Structure of PDB 5eqe Chain A Binding Site BS01

Receptor Information

>5eqe Chain A (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSL
PDTTATLGDEPRKVLLRLYGAIMVLESVMFAILAERSLGPKLYGIFPQGR
LEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTME
KYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCH
NDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDY
SYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEE
MLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRK
LGV

Ligand information

Ligand ID

5R8

InChI

InChI=1S/C14H23N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-12,15H2,1H3

InChIKey

AQLZGQUKWNQYPH-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.4	CN1CCCN(CC1)Cc2ccc(cc2)CN
CACTVS 3.385	CN1CCCN(CC1)Cc2ccc(CN)cc2

Formula

C14 H23 N3

Name

[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine

PDB chain

5eqe Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5eqe Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	D306 Y354 W420 F435 Y440
Binding residue (residue number reindexed from 1)	D202 Y250 W316 F331 Y336
Annotation score	1
Binding affinity	MOAD: Kd=132uM PDBbind-CN: -logKd/Ki=3.88,Kd=132uM BindingDB: Kd=132000nM,IC50=87000nM

Enzymatic activity

Enzyme Commision number

2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.

External links

PDB	RCSB:5eqe, PDBe:5eqe, PDBj:5eqe
PDBsum	5eqe
PubMed	26700752
UniProt	P35790\|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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