Structure of PDB 5eqe Chain B Binding Site BS01

Receptor Information

>5eqe Chain B (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATL
GDEPRKVLLRLYGMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRR
LDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRI
KFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNIL
LLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFR
ANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFA
LASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV

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 B 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 Q308 Y354 W420 W423 I433 F435 Y440
Binding residue (residue number reindexed from 1)	D193 Q195 Y241 W307 W310 I320 F322 Y327
Annotation score	1
Binding affinity	MOAD: 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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