Structure of PDB 5s2a Chain A Binding Site BS01

Receptor Information
>5s2a 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 IDWS4
InChIInChI=1S/C11H11N3O2/c1-14-7-8(6-12-14)11(16)13-9-2-4-10(15)5-3-9/h2-7,15H,1H3,(H,13,16)
InChIKeyBOTWCSZQXQBVCZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)C(=O)Nc2ccc(O)cc2
ACDLabs 12.01n2n(cc(C(=O)Nc1ccc(cc1)O)c2)C
OpenEye OEToolkits 2.0.7Cn1cc(cn1)C(=O)Nc2ccc(cc2)O
FormulaC11 H11 N3 O2
NameN-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000020216228
PDB chain5s2a 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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PDB5s2a 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)
G130 D135 P136 D157
Binding residue
(residue number reindexed from 1)
G126 D131 P132 D153
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:5s2a, PDBe:5s2a, PDBj:5s2a
PDBsum5s2a
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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