Structure of PDB 7s4b Chain A Binding Site BS01

Receptor Information
>7s4b 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 ID87H
InChIInChI=1S/C18H15FN2O/c1-12(13-6-4-7-15(19)9-13)18(22)21-17-11-20-10-14-5-2-3-8-16(14)17/h2-12H,1H3,(H,21,22)/t12-/m1/s1
InChIKeyYZVOKFXROIBJSM-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](C(=O)Nc1cncc2ccccc12)c3cccc(F)c3
ACDLabs 12.01Fc1cccc(c1)C(C)C(=O)Nc1cncc2ccccc21
CACTVS 3.385C[CH](C(=O)Nc1cncc2ccccc12)c3cccc(F)c3
OpenEye OEToolkits 2.0.7CC(c1cccc(c1)F)C(=O)Nc2cncc3c2cccc3
OpenEye OEToolkits 2.0.7C[C@H](c1cccc(c1)F)C(=O)Nc2cncc3c2cccc3
FormulaC18 H15 F N2 O
Name(2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide
ChEMBL
DrugBank
ZINC
PDB chain7s4b Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7s4b Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 L141 N142 C145 H163 M165 E166 D187 R188
Binding residue
(residue number reindexed from 1)		H41 M49 F140 L141 N142 C145 H163 M165 E166 D187 R188
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.-
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:7s4b, PDBe:7s4b, PDBj:7s4b
PDBsum7s4b
PubMed35434531
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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