Structure of PDB 4uct Chain A Binding Site BS02

Receptor Information
>4uct 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 ID5U1
InChIInChI=1S/C9H13N5O/c1-5(2)15-7-6(3)4-14-9(11-7)12-8(10)13-14/h4-5H,1-3H3,(H2,10,13)/p+1
InChIKeyFTYINYVODPUDCY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(OC(C)C)c(c[n+]2nc(N)nc12)C
CACTVS 3.385CC(C)Oc1nc2[nH]c(N)n[n+]2cc1C
OpenEye OEToolkits 1.7.6Cc1c[n+]2c([nH]c(n2)N)nc1OC(C)C
FormulaC9 H14 N5 O
Name2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
ChEMBL
DrugBank
ZINCZINC000263620441
PDB chain4uct Chain A Residue 1320 [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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PDB4uct From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L82 E114 Y226 V289 K291
Binding residue
(residue number reindexed from 1)		L82 E114 Y226 V289 K291
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.12,IC50=767uM
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:4uct, PDBe:4uct, PDBj:4uct
PDBsum4uct
PubMed
UniProtP43813|DNLJ_HAEIN DNA ligase (Gene Name=ligA)

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