Structure of PDB 4cc6 Chain A Binding Site BS01

Receptor Information
>4cc6 Chain A (length=308) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLSSRVNELHDLLNQYSYEYYVEDNPSVPDSEYDKLLHELIKIEEEHPE
YKTVDSPTVRVGGEAQASFNKVNHDTPMLSLGNAFNEDDLRKFDQRIREQ
IGNVEYMCELKIDGLAVSLKYVDGYFVQGLTRGDGTTGEDITENLKTIHA
IPLKMKEPLNVEVRGEAYMPRRSFLRLNEEKEKNDEQLFANPRNAAAGSL
RQLDSKLTAKRKLSVFIYSVNDFTDFNARSQSEALDELDKLGFTTNKNRA
RVNNIDGVLEYIEKWTSQRESLPYDIDGIVIKVNDLDQQDEMGFTQKSPR
WAIAYKFP
Ligand information
Ligand IDL5Y
InChIInChI=1S/C14H12F3N5O/c15-14(16,17)12-6-8(19-3-4-23)5-10(20-12)13-9-1-2-18-7-11(9)21-22-13/h1-2,5-7,23H,3-4H2,(H,19,20)(H,21,22)
InChIKeyCNTAIQDCYAEVFL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cncc2c1c(n[nH]2)c3cc(cc(n3)C(F)(F)F)NCCO
CACTVS 3.385OCCNc1cc(nc(c1)C(F)(F)F)c2n[nH]c3cnccc23
ACDLabs 12.01FC(F)(F)c3nc(c2nnc1cnccc12)cc(NCCO)c3
FormulaC14 H12 F3 N5 O
Name2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol
ChEMBLCHEMBL3099714
DrugBank
ZINCZINC000098209098
PDB chain4cc6 Chain A Residue 1311 [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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PDB4cc6 Fragment-Based Discovery of 6-Azaindazoles as Inhibitors of Bacterial DNA Ligase.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		L80 L82 E110 L111 K112 I113 Y219 K283
Binding residue
(residue number reindexed from 1)		L79 L81 E109 L110 K111 I112 Y218 K282
Annotation score1
Binding affinityMOAD: ic50=0.23uM
PDBbind-CN: -logKd/Ki=6.64,IC50=0.23uM
BindingDB: IC50=230nM
Enzymatic activity
Catalytic site (original residue number in PDB) E110 K112 D114 Y219 K307
Catalytic site (residue number reindexed from 1) E109 K111 D113 Y218 K306
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:4cc6, PDBe:4cc6, PDBj:4cc6
PDBsum4cc6
PubMed24900632
UniProtQ9AIU7|DNLJ_STAAU DNA ligase (Gene Name=ligA)

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