Structure of PDB 5s29 Chain A Binding Site BS01

Receptor Information
>5s29 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 IDWRY
InChIInChI=1S/C12H11FN2O/c1-7-10(12(16)14-2)5-8-3-4-9(13)6-11(8)15-7/h3-6H,1-2H3,(H,14,16)
InChIKeyXTBYDIXZNAOPDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cc2ccc(cc2n1)F)C(=O)NC
CACTVS 3.385CNC(=O)c1cc2ccc(F)cc2nc1C
ACDLabs 12.01N(C)C(=O)c2cc1ccc(F)cc1nc2C
FormulaC12 H11 F N2 O
Name7-fluoro-N,2-dimethylquinoline-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5s29 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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PDB5s29 Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		D22 A52
Binding residue
(residue number reindexed from 1)		D18 A48
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:5s29, PDBe:5s29, PDBj:5s29
PDBsum5s29
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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