Structure of PDB 5etl Chain A Binding Site BS05

Receptor Information
>5etl Chain A (length=155) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAMTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGP
QDQPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKRTLDLDIMLFGN
EVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFD
KLNKW
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 A Residue 206 [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)		T42 P43 L45 Y53 N55 R121 F123
Binding residue
(residue number reindexed from 1)		T45 P46 L48 Y56 N58 R118 F120
Annotation score1
Binding affinityMOAD: Kd=23uM
PDBbind-CN: -logKd/Ki=4.64,Kd=23uM
Enzymatic activity
Catalytic site (original residue number in PDB) R82 R92 D95 D97
Catalytic site (residue number reindexed from 1) R85 R89 D92 D94
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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