Structure of PDB 5sah Chain B Binding Site BS01

Receptor Information
>5sah 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 IDZQJ
InChIInChI=1S/C8H11N3O/c1-11-8(12)4-6-5-9-3-2-7(6)10-11/h4,9H,2-3,5H2,1H3
InChIKeyVQKHNWPVBIRRNP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C(=O)C=C2CNCCC2=N1
CACTVS 3.385CN1N=C2CCNCC2=CC1=O
ACDLabs 12.01O=C1C=C2CNCCC2=NN1C
FormulaC8 H11 N3 O
Name2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one
ChEMBL
DrugBank
ZINCZINC000063169781
PDB chain5sah 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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PDB5sah Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		W332 Y342
Binding residue
(residue number reindexed from 1)		W334 Y344
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:5sah, PDBe:5sah, PDBj:5sah
PDBsum5sah
PubMed37115000
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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