Structure of PDB 8hus Chain B Binding Site BS01

Receptor Information
>8hus Chain B (length=298) Species: 694009 (Severe acute respiratory syndrome-related coronavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLN
PNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKY
KFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFN
IDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTIT
LNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILG
PLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQ
Ligand information
Ligand ID7YY
InChIInChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
InChIKeyQMPBBNUOBOFBFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cnc(CN2C(=O)N=C(Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(F)c(F)cc5F)C2=O)n1
OpenEye OEToolkits 2.0.7Cn1cc2cc(c(cc2n1)Cl)NC3=NC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C
FormulaC22 H17 Cl F3 N9 O2
Name6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
ChEMBLCHEMBL5183847
DrugBank
ZINC
PDB chain8hus Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8hus Crystal structure of SARS main protease in complex with S217622
Resolution1.97 Å
Binding residue
(original residue number in PDB)		T25 T26 H41 F140 L141 G143 S144 C145 H163 H164 M165 E166 D187 R188 Q189
Binding residue
(residue number reindexed from 1)		T24 T25 H40 F139 L140 G142 S143 C144 H162 H163 M164 E165 D186 R187 Q188
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.-
2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
2.7.7.50: mRNA guanylyltransferase.
3.1.13.-
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0019082 viral protein processing

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8hus, PDBe:8hus, PDBj:8hus
PDBsum8hus
PubMed37421945
UniProtP0C6X7|R1AB_SARS Replicase polyprotein 1ab (Gene Name=rep)

[Back to BioLiP]