Structure of PDB 8v8e Chain B Binding Site BS01

Receptor Information
>8v8e Chain B (length=187) 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]
RKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPN
YEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKF
VRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNID
YDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQT
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 chain8v8e Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8v8e Visualizing the active site oxyanion loop transition upon ensitrelvir binding and transient dimerization of SARS-CoV-2 main protease.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T25 T26 H41 F140 L141 G143 S144 C145 H163 H164 M165 E166 H172 D187
Binding residue
(residue number reindexed from 1)		T22 T23 H38 F137 L138 G140 S141 C142 H160 H161 M162 E163 H169 D184
Annotation score1
Enzymatic activity
Enzyme Commision number 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.-
External links
PDB RCSB:8v8e, PDBe:8v8e, PDBj:8v8e
PDBsum8v8e
PubMed38762033
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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