Structure of PDB 3baa Chain A Binding Site BS02

Receptor Information
>3baa Chain A (length=312) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTLTAATTRAQELRKQLNQYSHEYYVKDQPSVEDYVYDRLYKELVDIETE
FPDLITPDSPTQRVGGKVLSGFEKAPHDIPMYSLNDGFSKEDIFAFDERV
RKAIGKPVAYCCELKIDGLAISLRYENGVFVRGATRGDGTVGENITENLR
TVRSVPMRLTEPISVEVRGECYMPKQSFVALNEEREENGQDIFANPRNAA
AGSLRQLDTKIVAKRNLNTFLYTVADFGPMKAKTQFEALEELSAIGFRTN
PERQLCQSIDEVWAYIEEYHEKRSTLPYEIDGIVIKVNEFALQDELGFTV
KAPRWAIAYKFP
Ligand information
Ligand ID3BA
InChIInChI=1S/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)
InChIKeyXESUNWBIAADLPI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N)c1cc2c(nc(nc2nc1N)C(C)(C)C)NCCc3ncnc3
CACTVS 3.341CC(C)(C)c1nc(NCCc2c[nH]cn2)c3cc(C(N)=O)c(N)nc3n1
OpenEye OEToolkits 1.5.0CC(C)(C)c1nc2c(cc(c(n2)N)C(=O)N)c(n1)NCCc3c[nH]cn3
FormulaC17 H22 N8 O
Name7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
ChEMBL
DrugBankDB07042
ZINCZINC000053683798
PDB chain3baa Chain A Residue 501 [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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PDB3baa Structural Basis for the Inhibition of Bacterial NAD+ Dependent DNA Ligase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M86 Y87 L89 L119 K120 I121 Y227 K291 W310
Binding residue
(residue number reindexed from 1)		M81 Y82 L84 L114 K115 I116 Y222 K286 W305
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E118 K120 D122 Y227 K315
Catalytic site (residue number reindexed from 1) E113 K115 D117 Y222 K310
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:3baa, PDBe:3baa, PDBj:3baa
PDBsum3baa
PubMed
UniProtQ837V6|DNLJ_ENTFA DNA ligase (Gene Name=ligA)

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