Structure of PDB 4glx Chain A Binding Site BS04

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 IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4glx Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		C408 C411 C426 C432
Binding residue
(residue number reindexed from 1)		C395 C398 C413 C419
Annotation score4
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

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

[Back to BioLiP]