Structure of PDB 7bij Chain AAA Binding Site BS01

Receptor Information
>7bij Chain AAA (length=305) 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
SGVTF
Ligand information
Ligand IDTU8
InChIInChI=1S/C16H12FN3O2/c17-11-7-12(9-18-8-11)20-14(21)16(19-15(20)22)6-5-10-3-1-2-4-13(10)16/h1-4,7-9H,5-6H2,(H,19,22)/t16-/m0/s1
InChIKeyHDQQGZLJXIFZDY-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCC23C(=O)N(C(=O)N3)c4cc(cnc4)F
CACTVS 3.385Fc1cncc(c1)N2C(=O)N[C]3(CCc4ccccc34)C2=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC[C@@]23C(=O)N(C(=O)N3)c4cc(cnc4)F
CACTVS 3.385Fc1cncc(c1)N2C(=O)N[C@]3(CCc4ccccc34)C2=O
FormulaC16 H12 F N3 O2
Name(3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
ChEMBL
DrugBank
ZINC
PDB chain7bij Chain AAA 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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PDB7bij Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 L141 N142 C145 H163 M165 E166 R188 Q189
Binding residue
(residue number reindexed from 1)		H41 M49 F140 L141 N142 C145 H163 M165 E166 R188 Q189
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7bij, PDBe:7bij, PDBj:7bij
PDBsum7bij
PubMed35142215
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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