Structure of PDB 4cc5 Chain A Binding Site BS01

Receptor Information
>4cc5 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 IDL5V
InChIInChI=1S/C6H4ClN5/c7-5-2-8-1-4(11-5)6-9-3-10-12-6/h1-3H,(H,9,10,12)
InChIKeyKOARCKONUFDYQJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(nc(cn1)Cl)c2nc[nH]n2
ACDLabs 12.01Clc2nc(c1ncnn1)cnc2
CACTVS 3.385Clc1cncc(n1)c2n[nH]cn2
FormulaC6 H4 Cl N5
Name2-chloranyl-6-(1H-1,2,4-triazol-3-yl)pyrazine
ChEMBLCHEMBL3099705
DrugBank
ZINC
PDB chain4cc5 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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PDB4cc5 Fragment-Based Discovery of 6-Azaindazoles as Inhibitors of Bacterial DNA Ligase.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		L82 E110 Y219 K283
Binding residue
(residue number reindexed from 1)		L81 E109 Y218 K282
Annotation score1
Binding affinityMOAD: Kd=38uM
PDBbind-CN: -logKd/Ki=4.42,Kd=38uM
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:4cc5, PDBe:4cc5, PDBj:4cc5
PDBsum4cc5
PubMed24900632
UniProtQ9AIU7|DNLJ_STAAU DNA ligase (Gene Name=ligA)

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