6F6R
Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide
Summary for 6F6R
Entry DOI | 10.2210/pdb6f6r/pdb |
Descriptor | Caspase-1, (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid, SULFATE ION, ... (5 entities in total) |
Functional Keywords | caspase-1, nanomolar inhibitor, inflammatory diseases, sp3 hybridization, hydrolase |
Biological source | Homo sapiens (Human) More |
Cellular location | Cytoplasm: P29466 P29466 |
Total number of polymer chains | 2 |
Total formula weight | 31029.42 |
Authors | Fournier, J.F.,Clary, L.,Chambon, S.,Dumais, L.,Harris, C.S.,Millois-Barbuis, C.,Pierre, R.,Talano, S.,Thoreau, E.,Aubert, J.,Aurelly, M.,Bouix-Peter, C.,Brethon, A.,Chantalat, L.,Christin, O.,Comino, C.,El-Bazbouz, G.,Ghilini, A.L.,Isabet, T.,Lardy, C.,Luzy, A.P.,Mathieu, C.,Mebrouk, K.,Orfila, D.,Pascau, J.,Reverse, K.,Roche, D.,Rodeschini, V.,Hennequin, L.F. (deposition date: 2017-12-06, release date: 2018-05-02, Last modification date: 2018-05-23) |
Primary citation | Fournier, J.F.,Clary, L.,Chambon, S.,Dumais, L.,Harris, C.S.,Millois, C.,Pierre, R.,Talano, S.,Thoreau, E.,Aubert, J.,Aurelly, M.,Bouix-Peter, C.,Brethon, A.,Chantalat, L.,Christin, O.,Comino, C.,El-Bazbouz, G.,Ghilini, A.L.,Isabet, T.,Lardy, C.,Luzy, A.P.,Mathieu, C.,Mebrouk, K.,Orfila, D.,Pascau, J.,Reverse, K.,Roche, D.,Rodeschini, V.,Hennequin, L.F. Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne. J. Med. Chem., 61:4030-4051, 2018 Cited by PubMed: 29648825DOI: 10.1021/acs.jmedchem.8b00067 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.8 Å) |
Structure validation
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