Structure of PDB 5s1q Chain A Binding Site BS01

Receptor Information

>5s1q Chain A (length=165) 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]

SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALN
KATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGE
DIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLA
VFDKNLYDKLVSSFL

Ligand information

Ligand ID

WQG

InChI

InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)

InChIKey

QMNUDYFKZYBWQX-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=O)NC=N2
ACDLabs 12.01	N2C=Nc1c(cccc1)C2=O
CACTVS 3.385	O=C1NC=Nc2ccccc12

Formula

C8 H6 N2 O

Name

quinazolin-4(3H)-one

PDB chain

5s1q 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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Structure summary

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PDB	5s1q Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution	1.127 Å
Binding residue (original residue number in PDB)	D22 I23 V49 A154 F156
Binding residue (residue number reindexed from 1)	D18 I19 V45 A150 F152
Annotation score	1

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:5s1q, PDBe:5s1q, PDBj:5s1q
PDBsum	5s1q
PubMed	33853786
UniProt	P0DTD1\|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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