Structure of PDB 5eqy Chain A Binding Site BS01

Receptor Information
>5eqy Chain A (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPD
TTATLGDEPRKVLLRLYGAEAMVLESVMFAILAERSLGPKLYGIFPQGRL
EQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEK
YLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHN
DCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYS
YEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEM
LLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKL
GV
Ligand information
Ligand ID5RA
InChIInChI=1S/C27H37N5/c1-29-11-3-13-31(17-15-29)21-23-5-8-25(9-6-23)27-10-7-24(19-26(27)20-28)22-32-14-4-12-30(2)16-18-32/h5-10,19H,3-4,11-18,21-22H2,1-2H3
InChIKeyMJTWJYMXCDQAOT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(CN4CCCN(C)CC4)cc3C#N
OpenEye OEToolkits 2.0.4CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(cc3C#N)CN4CCCN(CC4)C
FormulaC27 H37 N5
Name5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile
ChEMBLCHEMBL3763540
DrugBank
ZINCZINC000224229848
PDB chain5eqy Chain A Residue 501 [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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PDB5eqy Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D306 Y333 Y354 F361 W420 E434 F435
Binding residue
(residue number reindexed from 1)		D201 Y228 Y249 F256 W315 E329 F330
Annotation score1
Binding affinityMOAD: Kd=10nM
PDBbind-CN: -logKd/Ki=8.00,Kd=10nM
BindingDB: IC50=66nM,Kd=10.0nM
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.
External links
PDB RCSB:5eqy, PDBe:5eqy, PDBj:5eqy
PDBsum5eqy
PubMed26700752
UniProtP35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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