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PDB: 22322 件
5Q18
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Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-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 (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
5Q15
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BU of 5q15 by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}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 (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
5TGL
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BU of 5tgl by Molmil
A MODEL FOR INTERFACIAL ACTIVATION IN LIPASES FROM THE STRUCTURE OF A FUNGAL LIPASE-INHIBITOR COMPLEX
分子名称: LIPASE, N-HEXYLPHOSPHONATE ETHYL ESTER
著者Brzozowski, A.M, Derewenda, U, Derewenda, Z.S, Dodson, G.G, Lawson, D, Turkenburg, J.P, Bjorkling, F, Huge-Jensen, B, Patkar, S.R, Thim, L.
登録日1991-10-30
公開日1994-01-31
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献A model for interfacial activation in lipases from the structure of a fungal lipase-inhibitor complex.
Nature, 351, 1991
5OS8
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BU of 5os8 by Molmil
The crystal structure of CK2alpha in complex with compound 11
分子名称: ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, ...
著者Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
登録日2017-08-17
公開日2018-02-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
5OTI
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BU of 5oti by Molmil
The crystal structure of CK2alpha in complex with compound 27
分子名称: ACETATE ION, Casein kinase II subunit alpha, ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{H}-benzimidazol-2-yl)ethanamine
著者Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
登録日2017-08-22
公開日2018-02-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
5OTS
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BU of 5ots by Molmil
The crystal structure of CK2alpha in complex with an analogue of compound 22
分子名称: 2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium, Casein kinase II subunit alpha
著者Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
登録日2017-08-22
公開日2018-09-05
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
5OTY
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The crystal structure of CK2alpha in complex with CAM4712
分子名称: 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine, ACETATE ION, Casein kinase II subunit alpha, ...
著者Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D.
登録日2017-08-22
公開日2018-02-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
5O1U
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BU of 5o1u by Molmil
Structure of wildtype T.maritima PDE (TM1595) with AMP and Mn2+
分子名称: 1,2-ETHANEDIOL, ADENOSINE MONOPHOSPHATE, CALCIUM ION, ...
著者Witte, G, Drexler, D, Mueller, M.
登録日2017-05-19
公開日2017-10-25
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural and Biophysical Analysis of the Soluble DHH/DHHA1-Type Phosphodiesterase TM1595 from Thermotoga maritima.
Structure, 25, 2017
5U01
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BU of 5u01 by Molmil
Cooperative DNA binding by two RelA dimers
分子名称: DNA (27-MER), Transcription factor p65
著者Ghosh, G, Huang, D.
登録日2016-11-22
公開日2017-09-27
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献DNA-binding affinity and transcriptional activity of the RelA homodimer of nuclear factor kappa B are not correlated.
J. Biol. Chem., 292, 2017
5U09
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BU of 5u09 by Molmil
High-resolution crystal structure of the human CB1 cannabinoid receptor
分子名称: Cannabinoid receptor 1,GlgA glycogen synthase, DI(HYDROXYETHYL)ETHER, N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide, ...
著者Shao, Z.H, Yin, J, Rosenbaum, D.
登録日2016-11-23
公開日2016-12-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献High-resolution crystal structure of the human CB1 cannabinoid receptor.
Nature, 2016
5OGB
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BU of 5ogb by Molmil
Human Cellular Retinoic Acid Binding Protein II (CRABPII) with bound synthetic retinoid DC360.
分子名称: 4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid, Cellular retinoic acid-binding protein 2
著者Chisholm, D, Tomlinson, C, Whiting, A, Pohl, E.
登録日2017-07-12
公開日2018-10-24
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fluorescent Retinoic Acid Analogues as Probes for Biochemical and Intracellular Characterization of Retinoid Signaling Pathways.
Acs Chem.Biol., 14, 2019
5O21
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BU of 5o21 by Molmil
Crystal structure of WNK3 kinase domain in a monophosphorylated state with chloride bound in the active site
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Serine/threonine-protein kinase WNK3
著者Pinkas, D.M, Bufton, J.C, Kupinska, K, Wang, D, Fairhead, M, Chalk, R, Berridge, G, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
登録日2017-05-19
公開日2017-06-28
最終更新日2019-10-16
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Crystal structure of WNK3 kinase domain in a monophosphorylated state with chloride bound in the active site
To Be Published
5Q0P
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BU of 5q0p 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}benzoic 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2024-05-22
実験手法X-RAY DIFFRACTION (1.8 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
5Q16
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BU of 5q16 by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide, 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
5T0I
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BU of 5t0i by Molmil
Structural basis for dynamic regulation of the human 26S proteasome
分子名称: 26S protease regulatory subunit 10B, 26S protease regulatory subunit 4, 26S protease regulatory subunit 6A, ...
著者Chen, S, Wu, J, Lu, Y, Ma, Y.B, Lee, B.H, Yu, Z, Ouyang, Q, Finley, D, Kirschner, M.W, Mao, Y.
登録日2016-08-16
公開日2016-10-19
最終更新日2016-11-30
実験手法ELECTRON MICROSCOPY (8 Å)
主引用文献Structural basis for dynamic regulation of the human 26S proteasome.
Proc.Natl.Acad.Sci.USA, 113, 2016
5T0C
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BU of 5t0c by Molmil
Structural basis for dynamic regulation of the human 26S proteasome
分子名称: 26S protease regulatory subunit 10B, 26S protease regulatory subunit 4, 26S protease regulatory subunit 6A, ...
著者Chen, S, Wu, J, Lu, Y, Ma, Y.B, Lee, B.H, Yu, Z, Ouyang, Q, Finley, D, Kirschner, M.W, Mao, Y.
登録日2016-08-15
公開日2016-10-19
最終更新日2018-07-18
実験手法ELECTRON MICROSCOPY (3.8 Å)
主引用文献Structural basis for dynamic regulation of the human 26S proteasome.
Proc.Natl.Acad.Sci.USA, 113, 2016
5Q0K
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BU of 5q0k by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: 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 (1.8 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
5Q0V
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BU of 5q0v by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)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2021-11-17
実験手法X-RAY DIFFRACTION (1.87 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
5Q1A
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BU of 5q1a by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)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 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
5Q19
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BU of 5q19 by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]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 (1.98 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
5Q0R
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BU of 5q0r by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
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 (1.91 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
5Q0Z
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BU of 5q0z by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
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2021-11-17
実験手法X-RAY DIFFRACTION (2.26 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
5Q1I
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BU of 5q1i by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: 3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide, 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 (1.95 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
5TVL
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BU of 5tvl by Molmil
Crystal structure of foldase protein PrsA from Streptococcus pneumoniae str. Canada MDR_19A
分子名称: CHLORIDE ION, Foldase protein PrsA, GLYCEROL, ...
著者Borek, D, Yim, V, Kudritska, M, Wawrzak, Z, Stogios, P.J, Otwinowski, Z, Savchenko, A, Anderson, W, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2016-11-09
公開日2016-11-23
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Crystal structure of foldase protein PrsA from Streptococcus pneumoniae str. Canada MDR_19A
To Be Published
5NEJ
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BU of 5nej by Molmil
CryoEM Structure of Foot and Mouth Disease Virus O1 Manisa
分子名称: O1 Manisa VP1, O1 Manisa VP2, O1 Manisa VP3
著者Kotecha, A, Stuart, D.
登録日2017-03-10
公開日2017-06-21
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Rules of engagement between alpha v beta 6 integrin and foot-and-mouth disease virus.
Nat Commun, 8, 2017

224004

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