Structure of PDB 5rud Chain A Binding Site BS01

Receptor Information
>5rud 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 ID2D0
InChIInChI=1S/C7H5ClN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)
InChIKeyOEQQFQXMCPMEIH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)Cl)nc(s2)N
CACTVS 3.385Nc1sc2cccc(Cl)c2n1
ACDLabs 12.01Clc2cccc1sc(nc12)N
FormulaC7 H5 Cl N2 S
Name4-chloro-1,3-benzothiazol-2-amine
ChEMBLCHEMBL1413383
DrugBank
ZINCZINC000008615114
PDB chain5rud 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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PDB5rud 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)		D22 I23 G48 A52 F156
Binding residue
(residue number reindexed from 1)		D20 I21 G46 A50 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:5rud, PDBe:5rud, PDBj:5rud
PDBsum5rud
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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