Structure of PDB 1ru1 Chain A Binding Site BS04

Receptor Information
>1ru1 Chain A (length=143) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPPDYLNA
AVALETSLAPEELLNHTQRIELQQGRRTLDLDIMLFGNEVINTERLTVPH
YDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW
Ligand information
Ligand IDPH2
InChIInChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)
InChIKeyCQQNNQTXUGLUEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC2=C(N=C(CO)CN2)C(=O)N1
ACDLabs 10.04O=C1NC(=NC=2NCC(=NC1=2)CO)N
OpenEye OEToolkits 1.5.0C1C(=NC2=C(N1)N=C(NC2=O)N)CO
FormulaC7 H9 N5 O2
Name2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE
ChEMBLCHEMBL1233322
DrugBankDB02119
ZINC
PDB chain1ru1 Chain A Residue 181 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1ru1 Essential Roles of a Dynamic Loop in the Catalysis of 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		T42 P43 Y53 N55 D95 F123
Binding residue
(residue number reindexed from 1)		T42 P43 Y47 N49 D80 F108
Annotation score5
Binding affinityMOAD: Kd=18uM
Enzymatic activity
Catalytic site (original residue number in PDB) R92 D95 D97
Catalytic site (residue number reindexed from 1) R77 D80 D82
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:1ru1, PDBe:1ru1, PDBj:1ru1
PDBsum1ru1
PubMed14769023
UniProtP26281|HPPK_ECOLI 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (Gene Name=folK)

[Back to BioLiP]