Structure of PDB 7p51 Chain A Binding Site BS01

Receptor Information
>7p51 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 ID5P9
InChIInChI=1S/C15H11ClN2O2/c16-9-5-6-14(17-8-9)18-15(20)12-7-13(19)11-4-2-1-3-10(11)12/h1-6,8,12H,7H2,(H,17,18,20)/t12-/m1/s1
InChIKeySHUGQXDCDVWNCL-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(NC(=O)[CH]2CC(=O)c3ccccc23)nc1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(CC2=O)C(=O)Nc3ccc(cn3)Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[C@@H](CC2=O)C(=O)Nc3ccc(cn3)Cl
CACTVS 3.385Clc1ccc(NC(=O)[C@@H]2CC(=O)c3ccccc23)nc1
FormulaC15 H11 Cl N2 O2
NameN-(5-chloropyridin-2-yl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide;
(1~{R})-~{N}-(5-chloranylpyridin-2-yl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000038488460
PDB chain7p51 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7p51 NMR Spectroscopy of the Main Protease of SARS-CoV-2 and Fragment-Based Screening Identify Three Protein Hotspots and an Antiviral Fragment.
Resolution1.474 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 L141 N142 C145 H163 M165 E166 D187
Binding residue
(residue number reindexed from 1)		H41 M49 F140 L141 N142 C145 H163 M165 E166 D187
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.50: mRNA guanylyltransferase.
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
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:7p51, PDBe:7p51, PDBj:7p51
PDBsum7p51
PubMed34570415
UniProtP0DTC1|R1A_SARS2 Replicase polyprotein 1a

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