Structure of PDB 4ucu Chain A Binding Site BS01

Receptor Information
>4ucu Chain A (length=318) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTNIQTQLDNLRKTLRQYEYEYHVLDNPSVPDSEYDRLFHQLKALELEHP
EFLTSDSPTQRVGAKPLSGFSQIRHEIPMLSLDNAFSDAEFNAFVKRIED
RLILLPKPLTFCCEPKLDGLAVSILYVNGELTQAATRGDGTTGEDITANI
RTIRNVPLQLLTDNPPARLEVRGEVFMPHAGFERLNKYALEHNEKTFANP
RNAAAGSLRQLDPNITSKRPLVLNAYGIGIAEGVDLPTTHYARLQWLKSI
GIPVNPEIRLCNGADEVLGFYRDIQNKRSSLGYDIDGTVLKINDIALQNE
LGFISKAPRWAIAYKFPA
Ligand information
Ligand ID8HC
InChIInChI=1S/C10H7NO3/c12-8-3-1-2-6-4-5-7(10(13)14)11-9(6)8/h1-5,12H,(H,13,14)
InChIKeyUHBIKXOBLZWFKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1nc2c(O)cccc2cc1
CACTVS 3.385OC(=O)c1ccc2cccc(O)c2n1
OpenEye OEToolkits 1.7.6c1cc2ccc(nc2c(c1)O)C(=O)O
FormulaC10 H7 N O3
Name8-hydroxyquinoline-2-carboxylic acid
ChEMBLCHEMBL1368601
DrugBank
ZINCZINC000000066137
PDB chain4ucu Chain A Residue 1319 [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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PDB4ucu From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L80 L82 E114 Y226 K291
Binding residue
(residue number reindexed from 1)		L80 L82 E114 Y226 K291
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.35,IC50=447uM
Enzymatic activity
Catalytic site (original residue number in PDB) E114 K116 D118 Y226 K315
Catalytic site (residue number reindexed from 1) E114 K116 D118 Y226 K315
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:4ucu, PDBe:4ucu, PDBj:4ucu
PDBsum4ucu
PubMed
UniProtP43813|DNLJ_HAEIN DNA ligase (Gene Name=ligA)

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