Structure of PDB 4lh6 Chain A Binding Site BS01

Receptor Information
>4lh6 Chain A (length=322) Species: 226185 (Enterococcus faecalis V583) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQQPLTLTAATTRAQELRKQLNQYSHEYYVKDQPSVEDYVYDRLYKELVD
IETEFPDLITPDSPTQRVGGKVLSGFEKAPHDIPMYSLNDGFSKEDIFAF
DERVRKAIGKPVAYCCELKIDGLAISLRYENGVFVRGATRGDGTVGENIT
ENLRTVRSVPMRLTEPISVEVRGECYMPKQSFVALNEEREENGQDIFANP
RNAAAGSLRQLDTKIVAKRNLNTFLYTVADFGPMKAKTQFEALEELSAIG
FRTNPERQLCQSIDEVWAYIEEYHEKRSTLPYEIDGIVIKVNEFALQDEL
GFTVKAPRWAIAYKFPPEEAET
Ligand information
Ligand ID1X7
InChIInChI=1S/C8H6BrN3OS/c9-5-1-3-6(14-5)4(8(11)13)2-12-7(3)10/h1-2H,(H2,10,12)(H2,11,13)
InChIKeyKBJKAURPHBWEOT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c2c(c(cnc2N)C(=O)N)sc1Br
CACTVS 3.385NC(=O)c1cnc(N)c2cc(Br)sc12
ACDLabs 12.01O=C(c2c1sc(Br)cc1c(nc2)N)N
FormulaC8 H6 Br N3 O S
Name4-amino-2-bromothieno[3,2-c]pyridine-7-carboxamide
ChEMBLCHEMBL3098807
DrugBank
ZINCZINC000095920660
PDB chain4lh6 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lh6 Identification through structure-based methods of a bacterial NAD(+)-dependent DNA ligase inhibitor that avoids known resistance mutations.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		E118 L119 K120 I121 E175 Y227 V289 K291
Binding residue
(residue number reindexed from 1)		E117 L118 K119 I120 E174 Y226 V288 K290
Annotation score1
Binding affinityMOAD: ic50=77uM
PDBbind-CN: -logKd/Ki=4.11,IC50=77uM
Enzymatic activity
Catalytic site (original residue number in PDB) E118 K120 D122 Y227 K315
Catalytic site (residue number reindexed from 1) E117 K119 D121 Y226 K314
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:4lh6, PDBe:4lh6, PDBj:4lh6
PDBsum4lh6
PubMed24287382
UniProtQ837V6|DNLJ_ENTFA DNA ligase (Gene Name=ligA)

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