Structure of PDB 5ru2 Chain A Binding Site BS01

Receptor Information
>5ru2 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 ID06Y
InChIInChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChIKeyLCPDWSOZIOUXRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)COc1ccccc1
ACDLabs 12.01O=C(O)COc1ccccc1
OpenEye OEToolkits 1.7.2c1ccc(cc1)OCC(=O)O
FormulaC8 H8 O3
Name2-phenoxyethanoic acid
ChEMBLCHEMBL173521
DrugBank
ZINCZINC000000331715
PDB chain5ru2 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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PDB5ru2 Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.0 Å
Binding residue
(original residue number in PDB)		G130 V155 F156 D157 L160
Binding residue
(residue number reindexed from 1)		G128 V153 F154 D155 L158
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:5ru2, PDBe:5ru2, PDBj:5ru2
PDBsum5ru2
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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