Structure of PDB 5rvq Chain A Binding Site BS01

Receptor Information
>5rvq Chain A (length=168) 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]
VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGA
LNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNK
GEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVY
LAVFDKNLYDKLVSSFLE
Ligand information
Ligand ID4BY
InChIInChI=1S/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKeyDAITVOCMWPNFTL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Cc1ccc2[nH]c(cc2c1)C(O)=O
ACDLabs 11.02O=C(O)c2cc1cc(ccc1n2)C
OpenEye OEToolkits 1.7.0Cc1ccc2c(c1)cc([nH]2)C(=O)O
FormulaC10 H9 N O2
Name5-methyl-1H-indole-2-carboxylic acid
ChEMBLCHEMBL23328
DrugBank
ZINCZINC000002508153
PDB chain5rvq Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5rvq Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.08 Å
Binding residue
(original residue number in PDB)		P32 T33 A89 K90
Binding residue
(residue number reindexed from 1)		P30 T31 A87 K88
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.-
External links
PDB RCSB:5rvq, PDBe:5rvq, PDBj:5rvq
PDBsum5rvq
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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