Structure of PDB 5etp Chain A Binding Site BS06

Receptor Information
>5etp Chain A (length=160) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQ
DQPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDI
MLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILH
TRAFDKLNKW
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 chain5etp Chain A Residue 209 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5etp Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		T42 P43 L45 Y53 N55 W89 R121 F123
Binding residue
(residue number reindexed from 1)		T44 P45 L47 Y55 N57 W91 R123 F125
Annotation score1
Binding affinityMOAD: Kd=0.7uM
PDBbind-CN: -logKd/Ki=6.15,Kd=0.7uM
BindingDB: Kd=700nM
Enzymatic activity
Catalytic site (original residue number in PDB) R82 R92 D95 D97
Catalytic site (residue number reindexed from 1) R84 R94 D97 D99
Enzyme Commision number 2.7.6.3: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5etp, PDBe:5etp, PDBj:5etp
PDBsum5etp
PubMed27094768
UniProtP26281|HPPK_ECOLI 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (Gene Name=folK)

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