Structure of PDB 5sa5 Chain B Binding Site BS01

Receptor Information
>5sa5 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 IDZQA
InChIInChI=1S/C8H9N3S/c1-2-6-4-12-8(11-6)7-3-9-5-10-7/h3-5H,2H2,1H3,(H,9,10)
InChIKeyRXFWINHPQUVOEC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1csc(n1)c2[nH]cnc2
ACDLabs 12.01CCc1csc(n1)c1[NH]cnc1
OpenEye OEToolkits 2.0.7CCc1csc(n1)c2cnc[nH]2
FormulaC8 H9 N3 S
Name4-ethyl-2-(1H-imidazol-5-yl)-1,3-thiazole
ChEMBL
DrugBank
ZINCZINC000098095630
PDB chain5sa5 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sa5 Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		F203 P205 L214 E215 A255 K259
Binding residue
(residue number reindexed from 1)		F205 P207 L216 E217 A257 K261
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:5sa5, PDBe:5sa5, PDBj:5sa5
PDBsum5sa5
PubMed37115000
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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