Structure of PDB 5s33 Chain A Binding Site BS01

Receptor Information
>5s33 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 IDK2G
InChIInChI=1S/C8H10ClN3O/c1-4(2)8-11-3-5(9)6(12-8)7(10)13/h3-4H,1-2H3,(H2,10,13)
InChIKeyPCWKLVQVDIXCTG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(c(cnc1C(C)C)Cl)C(=O)N
OpenEye OEToolkits 2.0.6CC(C)c1ncc(c(n1)C(=O)N)Cl
CACTVS 3.385CC(C)c1ncc(Cl)c(n1)C(N)=O
FormulaC8 H10 Cl N3 O
Name5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000050121209
PDB chain5s33 Chain A Residue 501 [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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PDB5s33 Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.06 Å
Binding residue
(original residue number in PDB)		C81 V82
Binding residue
(residue number reindexed from 1)		C77 V78
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:5s33, PDBe:5s33, PDBj:5s33
PDBsum5s33
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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