Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: TCD-717 | Ligand Info | |||||
| Structure Description | Choline Kinase Alpha in Complex with TCD-717 | PDB:5W6O | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [1] |
| PDB Sequence |
EQPEPRTRRR
90 AYLWCKEFLP100 GAWRGLREDE110 FHISVIRGGL120 SNMLFQCSLP130 DTTATLGDEP 140 RKVLLRLYGE175 AMVLESVMFA185 ILAERSLGPK195 LYGIFPQGRL205 EQFIPSRRLD 215 TEELSLPDIS225 AEIAEKMATF235 HGMKMPFNKE245 PKWLFGTMEK255 YLKEVLRIKF 265 TEESRIKKLH275 KLLSYNLPLE285 LENLRSLLES295 TPSPVVFCHN305 DCQEGNILLL 315 EGRENSEKQK325 LMLIDFEYSS335 YNYRGFDIGN345 HFCEWMYDYS355 YEKYPFFRAN 365 IRKYPTKKQQ375 LHFISSYLPA385 FQNDFENLST395 EEKSIIKEEM405 LLEVNRFALA 415 SHFLWGLWSI425 VQAKISSIEF435 GYMDYAQARF445 DAYFHQKRKL455 GV |
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TYR148
3.206
GLY149
3.753
ALA176
3.785
MET177
3.294
GLU180
3.690
SER181
4.009
ILE199
3.825
PHE200
3.085
PRO201
3.542
GLY203
4.958
TRP248
4.139
LEU249
3.805
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| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human choline kinase alpha in complex with hemicholinium-3 and ADP | PDB:3G15 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [2] |
| 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 |
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Phosphocholine | Ligand Info | |||||
| Structure Description | Crystal structure of Human Choline Kinase alpha 2 in complex with Phosphocholine | PDB:2CKQ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| PDB Sequence |
PRTRRRAYLW
94 CKEFLPGAWR104 GLREDEFHIS114 VIRGGLSNML124 FQCSLPDTTA134 TLGDEPRKVL 144 LRLYGAMVLE180 SVMFAILAER190 SLGPKLYGIF200 PQGRLEQFIP210 SRRLDTEELS 220 LPDISAEIAE230 KMATFHGMKM240 PFNKEPKWLF250 GTMEKYLKEV260 LRIKFTEESR 270 IKKLHKLLSY280 NLPLELENLR290 SLLESTPSPV300 VFCHNDCQEG310 NILLLEGREN 320 SKQKLMLIDF331 EYSSYNYRGF341 DIGNHFCEWM351 YDYSYEKYPF361 FRANIRKYPT 371 KKQQLHFISS381 YLPAFQNDFE391 NLSTEEKSII401 KEEMLLEVNR411 FALASHFLWG 421 LWSIVQAKIS431 SIEFGYMDYA441 QARFDAYFHQ451 KRKLGV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PC or .PC2 or .PC3 or :3PC;style chemicals stick;color identity;select .A:118 or .A:119 or .A:120 or .A:121 or .A:306 or .A:308 or .A:311 or .A:333 or .A:349 or .A:354 or .A:420 or .A:423 or .A:440 or .A:444; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol | Ligand Info | |||||
| Structure Description | Choline Kinase alpha acts through a double-displacement kinetic mechanism involving enzyme isomerisation, as determined through enzyme and inhibitor kinetics and structural biology | PDB:4DA5 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [4] |
| PDB Sequence |
EQPEPRTRRR
90 AYLWCKEFLP100 GAWRGLREDE110 FHISVIRGGL120 SNMLFQCSLP130 DTTATLGDEP 140 RKVLLRLYAE175 AMVLESVMFA185 ILAERSLGPK195 LYGIFPQGRL205 EQFIPSRRLD 215 TEELSLPDIS225 AEIAEKMATF235 HGMKMPFNKE245 PKWLFGTMEK255 YLKEVLRIKF 265 TEESRIKKLH275 KLLSYNLPLE285 LENLRSLLES295 TPSPVVFCHN305 DCQEGNILLL 315 EGRENSEKQK325 LMLIDFEYSS335 YNYRGFDIGN345 HFCEWMYDYS355 YEKYPFFRAN 365 IRKYPTKKQQ375 LHFISSYLPA385 FQNDFENLST395 EEKSIIKEEM405 LLEVNRFALA 415 SHFLWGLWSI425 VQAKISSIEF435 GYMDYAQARF445 DAYFHQKRKL455 GV |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0H7 or .0H72 or .0H73 or :30H7;style chemicals stick;color identity;select .A:306 or .A:308 or .A:310 or .A:333 or .A:349 or .A:354 or .A:420 or .A:423 or .A:433 or .A:435 or .A:437 or .A:440 or .A:444; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2s,2's)-2,2'-Biphenyl-4,4'-Diylbis(2-Hydroxy-4,4-Dimethylmorpholin-4-Ium) | Ligand Info | |||||
| Structure Description | Crystal structure of human choline kinase alpha in complex with hemicholinium-3 and ADP | PDB:3G15 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [2] |
| 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 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HC6 or .HC62 or .HC63 or :3HC6;style chemicals stick;color identity;select .A:306 or .A:308 or .A:333 or .A:349 or .A:354 or .A:361 or .A:420 or .A:423 or .A:433 or .A:434 or .A:435 or .A:437 or .A:440 or .A:444; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-[(4-Methyl-1,4-Diazepan-1-Yl)methyl]quinoline | Ligand Info | |||||
| Structure Description | Crystal structure of choline kinase alpha-1 bound by 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline (compound 37) | PDB:5EQP | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [5] |
| PDB Sequence |
QPEPRTRRRA
91 YLWCKEFLPG101 AWRGLREDEF111 HISVIRGGLS121 NMLFQCSLPD131 TTATLGDEPR 141 KVLLRLYGAE175 AMVLESVMFA185 ILAERSLGPK195 LYGIFPQGRL205 EQFIPSRRLD 215 TEELSLPDIS225 AEIAEKMATF235 HGMKMPFNKE245 PKWLFGTMEK255 YLKEVLRIKF 265 TEESRIKKLH275 KLLSYNLPLE285 LENLRSLLES295 TPSPVVFCHN305 DCQEGNILLL 315 EGRENSEKQK325 LMLIDFEYSS335 YNYRGFDIGN345 HFCEWMYDYS355 YEKYPFFRAN 365 IRKYPTKKQQ375 LHFISSYLPA385 FQNDFENLST395 EEKSIIKEEM405 LLEVNRFALA 415 SHFLWGLWSI425 VQAKISSIEF435 GYMDYAQARF445 DAYFHQKRKL455 GV |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5R9 or .5R92 or .5R93 or :35R9;style chemicals stick;color identity;select .A:306 or .A:308 or .A:333 or .A:349 or .A:354 or .A:420 or .A:423 or .A:433 or .A:435 or .A:437 or .A:440 or .A:444; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [4-[(4-Methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of choline kinase alpha-1 bound by [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine (compound 11) | PDB:5EQE | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [5] |
| PDB Sequence |
DEQPEPRTRR
89 RAYLWCKEFL99 PGAWRGLRED109 EFHISVIRGG119 LSNMLFQCSL129 PDTTATLGDE 139 PRKVLLRLYG149 AIMVLESVMF184 AILAERSLGP194 KLYGIFPQGR204 LEQFIPSRRL 214 DTEELSLPDI224 SAEIAEKMAT234 FHGMKMPFNK244 EPKWLFGTME254 KYLKEVLRIK 264 FTEESRIKKL274 HKLLSYNLPL284 ELENLRSLLE294 STPSPVVFCH304 NDCQEGNILL 314 LEGRENSEKQ324 KLMLIDFEYS334 SYNYRGFDIG344 NHFCEWMYDY354 SYEKYPFFRA 364 NIRKYPTKKQ374 QLHFISSYLP384 AFQNDFENLS394 TEEKSIIKEE404 MLLEVNRFAL 414 ASHFLWGLWS424 IVQAKISSIE434 FGYMDYAQAR444 FDAYFHQKRK454 LGV |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5R8 or .5R82 or .5R83 or :35R8;style chemicals stick;color identity;select .A:306 or .A:308 or .A:333 or .A:349 or .A:354 or .A:420 or .A:423 or .A:433 or .A:434 or .A:435 or .A:437 or .A:440 or .A:444; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[(4-Methyl-1,4-Diazepan-1-Yl)methyl]-2-[4-[(4-Methyl-1,4-Diazepan-1-Yl)methyl]phenyl]benzenecarbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of choline kinase alpha-1 bound by 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile (compound 65) | PDB:5EQY | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [5] |
| PDB Sequence |
QPEPRTRRRA
91 YLWCKEFLPG101 AWRGLREDEF111 HISVIRGGLS121 NMLFQCSLPD131 TTATLGDEPR 141 KVLLRLYGAE175 AMVLESVMFA185 ILAERSLGPK195 LYGIFPQGRL205 EQFIPSRRLD 215 TEELSLPDIS225 AEIAEKMATF235 HGMKMPFNKE245 PKWLFGTMEK255 YLKEVLRIKF 265 TEESRIKKLH275 KLLSYNLPLE285 LENLRSLLES295 TPSPVVFCHN305 DCQEGNILLL 315 EGRENSEKQK325 LMLIDFEYSS335 YNYRGFDIGN345 HFCEWMYDYS355 YEKYPFFRAN 365 IRKYPTKKQQ375 LHFISSYLPA385 FQNDFENLST395 EEKSIIKEEM405 LLEVNRFALA 415 SHFLWGLWSI425 VQAKISSIEF435 GYMDYAQARF445 DAYFHQKRKL455 GV |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5RA or .5RA2 or .5RA3 or :35RA;style chemicals stick;color identity;select .A:306 or .A:308 or .A:333 or .A:349 or .A:354 or .A:356 or .A:357 or .A:361 or .A:420 or .A:423 or .A:433 or .A:434 or .A:435 or .A:437 or .A:440 or .A:444; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N,N-Dimethyl-1-[[4-(2-Phenylethyl)phenyl]methyl]pyridin-1-Ium-4-Amine | Ligand Info | |||||
| Structure Description | Human choline kinase a1 in complex with compound 5 | PDB:4CGA | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [6] |
| PDB Sequence |
DEQPEPRTRR
89 RAYLWCKEFL99 PGAWRGLRED109 EFHISVIRGG119 LSNMLFQCSL129 PDTTATLGDE 139 PRKVLLRLYG149 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 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QLW or .QLW2 or .QLW3 or :3QLW;style chemicals stick;color identity;select .A:256 or .A:305 or .A:306 or .A:308 or .A:333 or .A:349 or .A:354 or .A:420 or .A:423 or .A:433 or .A:434 or .A:435 or .A:437 or .A:440 or .A:444; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-Benzyl-4-(dimethylamino)pyridinium | Ligand Info | |||||
| Structure Description | Human choline kinase a1 in complex with compound 14 | PDB:4CG8 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [6] |
| PDB Sequence |
DEQPEPRTRR
89 RAYLWCKEFL99 PGAWRGLRED109 EFHISVIRGG119 LSNMLFQCSL129 PDTTATLGDE 139 PRKVLLRLYG149 EAMVLESVMF184 AILAERSLGP194 KLYGIFPQGR204 LEQFIPSRRL 214 DTEELSLPDI224 SAEIAEKMAT234 FHGMKMPFNK244 EPKWLFGTME254 KYLKEVLRIK 264 FTEESRIKKL274 HKLLSYNLPL284 ELENLRSLLE294 STPSPVVFCH304 NDCQEGNILL 314 LEGRENSEKQ324 KLMLIDFEYS334 SYNYRGFDIG344 NHFCEWMYDY354 SYEKYPFFRA 364 NIRKYPTKKQ374 QLHFISSYLP384 AFQNDFENLS394 TEEKSIIKEE404 MLLEVNRFAL 414 ASHFLWGLWS424 IVQAKISSIE434 FGYMDYAQAR444 FDAYFHQKRK454 LGV |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G8V or .G8V2 or .G8V3 or :3G8V;style chemicals stick;color identity;select .A:266 or .A:270 or .A:427 or .A:428 or .A:429 or .A:431 or .A:432 or .A:433 or .A:434 or .A:435 or .A:437; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[(4-Chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium | Ligand Info | |||||
| Structure Description | Human choline kinase a1 in complex with compound 14 | PDB:4CG8 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [6] |
| PDB Sequence |
DEQPEPRTRR
89 RAYLWCKEFL99 PGAWRGLRED109 EFHISVIRGG119 LSNMLFQCSL129 PDTTATLGDE 139 PRKVLLRLYG149 EAMVLESVMF184 AILAERSLGP194 KLYGIFPQGR204 LEQFIPSRRL 214 DTEELSLPDI224 SAEIAEKMAT234 FHGMKMPFNK244 EPKWLFGTME254 KYLKEVLRIK 264 FTEESRIKKL274 HKLLSYNLPL284 ELENLRSLLE294 STPSPVVFCH304 NDCQEGNILL 314 LEGRENSEKQ324 KLMLIDFEYS334 SYNYRGFDIG344 NHFCEWMYDY354 SYEKYPFFRA 364 NIRKYPTKKQ374 QLHFISSYLP384 AFQNDFENLS394 TEEKSIIKEE404 MLLEVNRFAL 414 ASHFLWGLWS424 IVQAKISSIE434 FGYMDYAQAR444 FDAYFHQKRK454 LGV |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G8S or .G8S2 or .G8S3 or :3G8S;style chemicals stick;color identity;select .A:248 or .A:252 or .A:256 or .A:305 or .A:306 or .A:308 or .A:333 or .A:349 or .A:354 or .A:419 or .A:420 or .A:423 or .A:433 or .A:434 or .A:435 or .A:437 or .A:440; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[(4-Phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine | Ligand Info | |||||
| Structure Description | Structure of human CKa1 in complex with compound o | PDB:7A06 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [7] |
| PDB Sequence |
DEQPEPRTRR
89 RAYLWCKEFL99 PGAWRGLRED109 EFHISVIRGG119 LSNMLFQCSL129 PDTTATLGDE 139 PRKVLLRLYG149 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 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QTH or .QTH2 or .QTH3 or :3QTH;style chemicals stick;color identity;select .A:117 or .A:118 or .A:121 or .A:248 or .A:252 or .A:256 or .A:305 or .A:306 or .A:308 or .A:332 or .A:333 or .A:354 or .A:419 or .A:420 or .A:423 or .A:433 or .A:435 or .A:437 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N,N-dimethyl-1-[(4-phenylphenyl)methyl]pyridin-1-ium-4-amine | Ligand Info | |||||
| Structure Description | Human choline kinase a1 in complex with compound 12 | PDB:4CG9 | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [6] |
| PDB Sequence |
EQPEPRTRRR
90 AYLWCKEFLP100 GAWRGLREDE110 FHISVIRGGL120 SNMLFQCSLP130 DTTATLGDEP 140 RKVLLRLYGA150 EAMVLESVMF184 AILAERSLGP194 KLYGIFPQGR204 LEQFIPSRRL 214 DTEELSLPDI224 SAEIAEKMAT234 FHGMKMPFNK244 EPKWLFGTME254 KYLKEVLRIK 264 FTEESRIKKL274 HKLLSYNLPL284 ELENLRSLLE294 STPSPVVFCH304 NDCQEGNILL 314 LEGRENSEKQ324 KLMLIDFEYS334 SYNYRGFDIG344 NHFCEWMYDY354 SYEKYPFFRA 364 NIRKYPTKKQ374 QLHFISSYLP384 AFQNDFENLS394 TEEKSIIKEE404 MLLEVNRFAL 414 ASHFLWGLWS424 IVQAKISSIE434 FGYMDYAQAR444 FDAYFHQKRK454 LGV |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GQG or .GQG2 or .GQG3 or :3GQG;style chemicals stick;color identity;select .A:305 or .A:306 or .A:308 or .A:333 or .A:349 or .A:354 or .A:420 or .A:423 or .A:433 or .A:435 or .A:437 or .A:440 or .A:444; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(4-(4-(4-((6-Amino-9h-Purin-9-Yl)methyl)phenyl)butyl)benzyl)-4-(Dimethylamino)pyridinium | Ligand Info | |||||
| Structure Description | The mechanism of allosteric coupling in choline kinase a1 revealed by a rationally designed inhibitor | PDB:3ZM9 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [8] |
| PDB Sequence |
DEQPEPRTRR
89 RAYLWCKEFL99 PGAWRGLRED109 EFHISVIRGG119 LSNMLFQCSL129 PDTTATLGDE 139 PRKVLLRLYG149 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 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QMQ or .QMQ2 or .QMQ3 or :3QMQ;style chemicals stick;color identity;select .A:116 or .A:117 or .A:124 or .A:144 or .A:146 or .A:194 or .A:206 or .A:207 or .A:208 or .A:209 or .A:211 or .A:213 or .A:306 or .A:308 or .A:310 or .A:311 or .A:313 or .A:329 or .A:330 or .A:333 or .A:349 or .A:354 or .A:420 or .A:423 or .A:435 or .A:440 or .A:444; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE116
4.949
ARG117
3.504
LEU124
3.726
LEU144
4.168
ARG146
3.696
PRO194
3.771
GLU206
3.414
GLN207
3.051
PHE208
3.784
ILE209
2.957
SER211
4.230
ARG213
3.067
ASP306
3.991
GLN308
3.596
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| Ligand Name: 1-Benzyl-4-(pyrrolidin-1-yl)pyridinium Bromide | Ligand Info | |||||
| Structure Description | Structure of human CKa1 in complex with compound b | PDB:7A04 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [7] |
| PDB Sequence |
EQPEPRTRRR
90 AYLWCKEFLP100 GAWRGLREDE110 FHISVIRGGL120 SNMLFQCSLP130 DTTATLGDEP 140 RKVLLRLYGA176 MVLESVMFAI186 LAERSLGPKL196 YGIFPQGRLE206 QFIPSRRLDT 216 EELSLPDISA226 EIAEKMATFH236 GMKMPFNKEP246 KWLFGTMEKY256 LKEVLRIKFT 266 EESRIKKLHK276 LLSYNLPLEL286 ENLRSLLEST296 PSPVVFCHND306 CQEGNILLLE 316 GRENSEKQKL326 MLIDFEYSSY336 NYRGFDIGNH346 FCEWMYDYSY356 EKYPFFRANI 366 RKYPTKKQQL376 HFISSYLPAF386 QDFENLSTEE397 KSIIKEEMLL407 EVNRFALASH 417 FLWGLWSIVQ427 AKISSIEFGY437 MDYAQARFDA447 YFHQKRKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QTK or .QTK2 or .QTK3 or :3QTK;style chemicals stick;color identity;select .A:306 or .A:308 or .A:349 or .A:354 or .A:420 or .A:423 or .A:433 or .A:435 or .A:437 or .A:440; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-((4'-((6-Amino-3h-Purin-3-Yl)methyl)biphenyl-4-Yl)methyl)-4-(Dimethylamino)pyridinium | Ligand Info | |||||
| Structure Description | Determination of potential scaffolds for human choline kinase alpha 1 by chemical deconvolution studies | PDB:4BR3 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [9] |
| PDB Sequence |
DEQPEPRTRR
89 RAYLWCKEFL99 PGAWRGLRED109 EFHISVIRGG119 LSNMLFQCSL129 PDTTATLGDE 139 PRKVLLRLYG149 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 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U85 or .U852 or .U853 or :3U85;style chemicals stick;color identity;select .A:117 or .A:118 or .A:305 or .A:306 or .A:308 or .A:333 or .A:345 or .A:349 or .A:354 or .A:420 or .A:423 or .A:433 or .A:434 or .A:435 or .A:440 or .A:444; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Benzyladenine | Ligand Info | |||||
| Structure Description | Determination of potential scaffolds for human choline kinase alpha 1 by chemical deconvolution studies | PDB:4BR3 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [9] |
| PDB Sequence |
DEQPEPRTRR
89 RAYLWCKEFL99 PGAWRGLRED109 EFHISVIRGG119 LSNMLFQCSL129 PDTTATLGDE 139 PRKVLLRLYG149 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 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A4V or .A4V2 or .A4V3 or :3A4V;style chemicals stick;color identity;select .A:116 or .A:124 or .A:144 or .A:146 or .A:194 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213 or .A:313 or .A:329 or .A:330; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[[4-[2-[4-[[4-(Dimethylamino)pyridin-1-Yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-Dimethyl-Pyridin-4-Amine | Ligand Info | |||||
| Structure Description | Human choline kinase a1 in complex with compound 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1- yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N- dimethyl-pyridin-4-amine (compound 10a) | PDB:5FTG | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [10] |
| PDB Sequence |
DEQPEPRTRR
89 RAYLWCKEFL99 PGAWRGLRED109 EFHISVIRGG119 LSNMLFQCSL129 PDTTATLGDE 139 PRKVLLRLYG149 EAMVLESVMF184 AILAERSLGP194 KLYGIFPQGR204 LEQFIPSRRL 214 DTEELSLPDI224 SAEIAEKMAT234 FHGMKMPFNK244 EPKWLFGTME254 KYLKEVLRIK 264 FTEESRIKKL274 HKLLSYNLPL284 ELENLRSLLE294 STPSPVVFCH304 NDCQEGNILL 314 LEGRENSEKQ324 KLMLIDFEYS334 SYNYRGFDIG344 NHFCEWMYDY354 SYEKYPFFRA 364 NIRKYPTKKQ374 QLHFISSYLP384 AFQNDFENLS394 TEEKSIIKEE404 MLLEVNRFAL 414 ASHFLWGLWS424 IVQAKISSIE434 FGYMDYAQAR444 FDAYFHQKRK454 LGV |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NBR or .NBR2 or .NBR3 or :3NBR;style chemicals stick;color identity;select .A:305 or .A:306 or .A:308 or .A:333 or .A:345 or .A:349 or .A:354 or .A:357 or .A:358 or .A:361 or .A:420 or .A:423 or .A:433 or .A:434 or .A:435 or .A:440 or .A:444; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(Dimethylamino)-1-{4-[4-(4-{[4-(Pyrrolidin-1-Yl)pyridinium-1-Yl]methyl}phenyl)butyl]benzyl}pyridinium | Ligand Info | |||||
| Structure Description | Human choline kinase a1 in complex with compound 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin- 1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium (compound BR25) | PDB:5FUT | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [11] |
| PDB Sequence |
DEQPEPRTRR
89 RAYLWCKEFL99 PGAWRGLRED109 EFHISVIRGG119 LSNMLFQCSL129 PDTTATLGDE 139 PRKVLLRLYG149 GAEAMVLESV182 MFAILAERSL192 GPKLYGIFPQ202 GRLEQFIPSR 212 RLDTEELSLP222 DISAEIAEKM232 ATFHGMKMPF242 NKEPKWLFGT252 MEKYLKEVLR 262 IKFTEESRIK272 KLHKLLSYNL282 PLELENLRSL292 LESTPSPVVF302 CHNDCQEGNI 312 LLLEGRENSE322 KQKLMLIDFE332 YSSYNYRGFD342 IGNHFCEWMY352 DYSYEKYPFF 362 RANIRKYPTK372 KQQLHFISSY382 LPAFQNDFEN392 LSTEEKSIIK402 EEMLLEVNRF 412 ALASHFLWGL422 WSIVQAKISS432 IEFGYMDYAQ442 ARFDAYFHQK452 RKLGV |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PQ7 or .PQ72 or .PQ73 or :3PQ7;style chemicals stick;color identity;select .A:248 or .A:256 or .A:305 or .A:306 or .A:308 or .A:333 or .A:349 or .A:354 or .A:361 or .A:419 or .A:420 or .A:423 or .A:433 or .A:434 or .A:435 or .A:437 or .A:440; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-Benzyl-4-(Benzylamino)-1h-1,2,4-Triazol-4-Ium | Ligand Info | |||||
| Structure Description | Pharmacophore-based virtual screening to discover new active compounds for human choline kinase alpha1. | PDB:5AFV | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [12] |
| PDB Sequence |
DEQPEPRTRR
89 RAYLWCKEFL99 PGAWRGLRED109 EFHISVIRGG119 LSNMLFQCSL129 PDTTATLGDE 139 PRKVLLRLYG149 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 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JH5 or .JH52 or .JH53 or :3JH5;style chemicals stick;color identity;select .A:306 or .A:308 or .A:333 or .A:349 or .A:354 or .A:420 or .A:423 or .A:435 or .A:440 or .A:444; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Identification of a Unique Inhibitor-Binding Site on Choline Kinase Alpha. Biochemistry. 2018 Feb 27;57(8):1316-1325. | ||||
| REF 2 | 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 3 | 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. | ||||
| REF 4 | Kinetic and mechanistic characterisation of Choline Kinase-Alpha. Biochim Biophys Acta. 2013 Jun;1834(6):1107-16. | ||||
| REF 5 | Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery. J Med Chem. 2016 Jan 28;59(2):671-86. | ||||
| REF 6 | Discovery of a new binding site on human choline kinase Alpha1: design, synthesis, crystallographic studies, and biological evaluation of asymmetrical bispyridinium derivatives. J Med Chem. 2014 Jan 23;57(2):507-15. | ||||
| REF 7 | Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism. Eur J Med Chem. 2020 Dec 1;207:112797. | ||||
| REF 8 | The mechanism of allosteric coupling in choline kinase?Alpha1 revealed by the action of a rationally designed inhibitor. Angew Chem Int Ed Engl. 2013 Apr 22;52(17):4582-6. | ||||
| REF 9 | Determination of potential scaffolds for human choline kinase Alpha1 by chemical deconvolution studies. Chembiochem. 2013 Jul 22;14(11):1291-5. | ||||
| REF 10 | Design, synthesis, crystallization and biological evaluation of new symmetrical biscationic compounds as selective inhibitors of human Choline Kinase Alpha1 (ChoKAlpha1). Sci Rep. 2016 Mar 31;6:23793. | ||||
| REF 11 | Plasmodium falciparum Choline Kinase Inhibition Leads to a Major Decrease in Phosphatidylethanolamine Causing Parasite Death. Sci Rep. 2016 Sep 12;6:33189. | ||||
| REF 12 | Pharmacophore-Based Virtual Screening to Discover New Active Compounds for Human Choline Kinase Alpha1. Mol Inform. 2015 Jun;34(6-7):458-66. | ||||
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