Structure of PDB 1q0n Chain A Binding Site BS04

Receptor Information
>1q0n Chain A (length=158) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQ
PDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIML
FGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTR
AFDKLNKW
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 chain1q0n Chain A Residue 181 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1q0n Catalytic Center Assembly of Hppk as Revealed by the Crystal Structure of a Ternary Complex at 1.25 A Resolution
Resolution1.25 Å
Binding residue
(original residue number in PDB)		T42 P43 L45 Y53 N55 W89 D95 F123
Binding residue
(residue number reindexed from 1)		T42 P43 L45 Y53 N55 W89 D95 F123
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R82 R92 D95 D97
Catalytic site (residue number reindexed from 1) R82 R92 D95 D97
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:1q0n, PDBe:1q0n, PDBj:1q0n
PDBsum1q0n
PubMed11080626
UniProtP26281|HPPK_ECOLI 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (Gene Name=folK)

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