Structure of PDB 5rtb Chain A Binding Site BS01

Receptor Information
>5rtb 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 ID3XH
InChIInChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
InChIKeyXDOFWFNMYJRHEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1cc(O)ccc1)NCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)O)C(=O)NCC(=O)O
CACTVS 3.341OC(=O)CNC(=O)c1cccc(O)c1
FormulaC9 H9 N O4
Name3-Hydroxyhippuric acid;
N-[(3-hydroxyphenyl)carbonyl]glycine
ChEMBLCHEMBL447627
DrugBankDB07069
ZINCZINC000006534965
PDB chain5rtb 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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PDB5rtb Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.04 Å
Binding residue
(original residue number in PDB)		G48 V49 A52 F156
Binding residue
(residue number reindexed from 1)		G46 V47 A50 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:5rtb, PDBe:5rtb, PDBj:5rtb
PDBsum5rtb
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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