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
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5Q10
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide | | 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
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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
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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
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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
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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
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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
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3S3X
 | | Structure of chicken acid-sensing ion channel 1 AT 3.0 A resolution in complex with psalmotoxin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Amiloride-sensitive cation channel 2, neuronal, ... | | Authors: | Dawson, R.J.P, Benz, J, Stohler, P, Tetaz, T, Joseph, C, Huber, S, Schmid, G, Huegin, D, Pflimlin, P, Trube, G, Rudolph, M.G, Hennig, M, Ruf, A. | | Deposit date: | 2011-05-18 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Structure of the Acid-sensing ion channel 1 in complex with the gating modifier Psalmotoxin 1.
Nat Commun, 3, 2012
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6FER
 | | Crystal Structure of human DDR2 kinase in complex with 2-[4,5-difluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide | | Descriptor: | 2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, Discoidin domain-containing receptor 2 | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-03 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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5M6Q
 | | Crystal Structure of Kutzneria albida transglutaminase | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Steffen, W, Benz, J, Rudolph, M.G. | | Deposit date: | 2016-10-25 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of a microbial transglutaminase enabling highly site-specific labeling of proteins.
J. Biol. Chem., 292, 2017
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1HQ8
 | | CRYSTAL STRUCTURE OF THE MURINE NK CELL-ACTIVATING RECEPTOR NKG2D AT 1.95 A | | Descriptor: | NKG2-D | | Authors: | Wolan, D.W, Teyton, L, Rudolph, M.G, Villmow, B, Bauer, S, Busch, D.H, Wilson, I.A. | | Deposit date: | 2000-12-14 | | Release date: | 2001-03-07 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of the murine NK cell-activating receptor NKG2D at 1.95 A.
Nat.Immunol., 2, 2001
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2AFY
 | | Formylglycine generating enzyme C341S mutant | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Sulfatase modifying factor 1 | | Authors: | Roeser, D, Rudolph, M.G. | | Deposit date: | 2005-07-26 | | Release date: | 2005-12-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | A general binding mechanism for all human sulfatases by the formylglycine-generating enzyme
Proc.Natl.Acad.Sci.Usa, 103, 2006
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2AII
 | | wild-type Formylglycine generating enzyme reacted with iodoacetamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETAMIDE, CALCIUM ION, ... | | Authors: | Roeser, D, Rudolph, M.G. | | Deposit date: | 2005-07-29 | | Release date: | 2005-12-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | A general binding mechanism for all human sulfatases by the formylglycine-generating enzyme
Proc.Natl.Acad.Sci.Usa, 103, 2006
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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
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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
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4PYN
 | | Humanized rat COMT in complex with SAH | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, POTASSIUM ION, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4PYL
 | | Humanized rat COMT in complex with sinefungin, Mg2+, and tolcapone | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, SINEFUNGIN, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4PYK
 | | human COMT, double domain swap | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4PYM
 | | humanized rat apo-COMT bound to sulphate | | Descriptor: | Catechol O-methyltransferase, POTASSIUM ION, SULFATE ION | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4PYI
 | | human apo COMT | | Descriptor: | Catechol O-methyltransferase, SODIUM ION | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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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
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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
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5HZ6
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5HZ9
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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
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