Structure of PDB 5sox Chain A Binding Site BS01

Receptor Information
>5sox Chain A (length=167) 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]
VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGA
LNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNK
GEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVY
LAVFDKNLYDKLVSSFL
Ligand information
Ligand IDWXJ
InChIInChI=1S/C14H12N6O/c15-7-10-1-3-11(4-2-10)21-6-5-20-9-19-13(16)12-14(20)18-8-17-12/h1-4,8-9H,5-6,16H2
InChIKeyCBAGAAVPVKUMPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncn(CCOc2ccc(cc2)C#N)c3ncnc13
OpenEye OEToolkits 2.0.7c1cc(ccc1C#N)OCCn2cnc(c-3ncnc23)N
ACDLabs 12.01c3c(OCCN1C=2C(=C(N)N=C1)N=CN=2)ccc(c3)C#N
FormulaC14 H12 N6 O
Name4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile
ChEMBL
DrugBank
ZINC
PDB chain5sox Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sox Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		D22 I23 V24 V49 F156
Binding residue
(residue number reindexed from 1)		D20 I21 V22 V47 F154
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:5sox, PDBe:5sox, PDBj:5sox
PDBsum5sox
PubMed36598939
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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