Structure of PDB 7n7r Chain B Binding Site BS01

Receptor Information
>7n7r 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 IDS6V
InChIInChI=1S/C13H17N3O2/c17-12-7-4-9-16(12)10-8-14-13(18)15-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H2,14,15,18)
InChIKeyOYRHWZOYGOUXNC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)NC(=O)NCCN2CCCC2=O
CACTVS 3.385O=C(NCCN1CCCC1=O)Nc2ccccc2
FormulaC13 H17 N3 O2
Name1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea
ChEMBLCHEMBL1372697
DrugBank
ZINCZINC000000179057
PDB chain7n7r Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n7r Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		R135 L151 K181 G184 V186
Binding residue
(residue number reindexed from 1)		R137 L153 K183 G186 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:7n7r, PDBe:7n7r, PDBj:7n7r
PDBsum7n7r
PubMed37115000
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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