Structure of PDB 5rsm Chain A Binding Site BS01

Receptor Information
>5rsm 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 ID4SO
InChIInChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
InChIKeyUCAGLBKTLXCODC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c1ccc(C(=O)O)cc1
CACTVS 3.370N[S](=O)(=O)c1ccc(cc1)C(O)=O
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)O)S(=O)(=O)N
FormulaC7 H7 N O4 S
Name4-sulfamoylbenzoic acid
ChEMBLCHEMBL414
DrugBank
ZINCZINC000000001099
PDB chain5rsm 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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PDB5rsm 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)		V49 A129 I131 F132 V155 F156
Binding residue
(residue number reindexed from 1)		V47 A127 I129 F130 V153 F154
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:5rsm, PDBe:5rsm, PDBj:5rsm
PDBsum5rsm
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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