Structure of PDB 3g15 Chain B Binding Site BS03

Receptor Information

>3g15 Chain B (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RRRAYLWCKEFLPAWMLFQCVLLRLMVLESVMFAILAERSLGPKLYGIFP
QGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFG
TMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVV
FCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWM
YDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSII
KEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQ
KRKLGV

Ligand information

Ligand ID

HC6

InChI

InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2/t23-,24-/m1/s1

InChIKey

JIWUESGGKYLPPG-DNQXCXABSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	C[N+]1(CCO[C@](C1)(c2ccc(cc2)c3ccc(cc3)[C@]4(C[N+](CCO4)(C)C)O)O)C
CACTVS 3.341	C[N+]1(C)CCO[C](O)(C1)c2ccc(cc2)c3ccc(cc3)[C]4(O)C[N+](C)(C)CCO4
CACTVS 3.341	C[N+]1(C)CCO[C@](O)(C1)c2ccc(cc2)c3ccc(cc3)[C@@]4(O)C[N+](C)(C)CCO4
OpenEye OEToolkits 1.5.0	C[N+]1(CCOC(C1)(c2ccc(cc2)c3ccc(cc3)C4(C[N+](CCO4)(C)C)O)O)C
ACDLabs 10.04	OC1(OCC[N+](C)(C)C1)c2ccc(cc2)c3ccc(cc3)C4(O)OCC[N+](C)(C)C4

Formula

C24 H34 N2 O4

Name

(2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium)

PDB chain

3g15 Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	3g15 Crystal structures of human choline kinase isoforms in complex with hemicholinium-3: single amino acid near the active site influences inhibitor sensitivity.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	D306 Y333 Y354 F361 W420 W423 I433 E434 F435 Y440
Binding residue (residue number reindexed from 1)	D155 Y182 Y203 F210 W269 W272 I282 E283 F284 Y289
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.

External links

PDB	RCSB:3g15, PDBe:3g15, PDBj:3g15
PDBsum	3g15
PubMed	20299452
UniProt	P35790\|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

[Back to BioLiP]