Structure of PDB 5etl Chain D Binding Site BS01

Receptor Information
>5etl Chain D (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 ID5RV
InChIInChI=1S/C13H10N6OS/c14-5-7-3-1-2-4-8(7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
InChIKeyUBLPQTIVHIXXSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)N=C(N3)N)C#N
CACTVS 3.385NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N
FormulaC13 H10 N6 O S
Name2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile
ChEMBLCHEMBL3818695
DrugBank
ZINCZINC000584905314
PDB chain5etl Chain C Residue 205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5etl Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		W89 Y116
Binding residue
(residue number reindexed from 1)		W91 Y118
Annotation score1
Binding affinityMOAD: Kd=23uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5etl, PDBe:5etl, PDBj:5etl
PDBsum5etl
PubMed27094768
UniProtP26281|HPPK_ECOLI 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (Gene Name=folK)

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