Structure of PDB 4ucs Chain A Binding Site BS02

Receptor Information
>4ucs 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 ID9MJ
InChIInChI=1S/C7H7N5O2/c8-6-10-5(4-2-1-3-14-4)11-12(6)7(9)13/h1-3H,(H2,9,13)(H2,8,10,11)
InChIKeyNBDYCQJTOKDLCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(oc1)c2nc(n(n2)C(=O)N)N
CACTVS 3.385NC(=O)n1nc(nc1N)c2occc2
ACDLabs 12.01O=C(n1nc(nc1N)c2occc2)N
FormulaC7 H7 N5 O2
Name5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000263620780
PDB chain4ucs Chain A Residue 1319 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ucs From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L82 E114 K116 L117 Y226 V289 K291
Binding residue
(residue number reindexed from 1)		L82 E114 K116 L117 Y226 V289 K291
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.21,IC50=61uM
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:4ucs, PDBe:4ucs, PDBj:4ucs
PDBsum4ucs
PubMed
UniProtP43813|DNLJ_HAEIN DNA ligase (Gene Name=ligA)

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