Structure of PDB 1cbk Chain B Binding Site BS02

Receptor Information
>1cbk Chain B (length=160) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MITAYIALGSNLNTPVEQLHAALKAISQLSNTHLVTTSSFYKSKPLGPQD
QPDYVNAVAKIETELSPLKLLDELQRIENEQGRVRLRRWGERTLDLDILL
YGNEIIQNERLTIPHYDMHNREFVIVPLFEIASDLVLPNSQIITELVKQF
ADHKMIKLNP
Ligand information
Ligand IDROI
InChIInChI=1S/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)
InChIKeyJMLQSLXEUWNWFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(=NC2=C(N1)N=C(NC2=O)N)O)C
CACTVS 3.341CC1(C)NC2=C(N=C1O)C(=O)NC(=N2)N
ACDLabs 10.04O=C1C=2N=C(O)C(NC=2N=C(N1)N)(C)C
FormulaC8 H11 N5 O2
Name7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN
ChEMBL
DrugBankDB02278
ZINCZINC000012501824
PDB chain1cbk Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cbk The structure and function of the 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase from Haemophilus influenzae.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		K44 P45 L46 Y54 N56 W89 R92 F123
Binding residue
(residue number reindexed from 1)		K44 P45 L46 Y54 N56 W89 R92 F123
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R83 R92 D95 D97
Catalytic site (residue number reindexed from 1) R83 R92 D95 D97
Enzyme Commision number 2.7.6.3: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase.
Gene Ontology
Molecular Function
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:1cbk, PDBe:1cbk, PDBj:1cbk
PDBsum1cbk
PubMed10080886
UniProtP43777|HPPK_HAEIN 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (Gene Name=folK)

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