Brand  (β version)

PDB ID: 6F6R

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Ligands
Code Name Style Show Link
CVE (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 PoSSuM
SO4 Sulfate ion PoSSuM
Non-standard Residues
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Structure summary

Code : 6F6R   PDBj   RCSB PDB   PDBe
Header : HYDROLASE
Title : 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
Release Data : 2018-05-02
Compound :
mol_id molecule chains synonym
1 Caspase-1 A CASP-1,Interleukin-1 beta convertase,IL-1BC,Interleukin-1 beta-converting enzyme,IL-1 beta-converting enzyme,p45
ec: 3.4.22.36
mol_id molecule chains synonym
2 Caspase-1 B CASP-1,Interleukin-1 beta convertase,IL-1BC,Interleukin-1 beta-converting enzyme,IL-1 beta-converting enzyme,p45
ec: 3.4.22.36
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: CASP1, IL1BC, IL1BCE
mol_id organism_scientific organism_common expression_system
2 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: CASP1, IL1BC, IL1BCE
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.
Keywords : caspase-1, nanomolar inhibitor, inflammatory diseases, sp3 hybridization, HYDROLASE
Exp. method : X-RAY DIFFRACTION ( 1.80 Å )
Citation :

Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne.

Fournier, J.F.,Clary, L.,Chambon, S.  et al.
(2018)  J. Med. Chem.  61 : 4030 - 4051

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

Reaction

Chain : B
UniProt : P29466 (CASP1_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
Strict requirement for an Asp residue at position P1 and has a preferred cleavage sequence of Tyr-Val-Ala-Asp-|-. 3.4.22.36 PubMed:1574116, PubMed:22464733
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