Structure of PDB 5rti Chain A Binding Site BS01

Receptor Information
>5rti 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 ID6U6
InChIInChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKeyUMBLVHSXXWQLDL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc2c(cc1Cl)nc(s2)CCC(=O)O
CACTVS 3.385OC(=O)CCc1sc2ccc(Cl)cc2n1
FormulaC10 H8 Cl N O2 S
Name3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid
ChEMBLCHEMBL4069423
DrugBank
ZINCZINC000004219237
PDB chain5rti 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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PDB5rti Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.01 Å
Binding residue
(original residue number in PDB)		G48 V49 G130 V155 F156 D157
Binding residue
(residue number reindexed from 1)		G46 V47 G128 V153 F154 D155
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:5rti, PDBe:5rti, PDBj:5rti
PDBsum5rti
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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