Structure of PDB 4ucr Chain A Binding Site BS01

Receptor Information

>4ucr Chain A (length=317) Species: 727 (Haemophilus influenzae)

MTNIQTQLDNLRKTLRQYEYEYHVLDNPSVPDSEYDRLFHQLKALELEHP
EFLTSDSPTQRVGAKPLSGFSQIRHEIPMLSLDNAFSDAEFNAFVKRIED
RLILLPKPLTFCCEPKLDGLAVSILYVNGELTQAATRGDGTTGEDITANI
RTIRNVPLQLLTDNPPARLEVRGEVFMPHAGFERLNKYALEHNEKTFANP
RNAAAGSLRQLDPNITSKRPLVLNAYGIGIAEGVDLPTTHYARLQWLKSI
GIPVNPEIRLCNGADEVLGFYRDIQNKRSSLGYDIDGTVLKINDIALQNE
LGFISKAPRWAIAYKFP

Ligand information

• Ligand ID: IWH
• InChI: InChI=1S/C15H16N2O2/c1-10-3-4-12(11(2)7-10)8-17-9-13(15(16)19)5-6-14(17)18/h3-7,9H,8H2,1-2H3,(H2,16,19)
• InChIKey: TUJVPUNUHQIBSM-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: Cc1ccc(c(c1)C)CN2C=C(C=CC2=O)C(=O)N
  ACDLabs 12.01: O=C(C1=CN(C(=O)C=C1)Cc2c(cc(cc2)C)C)N
  CACTVS 3.370: Cc1ccc(CN2C=C(C=CC2=O)C(N)=O)c(C)c1
• Formula: C15 H16 N2 O2
• Name: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• ZINC: ZINC000058649616
• PDB chain: 4ucr Chain A Residue 1318

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ucr From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): Y22 D32 Y35
• Binding residue (residue number reindexed from 1): Y22 D32 Y35
• Annotation score: 1

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