4JMA
 
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 3-Fluorocatechol | | 分子名称: | 3-FLUOROBENZENE-1,2-DIOL, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Boyce, S.E, Fischer, M, Fish, I. | | 登録日 | 2013-03-13 | | 公開日 | 2013-05-01 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JM5
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2-Amino-5-methylthiazole | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-AMINO-5-METHYLTHIAZOLE, Cytochrome c peroxidase, ... | | 著者 | Boyce, S.E, Fischer, M, Fish, I, Shoichet, B.K. | | 登録日 | 2013-03-13 | | 公開日 | 2013-05-01 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JM9
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 3-amino-1-methylpyridinium | | 分子名称: | 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE, Cytochrome c peroxidase, IODIDE ION, ... | | 著者 | Boyce, S.E, Fischer, M, Fish, I. | | 登録日 | 2013-03-13 | | 公開日 | 2013-05-01 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JQN
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Hydroxybenzaldehyde | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, P-HYDROXYBENZALDEHYDE, ... | | 著者 | Boyce, S.E, Fischer, M, Fish, I. | | 登録日 | 2013-03-20 | | 公開日 | 2013-07-31 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | | 主引用文献 | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JPU
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with Benzamidine | | 分子名称: | BENZAMIDINE, Cytochrome c peroxidase, PHOSPHATE ION, ... | | 著者 | Boyce, S.E, Fischer, M, Fish, I. | | 登録日 | 2013-03-19 | | 公開日 | 2013-07-31 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JQM
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Aminoquinazoline | | 分子名称: | Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Boyce, S.E, Fischer, M, Fish, I. | | 登録日 | 2013-03-20 | | 公開日 | 2013-07-31 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JMW
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4JMZ
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4JPL
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Azaindole | | 分子名称: | 1H-pyrrolo[3,2-b]pyridine, Cytochrome c peroxidase, PHOSPHATE ION, ... | | 著者 | Boyce, S.E, Fischer, M, Fish, I. | | 登録日 | 2013-03-19 | | 公開日 | 2013-07-31 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JQK
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2-(2-aminopyridin-1-ium-1-yl)ethanol | | 分子名称: | 2-(2-aminopyridin-1-ium-1-yl)ethanol, Cytochrome c peroxidase, PHOSPHATE ION, ... | | 著者 | Boyce, S.E, Fischer, M, Fish, I. | | 登録日 | 2013-03-20 | | 公開日 | 2013-07-31 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | | 主引用文献 | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JM6
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2,4-diaminopyrimidine | | 分子名称: | Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Boyce, S.E, Fischer, M, Fish, I. | | 登録日 | 2013-03-13 | | 公開日 | 2013-05-01 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JPT
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with quinazoline-2,4-diamine | | 分子名称: | Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Boyce, S.E, Fischer, M, Fish, I. | | 登録日 | 2013-03-19 | | 公開日 | 2013-07-31 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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7MXH
 | | CD1c with antigen analogue 3 | | 分子名称: | (2S)-2,3-dihydroxypropyl hexadecanoate, 2,6-anhydro-1-deoxy-1,1-difluoro-1-[(R)-hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Cao, T.P, Shahine, A, Rossjohn, J. | | 登録日 | 2021-05-19 | | 公開日 | 2021-11-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Rational design of a hydrolysis-resistant mycobacterial phosphoglycolipid antigen presented by CD1c to T cells.
J.Biol.Chem., 297, 2021
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7MX4
 | | CD1c with antigen analogue 1 | | 分子名称: | (2S)-2,3-dihydroxypropyl hexadecanoate, (4S,8R,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl (1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl hydrogen (R)-phosphate, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | 著者 | Cao, T.P, Shahine, A, Rossjohn, J. | | 登録日 | 2021-05-18 | | 公開日 | 2021-11-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Rational design of a hydrolysis-resistant mycobacterial phosphoglycolipid antigen presented by CD1c to T cells.
J.Biol.Chem., 297, 2021
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7MXF
 | | CD1c with antigen analogue 2 | | 分子名称: | (2S)-2,3-dihydroxypropyl hexadecanoate, 2,6-anhydro-1-deoxy-1-[(S)-hydroxy{[(4R,8S,12R,16R,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | 著者 | Cao, T.P, Shahine, A, Rossjohn, J. | | 登録日 | 2021-05-19 | | 公開日 | 2021-11-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Rational design of a hydrolysis-resistant mycobacterial phosphoglycolipid antigen presented by CD1c to T cells.
J.Biol.Chem., 297, 2021
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1P7A
 | | Solution Structure of the Third Zinc Finger from BKLF | | 分子名称: | Kruppel-like factor 3, ZINC ION | | 著者 | Simpson, R.J.Y, Cram, E.D, Czolij, R, Matthews, J.M, Crossley, M, Mackay, J.P. | | 登録日 | 2003-04-30 | | 公開日 | 2003-12-30 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | CCHX zinc finger derivatives retain the ability to bind Zn(II) and mediate protein-DNA interactions.
J.Biol.Chem., 278, 2003
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1P7G
 | | Crystal structure of superoxide dismutase from Pyrobaculum aerophilum | | 分子名称: | ACETATE ION, BETA-MERCAPTOETHANOL, Superoxide dismutase | | 著者 | Lee, S, Sawaya, M.R, Eisenberg, D. | | 登録日 | 2003-05-01 | | 公開日 | 2003-12-02 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure of superoxide dismutase from Pyrobaculum aerophilum presents a challenging case in molecular replacement with multiple molecules, pseudo-symmetry and twinning.
Acta Crystallogr.,Sect.D, 59, 2003
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1PSV
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5Q0I
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide, Bile acid receptor, COACTIVATOR PEPTIDE PGC-1A PPAR GAMMA COACTIVATOR | | 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 (1.7 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
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5Q0Q
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate | | 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 (2.6 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
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5Q13
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-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
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5Q1B
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}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 (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
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5Q0M
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic 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 (2.2 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
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5Q0W
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid, Bile acid receptor, cDNA FLJ76652, ... | | 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
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5Q12
 | | 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
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