Structure of PDB 5etv Chain A Binding Site BS02

Receptor Information
>5etv Chain A (length=158) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMIQAYLGLGSNIGDRESQLNDAIKILNEYDGISVSNISPIYETAPVGYT
EQPNFLNLCVEIQTTLTVLQLLECCLKTEECLHRIRKERWGPRTLDVDIL
LYGEEMIDLPKLSVPHPRMNERAFVLIPLNDIAANVVEPRSKLKVKDLVF
VDDSVKRY
Ligand information
Ligand ID5RZ
InChIInChI=1S/C13H10BrN5O2S/c14-7-3-1-6(2-4-7)8(20)5-22-13-16-9-10(18-13)17-12(15)19-11(9)21/h1-4H,5H2,(H4,15,16,17,18,19,21)
InChIKeyNIDWVLLSHNTXJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N)Br
CACTVS 3.385NC1=Nc2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2C(=O)N1
FormulaC13 H10 Br N5 O2 S
Name2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one
ChEMBLCHEMBL3818894
DrugBank
ZINCZINC000584905284
PDB chain5etv Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5etv Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		T43 A44 P45 V46 G47 F54 N56 R121 F123
Binding residue
(residue number reindexed from 1)		T44 A45 P46 V47 G48 F55 N57 R122 F124
Annotation score1
Binding affinityMOAD: Kd=0.57uM
PDBbind-CN: -logKd/Ki=6.24,Kd=0.57uM
Enzymatic activity
Catalytic site (original residue number in PDB) R83 R92 D95 D97
Catalytic site (residue number reindexed from 1) R84 R93 D96 D98
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
View graph for
Biological Process
External links
PDB RCSB:5etv, PDBe:5etv, PDBj:5etv
PDBsum5etv
PubMed27094768
UniProtQ2G0Q5

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