5Q1I
 
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | 3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-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: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.95 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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5QU6
 | | Crystal Structure of swapped human Nck SH3.1 domain, 1.8A, triclinic | | Descriptor: | Cytoplasmic protein NCK1 | | Authors: | Rudolph, M.G. | | Deposit date: | 2019-12-13 | | Release date: | 2020-02-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.816 Å) | | Cite: | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
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5QU8
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5QU3
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5QUA
 | | Crystal Structure of swapped human Nck SH3.1 domain, 1.5A, C2221 | | Descriptor: | Cytoplasmic protein NCK1 | | Authors: | Rudolph, M.G. | | Deposit date: | 2019-12-13 | | Release date: | 2020-02-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
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5QU2
 | | Crystal Structure of human Nck SH3.1 in complex with peptide PPPVPNPDY | | Descriptor: | ACE-PRO-PRO-PRO-VAL-PRO-ASN-PRO-ASP-TYR-NH2, Cytoplasmic protein NCK1, SULFATE ION | | Authors: | Rudolph, M.G. | | Deposit date: | 2019-12-13 | | Release date: | 2020-02-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
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5QU7
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5QU4
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4EYW
 | | Crystal structure of rat carnitine palmitoyltransferase 2 in complex with 1-[(R)-2-(3,4-Dihydro-1H-isoquinoline-2-carbonyl)-piperidin-1-yl]-2-phenoxy-ethanone | | Descriptor: | 1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone, Carnitine O-palmitoyltransferase 2, mitochondrial, ... | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Rufer, A, Joseph, C. | | Deposit date: | 2012-05-02 | | Release date: | 2013-04-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.885 Å) | | Cite: | Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.
FEBS Open Bio, 3, 2013
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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: | 2023-06-07 | | 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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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
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8ARU
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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: | 2023-11-08 | | 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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1G6R
 | | A FUNCTIONAL HOT SPOT FOR ANTIGEN RECOGNITION IN A SUPERAGONIST TCR/MHC COMPLEX | | Descriptor: | ALPHA T CELL RECEPTOR, BETA T CELL RECEPTOR, BETA-2 MICROGLOBULIN, ... | | Authors: | Degano, M, Garcia, K.C, Apostolopoulos, V, Rudolph, M.G, Teyton, L, Wilson, I.A. | | Deposit date: | 2000-11-07 | | Release date: | 2000-11-15 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A functional hot spot for antigen recognition in a superagonist TCR/MHC complex.
Immunity, 12, 2000
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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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3NWE
 | | Rat COMT in complex with a methylated desoxyribose bisubstrate-containing inhibitor avoids hydroxyl group | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R)-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]benzamide, CHLORIDE ION, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-07-09 | | Release date: | 2011-08-03 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
Acta Crystallogr.,Sect.D, 68, 2012
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5EDE
 | | human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A | | 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 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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5EDH
 | | human PDE10A, 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, 2.03A, H3, Rfree=22.7% | | 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: | 2016-05-25 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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5EDI
 | | human PDE10A, 6-Chloro-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine, 2.20A, H3, Rfree=23.5% | | Descriptor: | 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Rudolph, M.G. | | Deposit date: | 2015-10-21 | | Release date: | 2016-03-09 | | Last modified: | 2016-05-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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5EDG
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1S8F
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3U81
 | | Crystal structure of a SAH-bound semi-holo form of rat Catechol-O-methyltransferase | | Descriptor: | Catechol O-methyltransferase, POTASSIUM ION, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2011-10-15 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors.
Acta Crystallogr.,Sect.D, 68, 2012
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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
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