Structure of PDB 4eeq Chain A Binding Site BS02

Receptor Information
>4eeq Chain A (length=313) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLTLTAATTRAQELRKQLNQYSHEYYVKDQPSVEDYVYDRLYKELVDIET
EFPDLITPDSPTQRVGGKVLSGFEKAPHDIPMYSLNDGFSKEDIFAFDER
VRKAIGKPVAYCCELKIDGLAISLRYENGVFVRGATRGDGTVGENITENL
RTVRSVPMRLTEPISVEVRGECYMPKQSFVALNEEREENGQDIFANPRNA
AAGSLRQLDTKIVAKRNLNTFLYTVADFGPMKAKTQFEALEELSAIGFRT
NPERQLCQSIDEVWAYIEEYHEKRSTLPYEIDGIVIKVNEFALQDELGFT
VKAPRWAIAYKFP
Ligand information
Ligand ID0OX
InChIInChI=1S/C10H14N4O2/c11-8-7(9(12)15)5-13-10(14-8)16-6-3-1-2-4-6/h5-6H,1-4H2,(H2,12,15)(H2,11,13,14)
InChIKeyYTVJKSRJMDSHEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC(=O)c1cnc(OC2CCCC2)nc1N
OpenEye OEToolkits 1.7.6c1c(c(nc(n1)OC2CCCC2)N)C(=O)N
ACDLabs 12.01O=C(c2cnc(OC1CCCC1)nc2N)N
FormulaC10 H14 N4 O2
Name4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide
ChEMBLCHEMBL2030350
DrugBank
ZINCZINC000084654826
PDB chain4eeq Chain A Residue 404 [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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PDB4eeq Design, Synthesis and Activity Evaluation of Potent NAD+ DNA Ligase Inhibitors as Potential Antibacterial Agents.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L89 K120 I121 Y227 K291 W310
Binding residue
(residue number reindexed from 1)		L85 K116 I117 Y223 K287 W306
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E118 K120 D122 Y227 K315
Catalytic site (residue number reindexed from 1) E114 K116 D118 Y223 K311
Enzyme Commision number 6.5.1.2: DNA ligase (NAD(+)).
Gene Ontology
Molecular Function
GO:0003911 DNA ligase (NAD+) activity

View graph for
Molecular Function
External links
PDB RCSB:4eeq, PDBe:4eeq, PDBj:4eeq
PDBsum4eeq
PubMed
UniProtQ837V6|DNLJ_ENTFA DNA ligase (Gene Name=ligA)

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