Structure of PDB 5s2c Chain A Binding Site BS01

Receptor Information
>5s2c 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 IDWSJ
InChIInChI=1S/C12H15N3O3S/c1-9-11(13-19(3,17)18)12(16)15(14(9)2)10-7-5-4-6-8-10/h4-8,13H,1-3H3
InChIKeyBDOBGHXBYQIIGP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N(N1C)c2ccccc2)NS(=O)(=O)C
ACDLabs 12.01N1(C(C)=C(NS(=O)(=O)C)C(N1c2ccccc2)=O)C
CACTVS 3.385CN1N(C(=O)C(=C1C)N[S](C)(=O)=O)c2ccccc2
FormulaC12 H15 N3 O3 S
NameN-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide
ChEMBLCHEMBL1525092
DrugBank
ZINCZINC000000340466
PDB chain5s2c Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5s2c Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.092 Å
Binding residue
(original residue number in PDB)		G130 P136 F156 D157 L160
Binding residue
(residue number reindexed from 1)		G126 P132 F152 D153 L156
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:5s2c, PDBe:5s2c, PDBj:5s2c
PDBsum5s2c
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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