Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T55709 Target Info
Target Name Choline kinase (CHKA)
Synonyms ChoK; CHKA; CHETK-alpha
Target Type Clinical trial Target
Gene Name CHKA
Biochemical Class Kinase
UniProt ID
CHKA_HUMAN
Ligand General Information  Top
Ligand Name (2s,2's)-2,2'-Biphenyl-4,4'-Diylbis(2-Hydroxy-4,4-Dimethylmorpholin-4-Ium) Ligand Info
Canonical SMILES C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C
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
PubChem Compound ID 25023712
Drug Binding Sites of Target  Top
PDB ID: 3G15      Crystal structure of human choline kinase alpha in complex with hemicholinium-3 and ADP
Method X-ray diffraction Resolution 1.70 Å Mutation Yes [1]
PDB Sequence
EQPEPRTRRR
90
AYLWCKEFLP
100
GAWRGLREDE
110
FHISVIRGGL
120
SNMLFQCSLP
130

DTTATLGDEP
140
RKVLLRLYGA
150
AEAMVLESVM
183
FAILAERSLG
193
PKLYGIFPQG
203

RLEQFIPSRR
213
LDTEELSLPD
223
ISAEIAEKMA
233
TFHGMKMPFN
243
KEPKWLFGTM
253

EKYLKEVLRI
263
KFTEESRIKK
273
LHKLLSYNLP
283
LELENLRSLL
293
ESTPSPVVFC
303

HNDCQEGNIL
313
LLEGRENSEK
323
QKLMLIDFEY
333
SSYNYRGFDI
343
GNHFCEWMYD
353

YSYEKYPFFR
363
ANIRKYPTKK
373
QQLHFISSYL
383
PAFQNDFENL
393
STEEKSIIKE
403

EMLLEVNRFA
413
LASHFLWGLW
423
SIVQAKISSI
433
EFGYMDYAQA
443
RFDAYFHQKR
453

KLGV
Residue
Distance (Å)
ASP306
3.104
GLN308
3.562
TYR333
3.213
GLU349
3.922
TYR354
2.997
PHE361
3.248
TRP420
3.352
Residue
Distance (Å)
TRP423
3.502
ILE433
3.684
GLU434
3.363
PHE435
3.518
TYR437
4.814
TYR440
3.472
ARG444
4.857
PDB ID: 3F2R      Crystal structure of human choline kinase alpha in complex with hemicholinium-3
Method X-ray diffraction Resolution 2.35 Å Mutation Yes [2]
PDB Sequence
EQPEPRTRRR
90
AYLWCKEFLP
100
GAWRGLREDE
110
FHISVIRGGL
120
SNMLFQCSLP
130

DTTATLGDEP
140
RKVLLRLYGA
176
MVLESVMFAI
186
LAERSLGPKL
196
YGIFPQGRLE
206

QFIPSRRLDT
216
EELSLPDISA
226
EIAEKMATFH
236
GMKMPFNKEP
246
KWLFGTMEKY
256

LKEVLRIKFT
266
EESRIKKLHK
276
LLSYNLPLEL
286
ENLRSLLEST
296
PSPVVFCHND
306

CQEGNILLLE
316
GRENSEKQKL
326
MLIDFEYSSY
336
NYRGFDIGNH
346
FCEWMYDYSY
356

EKYPFFRANI
366
RKYPTKKQQL
376
HFISSYLPAF
386
QDFENLSTEE
397
KSIIKEEMLL
407

EVNRFALASH
417
FLWGLWSIVQ
427
AKISSIEFGY
437
MDYAQARFDA
447
YFHQKRKL
Residue
Distance (Å)
ASP306
3.107
GLN308
2.779
TYR333
3.273
GLU349
4.008
TYR354
3.304
GLU357
4.893
PHE361
3.139
Residue
Distance (Å)
TRP420
3.422
TRP423
3.486
ILE433
3.926
GLU434
3.352
PHE435
3.378
TYR440
3.345
ARG444
4.805
References  Top
REF 1 Crystal structures of human choline kinase isoforms in complex with hemicholinium-3: single amino acid near the active site influences inhibitor sensitivity. J Biol Chem. 2010 May 21;285(21):16330-40.
REF 2 Crystal structure of human choline kinase alpha in complex with hemicholinium-3

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