Structure of PDB 5etq Chain B Binding Site BS04

Receptor Information
>5etq 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 IDYH2
InChIInChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
InChIKeyGWZOSZRSFBULCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2[nH]c(SCc3ccc(cc3)C#N)nc2C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)C#N
ACDLabs 12.01N#Cc1ccc(cc1)CSc3nc2c(N=C(N)NC2=O)n3
FormulaC13 H10 N6 O S
Name4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile
ChEMBLCHEMBL3233202
DrugBank
ZINCZINC000004639554
PDB chain5etq Chain B Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5etq Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		T43 A44 P45 V46 Q51 F54 N56 G90 P91 R92 F123
Binding residue
(residue number reindexed from 1)		T43 A44 P45 V46 Q51 F54 N56 G90 P91 R92 F123
Annotation score1
Binding affinityMOAD: Kd=0.33uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5etq, PDBe:5etq, PDBj:5etq
PDBsum5etq
PubMed27094768
UniProtQ2G0Q5

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