Structure of PDB 4lh7 Chain A Binding Site BS01

Receptor Information
>4lh7 Chain A (length=321) 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
GFTVKAPRWAIAYKFPPEEAE
Ligand information
Ligand ID1X8
InChIInChI=1S/C9H8N4O2S/c10-7-3-1-5(9(12)15)16-6(3)4(2-13-7)8(11)14/h1-2H,(H2,10,13)(H2,11,14)(H2,12,15)
InChIKeyVOGMWPBBHVVUAW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c2c(c(cnc2N)C(=O)N)sc1C(=O)N
ACDLabs 12.01O=C(c2c1sc(cc1c(nc2)N)C(=O)N)N
CACTVS 3.385NC(=O)c1sc2c(cnc(N)c2c1)C(N)=O
FormulaC9 H8 N4 O2 S
Name4-aminothieno[3,2-c]pyridine-2,7-dicarboxamide
ChEMBLCHEMBL3098810
DrugBank
ZINCZINC000095921346
PDB chain4lh7 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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PDB4lh7 Identification through structure-based methods of a bacterial NAD(+)-dependent DNA ligase inhibitor that avoids known resistance mutations.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y87 L89 E118 K120 I121 E175 Y227 K291
Binding residue
(residue number reindexed from 1)		Y86 L88 E117 K119 I120 E174 Y226 K290
Annotation score1
Binding affinityMOAD: ic50=34uM
PDBbind-CN: -logKd/Ki=4.47,IC50=34uM
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:4lh7, PDBe:4lh7, PDBj:4lh7
PDBsum4lh7
PubMed24287382
UniProtQ837V6|DNLJ_ENTFA DNA ligase (Gene Name=ligA)

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