Structure of PDB 5s4j Chain A Binding Site BS01

Receptor Information

>5s4j 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

W41

InChI

InChI=1S/C4H2ClN5/c5-3-1-2-4-6-8-9-10(4)7-3/h1-2H

InChIKey

RRBQGBYFXZPPAH-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Clc1ccc2nnnn2n1
ACDLabs 12.01	n2nc1n(nc(Cl)cc1)n2
OpenEye OEToolkits 2.0.7	c1cc(nn2c1nnn2)Cl

Formula

C4 H2 Cl N5

Name

6-chlorotetrazolo[1,5-b]pyridazine

PDB chain

5s4j Chain A Residue 401 [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	5s4j Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution	1.124 Å
Binding residue (original residue number in PDB)	D22 V49 A52 F156
Binding residue (residue number reindexed from 1)	D18 V45 A48 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:5s4j, PDBe:5s4j, PDBj:5s4j
PDBsum	5s4j
PubMed	33853786
UniProt	P0DTD1\|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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