Structure of PDB 5rup Chain A Binding Site BS01

Receptor Information
>5rup 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 ID04R
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)9-6-3-1-2-4-7(6)15(14-9)5-8(16)17/h1-5H2,(H,16,17)
InChIKeyNOFFCWXIBYKMBU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1CCc2c(c(nn2CC(=O)O)C(F)(F)F)C1
ACDLabs 12.01FC(F)(F)c1nn(c2c1CCCC2)CC(=O)O
CACTVS 3.370OC(=O)Cn1nc(c2CCCCc12)C(F)(F)F
FormulaC10 H11 F3 N2 O2
Name[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
ChEMBLCHEMBL1604654
DrugBank
ZINCZINC000004976927
PDB chain5rup 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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PDB5rup 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 P136 V155 F156 D157 L160
Binding residue
(residue number reindexed from 1)		G128 P134 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:5rup, PDBe:5rup, PDBj:5rup
PDBsum5rup
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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