Structure of PDB 5s35 Chain A Binding Site BS01

Receptor Information
>5s35 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 IDB1A
InChIInChI=1S/C14H14N2O/c1-11(17)15-13-7-9-14(10-8-13)16-12-5-3-2-4-6-12/h2-10,16H,1H3,(H,15,17)
InChIKeyQAIADKFUCPEVKW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)Nc1ccc(cc1)Nc2ccccc2
CACTVS 3.385CC(=O)Nc1ccc(Nc2ccccc2)cc1
FormulaC14 H14 N2 O
Name~{N}-(4-phenylazanylphenyl)ethanamide
ChEMBLCHEMBL1543600
DrugBank
ZINCZINC000000289523
PDB chain5s35 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5s35 Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.099 Å
Binding residue
(original residue number in PDB)		A134 D135 P136
Binding residue
(residue number reindexed from 1)		A130 D131 P132
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:5s35, PDBe:5s35, PDBj:5s35
PDBsum5s35
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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