3OIY
| Helicase domain of reverse gyrase from Thermotoga maritima | Descriptor: | CHLORIDE ION, PYROPHOSPHATE 2-, reverse gyrase helicase domain | Authors: | Rudolph, M.G, Klostermeier, D. | Deposit date: | 2010-08-20 | Release date: | 2010-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | The latch modulates nucleotide and DNA binding to the helicase-like domain of Thermotoga maritima reverse gyrase and is required for positive DNA supercoiling. Nucleic Acids Res., 39, 2011
|
|
3OMK
| |
3OKH
| |
1LK2
| 1.35A crystal structure of H-2Kb complexed with the GNYSFYAL peptide | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Luz, J.G, Rudolph, M.G, Wilson, I.A, Eisen, H. | Deposit date: | 2002-04-23 | Release date: | 2003-11-11 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | A peptide that antagonizes TCR-mediated reactions with both syngeneic and allogeneic agonists: functional and structural aspects. J.Immunol., 172, 2004
|
|
1Y1E
| human formylglycine generating enzyme | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C-alpha-formyglycine-generating enzyme, CALCIUM ION | Authors: | Rudolph, M.G, Dickmanns, A, Ficner, R. | Deposit date: | 2004-11-18 | Release date: | 2005-05-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Molecular basis for multiple sulfatase deficiency and mechanism for formylglycine generation of the human formylglycine-generating enzyme. Cell(Cambridge,Mass.), 121, 2005
|
|
1Y1I
| hyuman formylglycine generating enzyme, reduced form | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, C-alpha-formyglycine-generating enzyme, CALCIUM ION | Authors: | Rudolph, M.G, Dickmanns, A, Ficner, R. | Deposit date: | 2004-11-18 | Release date: | 2005-05-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Molecular basis for multiple sulfatase deficiency and mechanism for formylglycine generation of the human formylglycine-generating enzyme. Cell(Cambridge,Mass.), 121, 2005
|
|
1Y1G
| Human formylglycine generating enzyme, double sulfonic acid form | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, C-alpha-formyglycine-generating enzyme, CALCIUM ION | Authors: | Rudolph, M.G, Dickmanns, A, Ficner, R. | Deposit date: | 2004-11-18 | Release date: | 2005-05-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Molecular basis for multiple sulfatase deficiency and mechanism for formylglycine generation of the human formylglycine-generating enzyme. Cell(Cambridge,Mass.), 121, 2005
|
|
1Y1F
| human formylglycine generating enzyme with cysteine sulfenic acid | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, C-alpha-formyglycine-generating enzyme, CALCIUM ION | Authors: | Rudolph, M.G, Dickmanns, A, Ficner, R. | Deposit date: | 2004-11-18 | Release date: | 2005-05-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular basis for multiple sulfatase deficiency and mechanism for formylglycine generation of the human formylglycine-generating enzyme. Cell(Cambridge,Mass.), 121, 2005
|
|
1Y1H
| human formylglycine generating enzyme, oxidised Cys refined as hydroperoxide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, C-alpha-formyglycine-generating enzyme, HYDROGEN PEROXIDE, ... | Authors: | Rudolph, M.G, Dickmanns, A, Ficner, R. | Deposit date: | 2004-11-18 | Release date: | 2005-05-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Molecular basis for multiple sulfatase deficiency and mechanism for formylglycine generation of the human formylglycine-generating enzyme. Cell(Cambridge,Mass.), 121, 2005
|
|
1Y1J
| human formylglycine generating enzyme, sulfonic acid/desulfurated form | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, C-alpha-formyglycine-generating enzyme, ... | Authors: | Rudolph, M.G, Dickmanns, A, Ficner, R. | Deposit date: | 2004-11-18 | Release date: | 2005-05-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Molecular basis for multiple sulfatase deficiency and mechanism for formylglycine generation of the human formylglycine-generating enzyme. Cell(Cambridge,Mass.), 121, 2005
|
|
1Z70
| 1.15A resolution structure of the formylglycine generating enzyme FGE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, C-alpha-formyglycine-generating enzyme, ... | Authors: | Rudolph, M.G. | Deposit date: | 2005-03-23 | Release date: | 2005-07-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | De novo calcium/sulfur SAD phasing of the human formylglycine-generating enzyme using in-house data. Acta Crystallogr.,Sect.D, 61, 2005
|
|
2B9X
| |
2BAC
| Crystal structure of CLA-producing fatty acid isomerase from P. acnes | Descriptor: | (11E,13E,15Z)-OCTADECA-11,13,15-TRIENOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, ... | Authors: | Rudolph, M.G, Liavonchanka, A. | Deposit date: | 2005-10-14 | Release date: | 2006-01-31 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure and mechanism of the Propionibacterium acnes polyunsaturated fatty acid isomerase Proc.Natl.Acad.Sci.Usa, 103, 2006
|
|
5Q1B
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
|
|
5Q0O
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide, Bile acid receptor, CHLORIDE ION, ... | 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
|
|
5Q14
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | 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 | 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 (1.85 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
|
|