09-27
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structure of SUDV VP40 in complex with salicylic acid
To Be Published
5DPF
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BU of 5dpf by Molmil
Thermolysin in complex with inhibitor.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-09-12
公開日2015-10-28
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data.
J. Comput. Aided Mol. Des., 29, 2015
1SOC
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BU of 1soc by Molmil
NMR STUDY OF THE BACKBONE CONFORMATIONAL EQUILIBRIA OF SANDOSTATIN, MINIMIZED AVERAGE BETA-SHEET STRUCTURE
分子名称: SANDOSTATIN
著者Melacini, G, Zhu, Q, Goodman, M.
登録日1996-11-26
公開日1997-04-21
最終更新日2023-11-15
実験手法SOLUTION NMR
主引用文献Multiconformational NMR analysis of sandostatin (octreotide): equilibrium between beta-sheet and partially helical structures.
Biochemistry, 36, 1997
4DY1
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BU of 4dy1 by Molmil
tRNA-guanine transglycosylase F92C C158S C281S mutant
分子名称: CHLORIDE ION, Queuine tRNA-ribosyltransferase, ZINC ION
著者Jakobi, S, Heine, A, Klebe, G.
登録日2012-02-28
公開日2013-03-27
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.045 Å)
主引用文献What Glues a Homodimer Together: Systematic Analysis of the Stabilizing Effect of an Aromatic Hot Spot in the Protein-Protein Interface of the tRNA-Modifying Enzyme Tgt.
Acs Chem.Biol., 10, 2015
3EGK
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BU of 3egk by Molmil
KNOBLE Inhibitor
分子名称: Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ...
著者Baum, B, Heine, A, Klebe, G, Muenzel, M.
登録日2008-09-10
公開日2008-09-30
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding
Angew.Chem.Int.Ed.Engl., 46, 2007
1YPE
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BU of 1ype by Molmil
Thrombin Inhibitor Complex
分子名称: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, GLYCEROL, Hirudin, ...
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 (1.81 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
1YPK
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BU of 1ypk by Molmil
Thrombin Inhibitor Complex
分子名称: 10-mer peptide from Acety-Hirudin(54-65) sulfated, Prothrombin heavy chain, Prothrombin light chain, ...
著者Czodrowski, P, Sotriffer, C, Fokkens, J, Heine, A, 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
1YPG
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BU of 1ypg by Molmil
Thrombin Inhibitor Complex
分子名称: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-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 (1.8 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

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