7GQT
| Crystal Structure of Werner helicase fragment 517-945 in complex with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, MAGNESIUM ION, ... | Authors: | Classen, M, Benz, J, Brugger, D, Rudolph, M.G. | Deposit date: | 2023-10-19 | Release date: | 2024-05-01 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Chemoproteomic discovery of a covalent allosteric inhibitor of WRN helicase. Nature, 629, 2024
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7GQU
| Crystal Structure of Werner helicase fragment 517-945 in covalent complex with N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, GLYCEROL, ... | Authors: | Classen, M, Benz, J, Brugger, D, Tagliente, O, Rudolph, M.G. | Deposit date: | 2023-10-19 | Release date: | 2024-05-01 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Chemoproteomic discovery of a covalent allosteric inhibitor of WRN helicase. Nature, 629, 2024
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6EZP
| CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1, GLYCEROL | Authors: | Banner, D.W, Benz, J, Kuglstatter, A. | Deposit date: | 2017-11-16 | Release date: | 2018-04-11 | Last modified: | 2018-05-09 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
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6EZX
| CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1 | Authors: | Banner, D.W, Benz, J, Kuglstatter, A. | Deposit date: | 2017-11-16 | Release date: | 2018-04-11 | Last modified: | 2018-05-09 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
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6GHG
| Variable heavy - variable light domain and Fab-arm CrossMabs with charged residue exchanges | Descriptor: | Fab heavy chain, Fab light chain, HEXAETHYLENE GLYCOL, ... | Authors: | Regula, J, Imhof-Jung, S, Molhoj, M, Benz, J, Ehler, A, Bujotzek, A, Schaefer, W, Klein, C. | Deposit date: | 2018-05-07 | Release date: | 2018-09-12 | Last modified: | 2018-12-05 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Variable heavy-variable light domain and Fab-arm CrossMabs with charged residue exchanges to enforce correct light chain assembly. Protein Eng. Des. Sel., 31, 2018
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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
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4PYQ
| Humanized rat apo-COMT in complex with a ureido-benzamidine | Descriptor: | 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide, ACETATE ION, CHLORIDE 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 (1.39 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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3MNO
| Crystal structure of the agonist form of mouse glucocorticoid receptor stabilized by (A611V, F608S) mutations at 1.55A | Descriptor: | DEXAMETHASONE, GLYCEROL, Glucocorticoid receptor, ... | Authors: | Schoch, G.A, Seitz, T, Benz, J, Banner, D, Stihle, M, D'Arcy, B, Thoma, R, Sterner, R, Hennig, M, Ruf, A. | Deposit date: | 2010-04-22 | Release date: | 2010-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Enhancing the stability and solubility of the glucocorticoid receptor ligand-binding domain by high-throughput library screening. J.Mol.Biol., 403, 2010
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3MNE
| Crystal structure of the agonist form of mouse glucocorticoid receptor stabilized by F608S mutation at 1.96A | Descriptor: | DEXAMETHASONE, GLYCEROL, Glucocorticoid receptor, ... | Authors: | Schoch, G.A, Seitz, T, Benz, J, Banner, D, Stihle, M, D'Arcy, B, Thoma, R, Sterner, R, Hennig, M, Ruf, A. | Deposit date: | 2010-04-21 | Release date: | 2010-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Enhancing the stability and solubility of the glucocorticoid receptor ligand-binding domain by high-throughput library screening. J.Mol.Biol., 403, 2010
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3ODI
| Crystal structure of cyclophilin A in complex with Voclosporin E-ISA247 | Descriptor: | Cyclophilin A, Voclosporin | Authors: | Kuglstatter, A, Stihle, M, Benz, J, Hennig, M. | Deposit date: | 2010-08-11 | Release date: | 2011-02-16 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for the cyclophilin A binding affinity and immunosuppressive potency of E-ISA247 (voclosporin). Acta Crystallogr.,Sect.D, 67, 2011
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3ODL
| Crystal structure of cyclophilin A in complex with Voclosporin Z-ISA247 | Descriptor: | Cyclophilin A, Voclosporin | Authors: | Kuglstatter, A, Stihle, M, Benz, J, Hennig, M. | Deposit date: | 2010-08-11 | Release date: | 2011-02-16 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Structural basis for the cyclophilin A binding affinity and immunosuppressive potency of E-ISA247 (voclosporin). Acta Crystallogr.,Sect.D, 67, 2011
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3MNP
| Crystal structure of the agonist form of mouse glucocorticoid receptor stabilized by (A611V, V708A, E711G) mutations at 1.50A | Descriptor: | DEXAMETHASONE, GLYCEROL, Glucocorticoid receptor, ... | Authors: | Schoch, G.A, Seitz, T, Benz, J, Banner, D, Stihle, M, D'Arcy, B, Thoma, R, Sterner, R, Hennig, M, Ruf, A. | Deposit date: | 2010-04-22 | Release date: | 2010-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Enhancing the stability and solubility of the glucocorticoid receptor ligand-binding domain by high-throughput library screening. J.Mol.Biol., 403, 2010
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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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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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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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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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4P7F
| Mouse apo-COMT | Descriptor: | Catechol O-methyltransferase, HYDROGENPHOSPHATE ION, PHOSPHATE ION, ... | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2014-03-27 | Release date: | 2014-06-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4P7K
| Rat COMT in complex with sinefungin | Descriptor: | ACETATE ION, Catechol O-methyltransferase, L(+)-TARTARIC ACID, ... | 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 (1.22 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4P7J
| Rat apo-COMT sulfate bound | 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: | 2014-06-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.45 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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4PYJ
| human apo-COMT, single 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 (1.9 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYO
| Humanized rat COMT bound to SAH, semi-holo form | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, 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 (2.1 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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1W6J
| Structure of human OSC in complex with Ro 48-8071 | Descriptor: | LANOSTEROL SYNTHASE, TETRADECANE, [4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE, ... | Authors: | Thoma, R, Schulz-Gasch, T, D'Arcy, B, Benz, J, Aebi, J, Dehmlow, H, Hennig, M, Ruf, A. | Deposit date: | 2004-08-18 | Release date: | 2004-10-29 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Insight Into Steroid Scaffold Formation from the Structure of Human Oxidosqualene Cyclase Nature, 432, 2004
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2DEB
| Crystal structure of rat carnitine palmitoyltransferase 2 in space group C2221 | Descriptor: | COENZYME A, Carnitine O-palmitoyltransferase II, mitochondrial, ... | Authors: | Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M. | Deposit date: | 2006-02-10 | Release date: | 2007-02-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The crystal structure of carnitine palmitoyltransferase 2 and implications for diabetes treatment Structure, 14, 2006
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