Structure of PDB 5rsz Chain A Binding Site BS01

Receptor Information
>5rsz 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 IDZZA
InChIInChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)
InChIKeyZROILLPDIUNLSE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1cnn(c1)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)n2cc(cn2)C(=O)O
ACDLabs 10.04O=C(O)c1cn(nc1)c2ccccc2
FormulaC10 H8 N2 O2
Name1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
ChEMBLCHEMBL406105
DrugBankDB08790
ZINCZINC000004218283
PDB chain5rsz 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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PDB5rsz Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.02 Å
Binding residue
(original residue number in PDB)		A129 G130 V155 F156 D157 L160
Binding residue
(residue number reindexed from 1)		A127 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:5rsz, PDBe:5rsz, PDBj:5rsz
PDBsum5rsz
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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