Structure of PDB 5saa Chain B Binding Site BS01

Receptor Information
>5saa 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 IDZQD
InChIInChI=1S/C9H14N2O3S/c1-7-6-8(10-14-7)9-4-3-5-11(9)15(2,12)13/h6,9H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyIUKADXXFBFQTOO-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(no1)C2CCCN2S(=O)(=O)C
CACTVS 3.385Cc1onc(c1)[CH]2CCCN2[S](C)(=O)=O
CACTVS 3.385Cc1onc(c1)[C@@H]2CCCN2[S](C)(=O)=O
ACDLabs 12.01CS(=O)(=O)N1CCCC1c1cc(C)on1
OpenEye OEToolkits 2.0.7Cc1cc(no1)[C@@H]2CCCN2S(=O)(=O)C
FormulaC9 H14 N2 O3 S
Name3-[(2S)-1-(methanesulfonyl)pyrrolidin-2-yl]-5-methyl-1,2-oxazole
ChEMBL
DrugBank
ZINCZINC000035511211
PDB chain5saa Chain B 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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PDB5saa Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Resolution2.239 Å
Binding residue
(original residue number in PDB)		G169 V172 K173 T174 Q175
Binding residue
(residue number reindexed from 1)		G171 V174 K175 T176 Q177
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:5saa, PDBe:5saa, PDBj:5saa
PDBsum5saa
PubMed37115000
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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