5Q1D
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide, 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: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.89 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
|
|
5Q0J
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-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 (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
|
|
5Q0X
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ylic 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: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.26 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
|
|
5Q15
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (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 | 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: | 2024-05-22 | 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
|
|
5Q0T
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | 2-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxamide, 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: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.14 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
|
|
5Q11
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide | 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: | 2024-05-22 | 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
|
|
5Q18
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (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 | 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: | 2024-05-22 | 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
|
|
8OFB
| Crystal Structure of T. maritima reverse gyrase with a minimal latch, hexagonal form | Descriptor: | CHLORIDE ION, HEXAETHYLENE GLYCOL, Reverse gyrase, ... | Authors: | Klostermeier, D, Rasche, R, Mhaindarkar, V, Kummel, D, Rudolph, M.G. | Deposit date: | 2023-03-15 | Release date: | 2023-04-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structure of reverse gyrase with a minimal latch that supports ATP-dependent positive supercoiling without specific interactions with the topoisomerase domain. Acta Crystallogr D Struct Biol, 79, 2023
|
|
8S1K
| Crystal Structure of human FABP4 in complex with 2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline | Descriptor: | (6~{S})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | Authors: | Ehler, A, Benz, J, Obst-Sander, U, Rudolph, M.G. | Deposit date: | 2024-02-15 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Crystal Structure of a human FABP4 complex To be published
|
|
1S8F
| |
5HZ5
| |
5HZ6
| |
5HZ9
| |
5HZ8
| FABP4_3 in complex with 6,8-Dichloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid | Descriptor: | 6,8-dichloro-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | Authors: | Ehler, A, Rudolph, M.G. | Deposit date: | 2016-02-02 | Release date: | 2016-12-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors. Bioorg. Med. Chem. Lett., 26, 2016
|
|
5IO9
| X-RAY STRUCTURE OF THE N-TERMINAL DOMAIN OF HUMAN DOUBLECORTIN | Descriptor: | Neuronal migration protein doublecortin | Authors: | Ruf, A, Benz, J, Burger, D, D'Arcy, B, Debulpaep, M, Di Lello, P, Fry, D, Huber, W, Kremer, T, Laeremans, T, Matile, H, Ross, A, Rudolph, M.G, Rufer, A.C, Sharma, A, Steinmetz, M.O, Steyaert, J, Schoch, G, Stihle, M, Thoma, R. | Deposit date: | 2016-03-08 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal Structures of the Human Doublecortin C- and N-terminal Domains in Complex with Specific Antibodies. J.Biol.Chem., 291, 2016
|
|
5IP4
| X-RAY STRUCTURE OF THE C-TERMINAL DOMAIN OF HUMAN DOUBLECORTIN | Descriptor: | Neuronal migration protein doublecortin, XA4551 NANOBODY AGAINST C-DCX | Authors: | Ruf, A, Benz, J, Burger, D, D'Arcy, B, Debulpaep, M, Di Lello, P, Fry, D, Huber, W, Kremer, T, Laeremans, T, Matile, H, Ross, A, Rudolph, M.G, Rufer, A.C, Sharma, A, Steinmetz, M.O, Steyaert, J, Schoch, G, Stihle, M, Thoma, R. | Deposit date: | 2016-03-09 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Crystal Structures of the Human Doublecortin C- and N-terminal Domains in Complex with Specific Antibodies. J.Biol.Chem., 291, 2016
|
|
6QZH
| Structure of the human CC Chemokine Receptor 7 in complex with the intracellular allosteric antagonist Cmp2105 and the insertion protein Sialidase NanA | Descriptor: | 3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide, C-C chemokine receptor type 7,Sialidase A,C-C chemokine receptor type 7, D(-)-TARTARIC ACID, ... | Authors: | Jaeger, K, Bruenle, S, Weinert, T, Guba, W, Muehle, J, Miyazaki, T, Weber, M, Furrer, A, Haenggi, N, Tetaz, T, Huang, C.Y, Mattle, D, Vonach, J.M, Gast, A, Kuglstatter, A, Rudolph, M.G, Nogly, P, Benz, J, Dawson, R.J.P, Standfuss, J. | Deposit date: | 2019-03-11 | Release date: | 2019-09-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis for Allosteric Ligand Recognition in the Human CC Chemokine Receptor 7. Cell, 178, 2019
|
|
8ARU
| |
4JS1
| crystal structure of human Beta-galactoside alpha-2,6-sialyltransferase 1 in complex with cytidine and phosphate | Descriptor: | 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, Beta-galactoside alpha-2,6-sialyltransferase 1, PHOSPHATE ION, ... | Authors: | Kuhn, B, Benz, J, Greif, M, Engel, A.M, Sobek, H, Rudolph, M.G. | Deposit date: | 2013-03-22 | Release date: | 2013-07-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | The structure of human alpha-2,6-sialyltransferase reveals the binding mode of complex glycans. Acta Crystallogr.,Sect.D, 69, 2013
|
|
4JS2
| Crystal structure of human Beta-galactoside alpha-2,6-sialyltransferase 1 in complex with CMP | Descriptor: | Beta-galactoside alpha-2,6-sialyltransferase 1, CYTIDINE-5'-MONOPHOSPHATE, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Kuhn, B, Benz, J, Greif, M, Engel, A.M, Sobek, H, Rudolph, M.G. | Deposit date: | 2013-03-22 | Release date: | 2013-07-31 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The structure of human alpha-2,6-sialyltransferase reveals the binding mode of complex glycans. Acta Crystallogr.,Sect.D, 69, 2013
|
|
5EDE
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c(cc(s1)C(NCC2OCCC2)=O)c(nn3c4ccc(cc4)Cl)C, micromolar IC50=0.217 | Descriptor: | 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ... | Authors: | Joseph, C, Rudolph, M.G. | Deposit date: | 2015-10-21 | Release date: | 2016-03-09 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
|
|
5EDH
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n4c(C)n1c(nc(n1)CCc2nc(nn2C)N3CCCC3)c(c4)CC, micromolar IC50=0.0037753 | Descriptor: | 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Rudolph, M.G. | Deposit date: | 2015-10-21 | Release date: | 2016-03-09 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
|
|
4NSY
| Wild-type lysobacter enzymogenes lysc endoproteinase covalently inhibited by TLCK | Descriptor: | CALCIUM ION, CHLORIDE ION, Lysyl endopeptidase, ... | Authors: | Asztalos, P, Muller, A, Holke, W, Sobek, H, Rudolph, M.G. | Deposit date: | 2013-11-29 | Release date: | 2014-04-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Atomic resolution structure of a lysine-specific endoproteinase from Lysobacter enzymogenes suggests a hydroxyl group bound to the oxyanion hole. Acta Crystallogr.,Sect.D, 70, 2014
|
|
4NSV
| Lysobacter enzymogenes lysc endoproteinase K30R mutant covalently inhibited by TLCK | Descriptor: | CHLORIDE ION, Lysyl endopeptidase, N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide (Bound Form), ... | Authors: | Asztalos, P, Muller, A, Holke, W, Sobek, H, Rudolph, M.G. | Deposit date: | 2013-11-29 | Release date: | 2014-04-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.9 Å) | Cite: | Atomic resolution structure of a lysine-specific endoproteinase from Lysobacter enzymogenes suggests a hydroxyl group bound to the oxyanion hole. Acta Crystallogr.,Sect.D, 70, 2014
|
|
4P7G
| Rat apo-COMT, phosphate bound | Descriptor: | Catechol O-methyltransferase, PHOSPHATE ION, POTASSIUM ION | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2014-03-27 | Release date: | 2014-06-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
|
|