Structure of PDB 7gfc Chain A Binding Site BS01

Receptor Information
>7gfc Chain A (length=304) 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
SGVT
Ligand information
Ligand IDO87
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)14-4-3-5-15(12-14)26-8-10-27(11-9-26)20(29)17-13-19(28)25-18-7-2-1-6-16(17)18/h1-7,12-13H,8-11H2,(H,25,28)
InChIKeyNKHDYQSOEVSMNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(C1=CC(=O)Nc2ccccc21)N1CCN(CC1)c1cc(ccc1)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cccc(c1)N2CCN(CC2)C(=O)C3=CC(=O)Nc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
FormulaC21 H18 F3 N3 O2
Name4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}quinolin-2(1H)-one
ChEMBLCHEMBL1498723
DrugBank
ZINCZINC000013598230
PDB chain7gfc Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7gfc Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution2.23 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 L141 N142 C145 H163 E166 D187 R188
Binding residue
(residue number reindexed from 1)		H41 M49 F140 L141 N142 C145 H163 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:7gfc, PDBe:7gfc, PDBj:7gfc
PDBsum7gfc
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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