Structure of PDB 5etm Chain A Binding Site BS01

Receptor Information
>5etm Chain A (length=159) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQD
QPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIM
LFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHT
RAFDKLNKW
Ligand information
Ligand ID5RW
InChIInChI=1S/C12H10FN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
InChIKeyIPIQHVUANDTQPN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3
OpenEye OEToolkits 2.0.4c1cc(ccc1CSc2[nH]c3c(n2)N=C(NC3=O)N)F
FormulaC12 H10 F N5 O S
Name2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
ChEMBLCHEMBL3819104
DrugBank
ZINCZINC000004778918
PDB chain5etm Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5etm Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		T42 P43 P44 L45 Y53 N55 W89 R121 F123
Binding residue
(residue number reindexed from 1)		T43 P44 P45 L46 Y54 N56 W90 R122 F124
Annotation score1
Binding affinityMOAD: Kd=3.9uM
PDBbind-CN: -logKd/Ki=5.41,Kd=3.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) R82 R92 D95 D97
Catalytic site (residue number reindexed from 1) R83 R93 D96 D98
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
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Biological Process
External links
PDB RCSB:5etm, PDBe:5etm, PDBj:5etm
PDBsum5etm
PubMed27094768
UniProtP26281|HPPK_ECOLI 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (Gene Name=folK)

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