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; PubMed: 29648825; DOI: 10.1021/acs.jmedchem.8b00067

Experimental method

X-RAY DIFFRACTION (1.8 Å)