Structure of PDB 5ett Chain B Binding Site BS02

Receptor Information
>5ett Chain B (length=157) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIQAYLGLGSNIGDRESQLNDAIKILNEYDGISVSNISPIYETAPVGYTE
QPNFLNLCVEIQTTLTVLQLLECCLKTEECLHRIRKERWGPRTLDVDILL
YGEEMIDLPKLSVPHPRMNERAFVLIPLNDIAANVVEPRSKLKVKDLVFV
DDSVKRY
Ligand information
Ligand ID5RY
InChIInChI=1S/C13H9FN6OS/c14-8-3-6(4-15)1-2-7(8)5-22-13-17-9-10(19-13)18-12(16)20-11(9)21/h1-3H,5H2,(H4,16,17,18,19,20,21)
InChIKeyGEUVDHJEINQZML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(c(cc1C#N)F)CSc2[nH]c3c(n2)C(=O)NC(=N3)N
CACTVS 3.385NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1
FormulaC13 H9 F N6 O S
Name4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile
ChEMBLCHEMBL3819281
DrugBank
ZINCZINC000584905216
PDB chain5ett Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ett Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		T43 A44 P45 V46 Y48 Q51 F54 N56 W89 G90 P91 R92 F123
Binding residue
(residue number reindexed from 1)		T43 A44 P45 V46 Y48 Q51 F54 N56 W89 G90 P91 R92 F123
Annotation score1
Binding affinityMOAD: Kd=0.59uM
PDBbind-CN: -logKd/Ki=6.23,Kd=0.59uM
Enzymatic activity
Catalytic site (original residue number in PDB) R83 R92 D95 D97
Catalytic site (residue number reindexed from 1) R83 R92 D95 D97
Enzyme Commision number 2.7.6.3: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase.
Gene Ontology
Molecular Function
GO:0003848 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0009396 folic acid-containing compound biosynthetic process
GO:0016310 phosphorylation
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ett, PDBe:5ett, PDBj:5ett
PDBsum5ett
PubMed27094768
UniProtQ2G0Q5

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