Structure of PDB 5rvp Chain A Binding Site BS01

Receptor Information
>5rvp 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 ID1SQ
InChIInChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
InChIKeyOSILBMSORKFRTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c2c(cc1)cccc2)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccnc2N
CACTVS 3.341Nc1nccc2ccccc12
FormulaC9 H8 N2
NameISOQUINOLIN-1-AMINE;
1-AMINO-ISOQUINOLINE
ChEMBLCHEMBL62083
DrugBank
ZINCZINC000000154817
PDB chain5rvp 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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PDB5rvp Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.04 Å
Binding residue
(original residue number in PDB)		D22 I23 V49 A154
Binding residue
(residue number reindexed from 1)		D20 I21 V47 A152
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:5rvp, PDBe:5rvp, PDBj:5rvp
PDBsum5rvp
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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