Structure of PDB 5fut Chain A Binding Site BS01

Receptor Information
>5fut Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSL
PDTTATLGDEPRKVLLRLYGGAEAMVLESVMFAILAERSLGPKLYGIFPQ
GRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGT
MEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVF
CHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMY
DYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIK
EEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQK
RKLGV
Ligand information
Ligand IDPQ7
InChIInChI=1S/C34H42N4/c1-35(2)33-17-23-36(24-18-33)27-31-13-9-29(10-14-31)7-3-4-8-30-11-15-32(16-12-30)28-37-25-19-34(20-26-37)38-21-5-6-22-38/h9-20,23-26H,3-8,21-22,27-28H2,1-2H3/q+2
InChIKeyOXXBKOUHROTSGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(cc4)N5CCCC5)cc3)cc2)cc1
ACDLabs 12.01C([n+]1ccc(cc1)N(C)C)c5ccc(CCCCc4ccc(C[n+]2ccc(cc2)N3CCCC3)cc4)cc5
OpenEye OEToolkits 1.7.6CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)C[n+]4ccc(cc4)N5CCCC5
FormulaC34 H42 N4
Name4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin-1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium
ChEMBLCHEMBL3140162
DrugBank
ZINCZINC000103262564
PDB chain5fut Chain A Residue 1467 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5fut Plasmodium Falciparum Choline Kinase Inhibition Leads to a Major Decrease in Phosphatidylethanolamine Causing Parasite Death.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D306 Y333 Y354 W420 W423 I433 F435 Y440
Binding residue
(residue number reindexed from 1)		D204 Y231 Y252 W318 W321 I331 F333 Y338
Annotation score1
Binding affinityMOAD: Kd=352nM
PDBbind-CN: -logKd/Ki=6.45,Kd=352nM
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.
External links
PDB RCSB:5fut, PDBe:5fut, PDBj:5fut
PDBsum5fut
PubMed27616047
UniProtP35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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