Structure of PDB 5s1m Chain A Binding Site BS01

Receptor Information
>5s1m 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 IDDE5
InChIInChI=1S/C5H7N3OS/c6-3-4(9)8-5-7-1-2-10-5/h1-2H,3,6H2,(H,7,8,9)
InChIKeyJVRRHVNPKGSGSX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCC(=O)Nc1sccn1
OpenEye OEToolkits 2.0.6c1csc(n1)NC(=O)CN
FormulaC5 H7 N3 O S
Name2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide
ChEMBL
DrugBank
ZINCZINC000019093156
PDB chain5s1m Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5s1m Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.184 Å
Binding residue
(original residue number in PDB)		D22 I23 V49 F156
Binding residue
(residue number reindexed from 1)		D18 I19 V45 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:5s1m, PDBe:5s1m, PDBj:5s1m
PDBsum5s1m
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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