Structure of PDB 5s18 Chain A Binding Site BS01

Receptor Information
>5s18 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 IDWOY
InChIInChI=1S/C6H7N3/c1-2-8-6-5(1)3-7-4-9-6/h3-4H,1-2H2,(H,7,8,9)
InChIKeyPANGDCFLXUDHDI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2c1NCCc1cnc2
OpenEye OEToolkits 2.0.7c1c2c(ncn1)NCC2
CACTVS 3.385C1Cc2cncnc2N1
FormulaC6 H7 N3
Name6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
ChEMBL
DrugBank
ZINCZINC000039053702
PDB chain5s18 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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PDB5s18 Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.13 Å
Binding residue
(original residue number in PDB)		I23 V49 F156
Binding residue
(residue number reindexed from 1)		I19 V45 F152
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:5s18, PDBe:5s18, PDBj:5s18
PDBsum5s18
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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