5MTK

Crystal structure of human Caspase-1 with (3S,6S,10aS)-N-((2S,3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-6-(isoquinoline-1-carboxamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide (PGE-3935199)

Summary for 5MTK

• Entry DOI: 10.2210/pdb5mtk/pdb
• Descriptor: Caspase-1, (3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-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: 30873.51

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: 2017-01-09, release date: 2018-02-28)

• 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.; Playing against the odds: scaffold hopping from 3D-fragments; To Be Published,

Experimental method

X-RAY DIFFRACTION (2.53 Å)