Structure of PDB 5eqp Chain B Binding Site BS01

Receptor Information

>5eqp Chain B (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPD
TTATLGDEPRKVLLRLYGMVLESVMFAILAERSLGPKLYGIFPQGRLEQF
IPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLK
EVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQ
EGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEK
YPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLE
VNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV

Ligand information

Ligand ID

5R9

InChI

InChI=1S/C16H21N3/c1-18-8-3-9-19(11-10-18)13-14-5-6-16-15(12-14)4-2-7-17-16/h2,4-7,12H,3,8-11,13H2,1H3

InChIKey

DIQRHBUDTKMUNJ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CN1CCCN(CC1)Cc2ccc3ncccc3c2
OpenEye OEToolkits 2.0.4	CN1CCCN(CC1)Cc2ccc3c(c2)cccn3

Formula

C16 H21 N3

Name

6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline

PDB chain

5eqp 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	5eqp Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
Resolution	2.35 Å
Binding residue (original residue number in PDB)	D306 Q308 Y333 Y354 W420 W423 F435
Binding residue (residue number reindexed from 1)	D198 Q200 Y225 Y246 W312 W315 F327
Annotation score	1
Binding affinity	MOAD: Kd=4uM BindingDB: Kd=4000nM,IC50=3900nM

Enzymatic activity

Enzyme Commision number

2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.

External links

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

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