Structure of PDB 5s72 Chain A Binding Site BS01

Receptor Information
>5s72 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 IDWUY
InChIInChI=1S/C9H13N3O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)
InChIKeyYZKMURMKJCXVIE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1ccc(NC(NCCN)=O)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)NCCN
CACTVS 3.385NCCNC(=O)Nc1ccccc1
FormulaC9 H13 N3 O
NameN-(2-aminoethyl)-N'-phenylurea
ChEMBL
DrugBank
ZINCZINC000035287544
PDB chain5s72 Chain A Residue 402 [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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PDB5s72 Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Resolution2.512 Å
Binding residue
(original residue number in PDB)		T48 L49 D87 R90 A92 P93 I96
Binding residue
(residue number reindexed from 1)		T50 L51 D89 R92 A94 P95 I98
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:5s72, PDBe:5s72, PDBj:5s72
PDBsum5s72
PubMed37115000
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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