Structure of PDB 4glx Chain A Binding Site BS05

Receptor Information
>4glx Chain A (length=573) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIEQQLTELRTTLRHHEYLYHVMDAPEIPDAEYDRLMRELRELETKHPEL
ITPDSPTQRPLAAFSQIRHEVPMLSLDNVFDEESFLAFNKRVQDRTWCCE
LKLDGLAVSILYENGVLVSAATRGDGTTGEDITSNVRTIRAIPLKLHGEN
IPARLEVRGEVFLPQAGFEKINEDARRTGGKVFANPRNAAAGSLRQLDPR
ITAKRPLTFFCYGVGVLEGGELPDTHLGRLLQFKKWGLPVSDRVTLCESA
EEVLAFYHKVEEDRPTLGFDIDGVVIKVNSLAQQEQLGFVARAPRWAVAF
KFPAQEQMTFVRDVEFQVGRTGAITPVARLEPVHVAGVLVSNATLHNADE
IERLGLRIGDKVVIRRAGDVIPQVVNVVLSERPEDTREVVFPTHCPVCGS
DVERVEGEAVARCTGGLICGAQRKESLKHFVSRRAMDVDGMGDKIIDQLV
EKEYVHTPADLFKLTAGKLTGLERMGPKSAQNVVNALEKAKETTFARFLY
ALGIREVGEATAAGLAAYFGTLEALEAASIEELQKVPDVGIVVASHVHNF
FAEESNRNVISELLAEGVHWPAP
Ligand information
Ligand ID0XS
InChIInChI=1S/C10H6BrF3N4O/c11-5-2-3-1-4(8(16)19)7(15)18-9(3)17-6(5)10(12,13)14/h1-2H,(H2,16,19)(H2,15,17,18)
InChIKeyCENBBVPSOFGGNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC(=O)c1cc2cc(Br)c(nc2nc1N)C(F)(F)F
OpenEye OEToolkits 1.7.6c1c2cc(c(nc2nc(c1C(=O)N)N)C(F)(F)F)Br
ACDLabs 12.01FC(F)(F)c2nc1nc(c(cc1cc2Br)C(=O)N)N
FormulaC10 H6 Br F3 N4 O
Name2-amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
ChEMBLCHEMBL2163365
DrugBank
ZINCZINC000095556038
PDB chain4glx Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4glx Structure-guided design, synthesis and biological evaluation of novel DNA ligase inhibitors with in vitro and in vivo anti-staphylococcal activity.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L80 L114 K115 L116 E173 Y225 V288 K290 W309
Binding residue
(residue number reindexed from 1)		L74 L101 K102 L103 E160 Y212 V275 K277 W296
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,Kd=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y225 T427
Catalytic site (residue number reindexed from 1) Y212 T414
Enzyme Commision number 6.5.1.2: DNA ligase (NAD(+)).
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003911 DNA ligase (NAD+) activity
Biological Process
GO:0006260 DNA replication
GO:0006281 DNA repair

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Molecular Function
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Biological Process
External links
PDB RCSB:4glx, PDBe:4glx, PDBj:4glx
PDBsum4glx
PubMed23006603
UniProtP15042|DNLJ_ECOLI DNA ligase (Gene Name=ligA)

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