Structure of PDB 7aqi Chain A Binding Site BS01

Receptor Information
>7aqi 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 IDQEL
InChIInChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1
InChIKeyUYNVMODNBIQBMV-KKSFZXQISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3
CACTVS 3.370C[CH]([CH](O)c1ccc(O)cc1)N2CC[CH](CC2)Cc3ccccc3
ACDLabs 12.01OC(c1ccc(O)cc1)C(N2CCC(CC2)Cc3ccccc3)C
OpenEye OEToolkits 1.7.0C[C@@H](C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3
CACTVS 3.370C[C@@H]([C@H](O)c1ccc(O)cc1)N2CC[C@@H](CC2)Cc3ccccc3
FormulaC21 H27 N O2
Name4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;
Ifenprodil
ChEMBLCHEMBL49623
DrugBank
ZINCZINC000000014669
PDB chain7aqi Chain A Residue 401 [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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PDB7aqi X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q256 C300
Binding residue
(residue number reindexed from 1)		Q256 C300
Annotation score1
Binding affinityBindingDB: EC50=39260nM
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:7aqi, PDBe:7aqi, PDBj:7aqi
PDBsum7aqi
PubMed33811162
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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