Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | adenosine diphosphate | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N | ||||
| InChI | 1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | XTWYTFMLZFPYCI-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 6022 | ||||
| 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 AYLWCKEFLP100 GAWRGLREDE110 FHISVIRGGL120 SNMLFQCSLP130 DTTATLGDEP 140 RKVLLRLYGA150 AEAMVLESVM183 FAILAERSLG193 PKLYGIFPQG203 RLEQFIPSRR 213 LDTEELSLPD223 ISAEIAEKMA233 TFHGMKMPFN243 KEPKWLFGTM253 EKYLKEVLRI 263 KFTEESRIKK273 LHKLLSYNLP283 LELENLRSLL293 ESTPSPVVFC303 HNDCQEGNIL 313 LLEGRENSEK323 QKLMLIDFEY333 SSYNYRGFDI343 GNHFCEWMYD353 YSYEKYPFFR 363 ANIRKYPTKK373 QQLHFISSYL383 PAFQNDFENL393 STEEKSIIKE403 EMLLEVNRFA 413 LASHFLWGLW423 SIVQAKISSI433 EFGYMDYAQA443 RFDAYFHQKR453 KLGV |
|||||
|
|
||||||
| PDB ID: 2CKP Crystal structure of Human Choline Kinase alpha-2 in complex with ADP | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [2] |
| PDB Sequence |
RTRRRAYLWC
95 KEFLPGAWRG105 LREDEFHISV115 IRGGLSNMLF125 QCSLPPRKVL144 LRLYAMVLES 181 VMFAILAERS191 LGPKLYGIFP201 QGRLEQFIPS211 RRLDTEELSL221 PDISAEIAEK 231 MATFHGMKMP241 FNKEPKWLFG251 TMEKYLKEVL261 SRIKKLHKLL278 SYNLPLELEN 288 LRSLLESTPS298 PVVFCHNDCQ308 EGNILMLIDF331 EYSSYNYRGF341 DIGNHFCEWM 351 YDYSYEKYPF361 FRANIRKYPT371 KKQQLHFISS381 YLPAFQNDFE391 NLSTEEKSII 401 KEEMLLEVNR411 FALASHFLWG421 LWSIVQAKIS431 SIEFGYMDYA441 QARFDAYFHQ 451 KRKLGV
|
|||||
|
|
ILE116
4.498
ARG117
2.778
ASN122
3.234
LEU124
3.279
LEU144
3.970
ARG146
2.672
PRO194
3.943
GLU206
3.482
GLN207
2.632
PHE208
3.376
|
|||||
| 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 | Elucidation of human choline kinase crystal structures in complex with the products ADP or phosphocholine. J Mol Biol. 2006 Nov 24;364(2):136-51. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.