Structure of PDB 3pn1 Chain A Binding Site BS02

Receptor Information
>3pn1 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 IDIWH
InChIInChI=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)
InChIKeyTUJVPUNUHQIBSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc(c(c1)C)CN2C=C(C=CC2=O)C(=O)N
ACDLabs 12.01O=C(C1=CN(C(=O)C=C1)Cc2c(cc(cc2)C)C)N
CACTVS 3.370Cc1ccc(CN2C=C(C=CC2=O)C(N)=O)c(C)c1
FormulaC15 H16 N2 O2
Name1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000058649616
PDB chain3pn1 Chain A Residue 320 [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]
PDB3pn1 Novel Bacterial NAD+-Dependent DNA Ligase Inhibitors with Broad-Spectrum Activity and Antibacterial Efficacy In Vivo.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y22 D32 Y35
Binding residue
(residue number reindexed from 1)		Y22 D32 Y35
Annotation score1
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:3pn1, PDBe:3pn1, PDBj:3pn1
PDBsum3pn1
PubMed21189350
UniProtP43813|DNLJ_HAEIN DNA ligase (Gene Name=ligA)

[Back to BioLiP]