Structure of PDB 8hur Chain B Binding Site BS01

Receptor Information
>8hur Chain B (length=298) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNP
NYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYK
FVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNI
DYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITV
NVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGP
LSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
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 chain8hur Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hur Crystal structure of SARS-Cov-2 main protease in complex with S217622
Resolution1.64 Å
Binding residue
(original residue number in PDB)		T24 T25 T26 H41 F140 L141 N142 G143 S144 C145 H163 H164 M165 E166 D187 R188 Q189
Binding residue
(residue number reindexed from 1)		T22 T23 T24 H39 F138 L139 N140 G141 S142 C143 H161 H162 M163 E164 D185 R186 Q187
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.50: mRNA guanylyltransferase.
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0019082 viral protein processing

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Molecular Function
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Biological Process
External links
PDB RCSB:8hur, PDBe:8hur, PDBj:8hur
PDBsum8hur
PubMed37421945
UniProtP0DTC1|R1A_SARS2 Replicase polyprotein 1a

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