Structure of PDB 4ad6 Chain A Binding Site BS02

Receptor Information
>4ad6 Chain A (length=160) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMIQAYLGLGSNIGDRESQLNDAIKILNEYDGISVSNISPIYETAPVGY
TEQPNFLNLCVEIQTTLTVLQLLECCLKTEECLHRIRKERWGPRTLDVDI
LLYGEEMIDLPKLSVPHPRMNERAFVLIPLNDIAANVVEPRSKLKVKDLV
FVDDSVKRYK
Ligand information
Ligand IDGSY
InChIInChI=1S/C7H9N5O2S/c8-6-9-4-3(5(14)11-6)12(1-2-13)7(15)10-4/h13H,1-2H2,(H4,8,9,10,11,14,15)
InChIKeyOYFBJNRCXXDVIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C(CO)n1c2c(nc1S)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2nc(S)n(CCO)c2C(=O)N1
ACDLabs 12.01O=C1c2c(N=C(N1)N)nc(S)n2CCO
FormulaC7 H9 N5 O2 S
Name7-(2-HYDROXYETHYL)-8-MERCAPTOGUANINE
ChEMBL
DrugBank
ZINCZINC000098208970
PDB chain4ad6 Chain B Residue 1159 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ad6 Exploring the Chemical Space Around 8-Mercaptoguanine as a Route to New Inhibitors of the Folate Biosynthesis Enzyme Hppk.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		P109 K110
Binding residue
(residue number reindexed from 1)		P111 K112
Annotation score1
Binding affinityMOAD: Kd=16.7uM
PDBbind-CN: -logKd/Ki=4.78,Kd=16.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) R83 R92 D95 D97
Catalytic site (residue number reindexed from 1) R85 R94 D97 D99
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
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:4ad6, PDBe:4ad6, PDBj:4ad6
PDBsum4ad6
PubMed23565155
UniProtA0A0H3JKY1

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