Structure of PDB 4ucv Chain A Binding Site BS02

Receptor Information

>4ucv Chain A (length=318) Species: 727 (Haemophilus influenzae)

MTNIQTQLDNLRKTLRQYEYEYHVLDNPSVPDSEYDRLFHQLKALELEHP
EFLTSDSPTQRVGAKPLSGFSQIRHEIPMLSLDNAFSDAEFNAFVKRIED
RLILLPKPLTFCCEPKLDGLAVSILYVNGELTQAATRGDGTTGEDITANI
RTIRNVPLQLLTDNPPARLEVRGEVFMPHAGFERLNKYALEHNEKTFANP
RNAAAGSLRQLDPNITSKRPLVLNAYGIGIAEGVDLPTTHYARLQWLKSI
GIPVNPEIRLCNGADEVLGFYRDIQNKRSSLGYDIDGTVLKINDIALQNE
LGFISKAPRWAIAYKFPA

Ligand information

• Ligand ID: I6G
• InChI: InChI=1S/C11H12N2O2/c1-6-7(2)13-11-9(15-3)5-4-8(14)10(11)12-6/h4-5,14H,1-3H3
• InChIKey: YKNPPZPHWDKZHL-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1c(nc2c(ccc(c2n1)O)OC)C
  ACDLabs 12.01: n1c2c(O)ccc(OC)c2nc(c1C)C
  CACTVS 3.385: COc1ccc(O)c2nc(C)c(C)nc12
• Formula: C11 H12 N2 O2
• Name: 8-methoxy-2,3-dimethylquinoxalin-5-ol
• ZINC: ZINC000263621281
• PDB chain: 4ucv Chain A Residue 1320

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ucv From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): L80 L82 E114 E174 Y226 K291
• Binding residue (residue number reindexed from 1): L80 L82 E114 E174 Y226 K291
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=2.88,IC50=1310uM

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

External links

• PDB: RCSB:4ucv, PDBe:4ucv, PDBj:4ucv
• PDBsum: 4ucv
• UniProt: P43813|DNLJ_HAEIN DNA ligase (Gene Name=ligA)