Structure of PDB 5sa7 Chain A Binding Site BS01

Receptor Information
>5sa7 Chain A (length=348) 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]
AMSLENVAFNVVNKGHFDGQQGEVPVSIINNTVYTKVDGVDVELFENKTT
LPVNVAFELWAKRNIKPVPEVKILNNLGVDIAANTVIWDYKRDAPAHIST
IGVCSMTDIAKKPTETICAPLTVFFDGRVDGQVDLFRNARNGVLITEGSV
KGLQPSVGPKQASLNGVTLIGEAVKTQFNYYKKVDGVVQQLPETYFTQSR
NLQEFKPRSQMEIDFLELAMDEFIERYKLEGYAFEHIVYGDFSHSQLGGL
HLLIGLAKRFKESPFELEDFIPMDSTVKNYFITDAQTGSSKCVCSVIDLL
LDDFVEIIKSQDLSVVSKVVKVTIDYTEISFMLWCKDGHVETFYPKLQ
Ligand information
Ligand IDWL7
InChIInChI=1S/C9H14N2O3S/c1-11(6-7-12)15(13,14)9-4-2-8(10)3-5-9/h2-5,12H,6-7,10H2,1H3
InChIKeyIFBDYRCQPHERQI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CCO)S(=O)(=O)c1ccc(cc1)N
CACTVS 3.385CN(CCO)[S](=O)(=O)c1ccc(N)cc1
ACDLabs 12.01c1c(ccc(c1)N)S(N(C)CCO)(=O)=O
FormulaC9 H14 N2 O3 S
Name4-amino-N-(2-hydroxyethyl)-N-methylbenzene-1-sulfonamide
ChEMBL
DrugBank
ZINCZINC000000211528
PDB chain5sa7 Chain A Residue 401 [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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PDB5sa7 Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Resolution2.222 Å
Binding residue
(original residue number in PDB)		I96 S97 I115
Binding residue
(residue number reindexed from 1)		I98 S99 I117
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:5sa7, PDBe:5sa7, PDBj:5sa7
PDBsum5sa7
PubMed37115000
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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