Structure of PDB 4ad6 Chain A Binding Site BS01

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 A 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)		T43 A44 V46 F54 N56 D95 F123
Binding residue
(residue number reindexed from 1)		T45 A46 V48 F56 N58 D97 F125
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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