Structure of PDB 5s37 Chain A Binding Site BS01

Receptor Information
>5s37 Chain A (length=165) 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]
SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALN
KATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGE
DIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLA
VFDKNLYDKLVSSFL
Ligand information
Ligand IDNZ1
InChIInChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10)
InChIKeyOMIHQJBWAPWLBO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Nc2sc1ccc(cc1n2)OC
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)nc(s2)N
CACTVS 3.385COc1ccc2sc(N)nc2c1
FormulaC8 H8 N2 O S
Name5-methoxy-1,3-benzothiazol-2-amine
ChEMBLCHEMBL4787720
DrugBank
ZINCZINC000000323233
PDB chain5s37 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5s37 Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		A21 D22 I23 V49 A52 A154 V155 F156
Binding residue
(residue number reindexed from 1)		A17 D18 I19 V45 A48 A150 V151 F152
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:5s37, PDBe:5s37, PDBj:5s37
PDBsum5s37
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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