Structure of PDB 4ufz Chain A Binding Site BS02

Receptor Information
>4ufz Chain A (length=317) 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
LGFISKAPRWAIAYKFP
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 chain4ufz 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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PDB4ufz Negishi Cross-Coupling Enabled Synthesis of Novel Nad(+)-Dependent DNA Ligase Inhibitors and Sar Development.
Resolution2.33 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:4ufz, PDBe:4ufz, PDBj:4ufz
PDBsum4ufz
PubMed26463129
UniProtP43813|DNLJ_HAEIN DNA ligase (Gene Name=ligA)

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