Structure of PDB 5sai Chain B Binding Site BS01

Receptor Information
>5sai Chain B (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 IDZQM
InChIInChI=1S/C10H14N2OS/c1-7(2)14-9-6-4-3-5-8(9)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
InChIKeyJMNHFNZOQMCQHZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Sc1ccccc1NC(=O)N
ACDLabs 12.01
CACTVS 3.385		CC(C)Sc1ccccc1NC(N)=O
FormulaC10 H14 N2 O S
NameN-{2-[(propan-2-yl)sulfanyl]phenyl}urea
ChEMBL
DrugBank
ZINC
PDB chain5sai Chain B 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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PDB5sai Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Resolution2.022 Å
Binding residue
(original residue number in PDB)		R135 L151 K181 V186
Binding residue
(residue number reindexed from 1)		R137 L153 K183 V188
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:5sai, PDBe:5sai, PDBj:5sai
PDBsum5sai
PubMed37115000
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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