Structure of PDB 7l11 Chain A Binding Site BS01

Receptor Information
>7l11 Chain A (length=306) 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]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVTFQ
Ligand information
Ligand IDXF1
InChIInChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3
InChIKeyKFGXONJZGIXSGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N
CACTVS 3.385CCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N
ACDLabs 12.01C2=C(c1c(C#N)cccc1)C=C(C(=O)N2c3cccnc3)c4cc(cc(OCCC)c4)Cl
FormulaC26 H20 Cl N3 O2
Name2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
ChEMBLCHEMBL4853536
DrugBank
ZINC
PDB chain7l11 Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7l11 Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 L141 N142 G143 C145 H163 M165 E166 D187 R188 Q192
Binding residue
(residue number reindexed from 1)		H41 M49 F140 L141 N142 G143 C145 H163 M165 E166 D187 R188 Q192
Annotation score1
Binding affinityBindingDB: IC50=140nM,EC50=1510nM
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.-
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:7l11, PDBe:7l11, PDBj:7l11
PDBsum7l11
PubMed33786375
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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