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) |
Structure validation
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