5MMV

Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1)

Summary for 5MMV

• Entry DOI: 10.2210/pdb5mmv/pdb
• Descriptor: Caspase-1, (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid, ... (4 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: 30916.58

Authors

Brethon, A.,Chantalat, L.,Christin, O.,Clary, L.,Fournier, J.F.,Gastreich, M.,Harris, C.,Pascau, J.,Isabet, T.,Rodeschin, V.,Thoreau, E.,Roche, D. (deposition date: 2016-12-12, release date: 2017-12-20)

• Primary citation: Brethon, A.,Chantalat, L.,Christin, O.,Clary, L.,Fournier, J.F.,Gastreich, M.,Harris, C.,Pascau, J.,Isabet, T.,Rodeschin, V.,Thoreau, E.,Roche, D.; Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1); To Be Published,

Experimental method

X-RAY DIFFRACTION (2.15 Å)