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5Q12
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BU of 5q12 by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: 2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q1G
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BU of 5q1g by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0U
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BU of 5q0u by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q1C
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BU of 5q1c by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(trans-4-hydroxycyclohexyl)acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0O
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BU of 5q0o by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide, Bile acid receptor, CHLORIDE ION, ...
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q14
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BU of 5q14 by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
7PH1
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BU of 7ph1 by Molmil
Trypsin in complex with BPTI mutant (2S)-2-amino-4-monofluorobutanoic acid
分子名称: CALCIUM ION, Cationic trypsin, GLYCEROL, ...
著者Dimos, N, Leppkes, J, Koksch, B, Loll, B.
登録日2021-08-16
公開日2022-03-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Water Network in the Binding Pocket of Fluorinated BPTI-Trypsin Complexes─Insights from Simulation and Experiment.
J.Phys.Chem.B, 126, 2022
8AZC
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BU of 8azc by Molmil
Structure of SARS-CoV-2 NSP3 macrodomain in the apo form
分子名称: 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, Papain-like protease nsp3
著者Sander, S, Tidow, H, Fliegert, R, Sandmann, M.
登録日2022-09-05
公開日2023-09-13
最終更新日2024-09-18
実験手法X-RAY DIFFRACTION (0.93 Å)
主引用文献Structure of SARS-CoV-2 NSP3 macrodomain in the apo form
To Be Published
4MLO
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BU of 4mlo by Molmil
1.65A resolution structure of ToxT from Vibrio cholerae (P21 Form)
分子名称: CHLORIDE ION, PALMITOLEIC ACID, TCP pilus virulence regulatory protein
著者Lovell, S, Wehmeyer, G, Battaile, K.P, Li, J, Egan, S.
登録日2013-09-06
公開日2016-04-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献1.65 angstrom resolution structure of the AraC-family transcriptional activator ToxT from Vibrio cholerae.
Acta Crystallogr F Struct Biol Commun, 72, 2016
8DFZ
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BU of 8dfz by Molmil
NMR shows why a small chemical change almost abolishes the antimicrobial activity of GccF
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Bacteriocin glycocin F
著者Harjes, E, Edwards, P.J.B, Norris, G.
登録日2022-06-23
公開日2023-07-05
最終更新日2023-09-13
実験手法SOLUTION NMR
主引用文献NMR Shows Why a Small Chemical Change Almost Abolishes the Antimicrobial Activity of Glycocin F.
Biochemistry, 62, 2023
8C3T
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BU of 8c3t by Molmil
Structure of the GIsul2 transposon excisionase
分子名称: AlpA family phage regulatory protein
著者Smyshlyaev, G, Arinkin, V, Barabas, O.
登録日2022-12-28
公開日2024-01-10
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Cryo-EM structures of transposon end complexes explain antibiotic resistance transfer across diverse bacteria
To Be Published
4QQK
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BU of 4qqk by Molmil
Human HMT1 hnRNP methyltransferase-like protein 6 (S. cerevisiae) with GMS
分子名称: (5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl-L-lysine, GLYCEROL, Protein arginine N-methyltransferase 6, ...
著者Dong, A, Zeng, H, He, H, Wernimont, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Luo, M, Wu, H, Structural Genomics Consortium (SGC)
登録日2014-06-27
公開日2014-07-16
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Structural basis of arginine asymmetrical dimethylation by PRMT6.
Biochem. J., 473, 2016
7OIH
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BU of 7oih by Molmil
Glycosylation in the crystal structure of neutrophil myeloperoxidase
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Krawczyk, L, Semwal, S, Bouckaert, J.
登録日2021-05-11
公開日2022-08-24
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.603 Å)
主引用文献Native glycosylation and binding of the antidepressant paroxetine in a low-resolution crystal structure of human myeloperoxidase.
Acta Crystallogr D Struct Biol, 78, 2022
7P4Z
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BU of 7p4z by Molmil
Crystal structure of avidin from hen egg white in space group C2
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Avidin
著者Bellini, D, Gorrec, F.
登録日2021-07-13
公開日2021-08-25
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The FUSION protein crystallization screen.
J.Appl.Crystallogr., 55, 2022
8R8E
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BU of 8r8e by Molmil
DYRK1a in Complex with 2-Cyclopentyl-7-iodo-1H-indole-3-carbonitrile
分子名称: 1,2-ETHANEDIOL, 2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
著者Stahlecker, J, Dammann, M, Stehle, T, Boeckler, F.M.
登録日2023-11-29
公開日2024-09-25
最終更新日2024-12-18
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Halogen Bonding on Water─A Drop in the Ocean?
J Chem Theory Comput, 20, 2024
4YE7
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BU of 4ye7 by Molmil
N-terminal domain of Orf22, a Cydia pomonella granulovirus envelope protein
分子名称: ACETATE ION, ORF22 similar to XcGV ORF19
著者Busby, J.N, Metcalf, P.
登録日2015-02-23
公開日2016-03-09
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structural studies of granulovirus envelope fibres.
To Be Published
7ZBF
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BU of 7zbf by Molmil
Crystal structure of native Iripin-4 serpin from tick Ixodes ricinus
分子名称: Iripin-4 serpin, NICKEL (II) ION
著者Kascakova, B, Kuta Smatanova, I, Chmelar, J, Prudnikova, T.
登録日2022-03-23
公開日2023-04-05
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Conformational transition of the Ixodes ricinus salivary serpin Iripin-4.
Acta Crystallogr D Struct Biol, 79, 2023
7PJD
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BU of 7pjd by Molmil
The X-ray structure of juvenile hormone diol kinase from the silk worm Bombyx mori.
分子名称: CALCIUM ION, Juvenile hormone diol kinase
著者Guo, J, Cooper, J, Keegan, R.M.
登録日2021-08-23
公開日2021-12-22
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献The X-ray structure of juvenile hormone diol kinase from the silkworm Bombyx mori.
Acta Crystallogr.,Sect.F, 77, 2021
5DLP
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BU of 5dlp by Molmil
Acetylcholinesterase Methylene Blue no PEG
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM, Acetylcholinesterase, ...
著者Dym, O.
登録日2015-09-07
公開日2016-03-30
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献The impact of crystallization conditions on structure-based drug design: A case study on the methylene blue/acetylcholinesterase complex.
Protein Sci., 25, 2016
6XP4
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BU of 6xp4 by Molmil
Nucleoside Diphosphate Kinase from Aspergillus fumgiatus Af293
分子名称: Nucleoside diphosphate kinase
著者Nguyen, S, Bruning, J.B.
登録日2020-07-07
公開日2020-11-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Nucleoside selectivity of Aspergillus fumigatus nucleoside-diphosphate kinase.
Febs J., 288, 2021
6XPS
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BU of 6xps by Molmil
Nucleoside Diphosphate Kinase from Aspergillus fumgiatus Af293 bound to GDP
分子名称: GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Nucleoside diphosphate kinase
著者Nguyen, S, Bruning, J.B.
登録日2020-07-08
公開日2020-11-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.644 Å)
主引用文献Nucleoside selectivity of Aspergillus fumigatus nucleoside-diphosphate kinase.
Febs J., 288, 2021
6XPW
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BU of 6xpw by Molmil
Nucleoside Diphosphate Kinase from Aspergillus fumgiatus Af293 bound to CDP
分子名称: CYTIDINE-5'-DIPHOSPHATE, Nucleoside diphosphate kinase, PHOSPHATE ION
著者Nguyen, S, Bruning, J.B.
登録日2020-07-09
公開日2020-11-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Nucleoside selectivity of Aspergillus fumigatus nucleoside-diphosphate kinase.
Febs J., 288, 2021
5L88
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BU of 5l88 by Molmil
AFAMIN ANTIBODY FRAGMENT, N14 FAB, L1- GLYCOSILATED, CRYSTAL FORM I, non-parsimonious model
分子名称: 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Anti-afamin antibody N14, Fab fragment, ...
著者Rupp, B, Naschberger, A.
登録日2016-06-07
公開日2016-08-03
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献The N14 anti-afamin antibody Fab: a rare VL1 CDR glycosylation, crystallographic re-sequencing, molecular plasticity and conservative versus enthusiastic modelling.
Acta Crystallogr D Struct Biol, 72, 2016
6Y9S
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BU of 6y9s by Molmil
Crystal structure of GSK-3b in complex with the imidazo[1,5-a]pyridine-3-carboxamide inhibitor 16
分子名称: ACETATE ION, Glycogen synthase kinase-3 beta, ~{N}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide
著者Krapp, S, Griessner, A, Blaesse, M, Buonfiglio, R, Ombrato, R.
登録日2020-03-10
公開日2020-05-20
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches.
Molecules, 25, 2020
6XP7
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BU of 6xp7 by Molmil
Nucleoside Diphosphate Kinase from Aspergillus fumgiatus Af293 bound to ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, Nucleoside diphosphate kinase
著者Nguyen, S, Bruning, J.B.
登録日2020-07-08
公開日2020-11-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Nucleoside selectivity of Aspergillus fumigatus nucleoside-diphosphate kinase.
Febs J., 288, 2021

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