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2OR2
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BU of 2or2 by Molmil
Structure of the W47A/W242A Mutant of Bacterial Phosphatidylinositol-Specific Phospholipase C
Descriptor: 1-phosphatidylinositol phosphodiesterase
Authors:Shao, C, Shi, X, Wehbi, H, Zambonelli, C, Head, J.F, Seaton, B.A, Roberts, M.F.
Deposit date:2007-02-01
Release date:2007-02-13
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Dimer structure of an interfacially impaired phosphatidylinositol-specific phospholipase C.
J.Biol.Chem., 282, 2007
3BN6
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BU of 3bn6 by Molmil
Crystal Structure of the C2 Domain of Bovine Lactadherin at 1.67 Angstrom Resolution
Descriptor: Lactadherin
Authors:Shao, C, Novakovic, V.A, Head, J.F, Seaton, B.A, Gilbert, G.E.
Deposit date:2007-12-13
Release date:2007-12-25
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Crystal structure of lactadherin C2 domain at 1.7A resolution with mutational and computational analyses of its membrane-binding motif.
J.Biol.Chem., 283, 2008
2HYU
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BU of 2hyu by Molmil
Human Annexin A2 with heparin tetrasaccharide bound
Descriptor: 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, Annexin A2, CALCIUM ION
Authors:Shao, C, Head, J.F, Seaton, B.A.
Deposit date:2006-08-07
Release date:2006-09-05
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Crystallographic Analysis of Calcium-dependent Heparin Binding to Annexin A2.
J.Biol.Chem., 281, 2006
2HYW
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BU of 2hyw by Molmil
Human Annexin A2 with Calcium bound
Descriptor: Annexin A2, CALCIUM ION
Authors:Shao, C, Head, J.F, Seaton, B.A.
Deposit date:2006-08-07
Release date:2006-09-05
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystallographic Analysis of Calcium-dependent Heparin Binding to Annexin A2.
J.Biol.Chem., 281, 2006
2HYV
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BU of 2hyv by Molmil
Human Annexin A2 with heparin hexasaccharide bound
Descriptor: 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid, Annexin A2, CALCIUM ION
Authors:Shao, C, Head, J.F, Seaton, B.A.
Deposit date:2006-08-07
Release date:2006-09-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Crystallographic analysis of calcium-dependent heparin binding to annexin A2.
J.Biol.Chem., 281, 2006
4OKY
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BU of 4oky by Molmil
Crystal structure of PvuRts1I, a 5-hydroxymethylcytosine DNA restriction endonuclease
Descriptor: Restriction endonuclease PvuRts1 I
Authors:Wang, C.L, Shao, C, Zang, J.Y.
Deposit date:2014-01-23
Release date:2014-09-10
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for the substrate selectivity of PvuRts1I, a 5-hydroxymethylcytosine DNA restriction endonuclease
Acta Crystallogr.,Sect.D, 70, 2014
5J6P
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BU of 5j6p by Molmil
Crystal Structure of Mis18(17-118) from Schizosaccharomyces pombe
Descriptor: Kinetochore protein mis18, ZINC ION
Authors:Wang, C, Shao, C, Zhang, M, Zhang, X, Zang, J.
Deposit date:2016-04-05
Release date:2017-11-01
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of Mis18(17-118) from Schizosaccharomyces pombe
To Be Published
3EA3
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BU of 3ea3 by Molmil
Crystal Structure of the Y246S/Y247S/Y248S/Y251S Mutant of Phosphatidylinositol-Specific Phospholipase C from Bacillus Thuringiensis
Descriptor: 1-phosphatidylinositol phosphodiesterase, MANGANESE (II) ION
Authors:Shi, X, Shao, C, Zhang, X, Zambonelli, C, Redfied, A.G, Head, J.F, Seaton, B.A, Roberts, M.F.
Deposit date:2008-08-24
Release date:2009-04-14
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Modulation of Bacillus thuringiensis Phosphatidylinositol-specific Phospholipase C Activity by Mutations in the Putative Dimerization Interface.
J.Biol.Chem., 284, 2009
3EA2
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BU of 3ea2 by Molmil
Crystal Structure of the Myo-inositol bound Y247S/Y251S Mutant of Phosphatidylinositol-Specific Phospholipase C from Bacillus Thuringiensis
Descriptor: 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, 1-phosphatidylinositol phosphodiesterase, ZINC ION
Authors:Shi, X, Shao, C, Zhang, X, Zambonelli, C, Redfied, A.G, Head, J.F, Seaton, B.A, Roberts, M.F.
Deposit date:2008-08-24
Release date:2009-04-14
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Modulation of bacillus thuringiensis phosphatidylinositol-specific phospholipase C activity by mutations in the putative dimerization interface.
J.Biol.Chem., 284, 2009
3EA1
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BU of 3ea1 by Molmil
Crystal Structure of the Y247S/Y251S Mutant of Phosphatidylinositol-Specific Phospholipase C from Bacillus Thuringiensis
Descriptor: 1-phosphatidylinositol phosphodiesterase, ZINC ION
Authors:Shi, X, Shao, C, Zhang, X, Zambonelli, C, Redfied, A.G, Head, J.F, Seaton, B.A, Roberts, M.F.
Deposit date:2008-08-24
Release date:2009-04-14
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Modulation of bacillus thuringiensis phosphatidylinositol-specific phospholipase C activity by mutations in the putative dimerization interface.
J.Biol.Chem., 284, 2009
5CB3
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BU of 5cb3 by Molmil
Structural Insights into the Mechanism of Escherichia coli Ymdb
Descriptor: ADENOSINE-5-DIPHOSPHORIBOSE, O-acetyl-ADP-ribose deacetylase
Authors:Zhang, W, Wang, C, Song, Y, Shao, C, Zhang, X, Zang, J.
Deposit date:2015-06-30
Release date:2015-11-04
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural insights into the mechanism of Escherichia coli YmdB: A 2'-O-acetyl-ADP-ribose deacetylase
J.Struct.Biol., 192, 2015
5CB5
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BU of 5cb5 by Molmil
Structural Insights into the Mechanism of Escherichia coli Ymdb
Descriptor: ACETATE ION, ADENOSINE-5-DIPHOSPHORIBOSE, O-acetyl-ADP-ribose deacetylase, ...
Authors:Zhang, W, Wang, C, Song, Y, Shao, C, Zhang, X, Zang, J.
Deposit date:2015-06-30
Release date:2015-11-04
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural insights into the mechanism of Escherichia coli YmdB: A 2'-O-acetyl-ADP-ribose deacetylase
J.Struct.Biol., 192, 2015
5CMS
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BU of 5cms by Molmil
Structural Insights into the Mechanism of Escherichia coli Ymdb
Descriptor: ADENOSINE-5-DIPHOSPHORIBOSE, O-acetyl-ADP-ribose deacetylase, SULFATE ION
Authors:Zhang, W, Wang, C, Song, Y, Shao, C, Zhang, X, Zang, J.
Deposit date:2015-07-17
Release date:2015-11-04
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.98 Å)
Cite:Structural insights into the mechanism of Escherichia coli YmdB: A 2'-O-acetyl-ADP-ribose deacetylase
J.Struct.Biol., 192, 2015
4IFS
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BU of 4ifs by Molmil
Crystal structure of the hSSRP1 Middle domain
Descriptor: CHLORIDE ION, FACT complex subunit SSRP1
Authors:Zhang, W.J, Zeng, F.X, Shao, C, Liu, Y.W, Niu, L.W, Li, X, Teng, M.K.
Deposit date:2012-12-15
Release date:2014-01-29
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Crystal structure of the hSSRP1 Middle domain
To be Published
5QD7
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BU of 5qd7 by Molmil
Crystal structure of BACE complex with BMC014
Descriptor: (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1
Authors:Rondeau, J.M, Shao, C, Yang, H, Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
Last modified:2021-02-10
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
5Q1B
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BU of 5q1b by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
Descriptor: 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
Authors:Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0I
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BU of 5q0i by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
Descriptor: 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
Authors:Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0Q
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BU of 5q0q by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
Descriptor: 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
Authors:Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q13
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BU of 5q13 by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
Descriptor: (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
Authors:Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0M
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BU of 5q0m by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
Descriptor: 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
Authors:Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0W
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BU of 5q0w by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
Descriptor: 4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid, Bile acid receptor, cDNA FLJ76652, ...
Authors:Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q12
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BU of 5q12 by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
Descriptor: 2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
Authors:Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
Descriptor: (2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
Authors:Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
Descriptor: 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
Authors:Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite: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
Descriptor: (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
Authors:Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite: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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