UniProt P35790
Choline kinase alpha (P35790)
Choline kinase alpha (UniProt P35790), EC 2.7.1.32, 2.7.1.82: 47 experimental structures and 1 predicted model on GenesisL1, 18 ligands bound, 92 pockets. Binding sites, druggability and experiment against prediction (TM-score)…
- UniProt
- P35790
- Protein
- Choline kinase alpha
- EC
- 2.7.1.32, 2.7.1.82
- Experimental structures
- 47
- Predicted models
- 1
- Ligands
- 18
- Pockets
- 92 · 12 records with a druggable one
Structures
48 records of P35790 in the MolNFT archive: 47 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 2CKO | Crystal structure of Human Choline Kinase alpha 2 | x-ray diffraction | A, B | — | — |
| 2CKO | Crystal structure of human choline kinase alpha 2 | x-ray diffraction | A, B | — | — |
| 2CKP | Crystal structure of Human Choline Kinase alpha-2 in complex with ADP | x-ray diffraction | A, B | ADP | 11 (best 0.71) |
| 2CKP | Crystal structure of human choline kinase alpha-2 in complex with ADP | x-ray diffraction | A, B | — | — |
| 2CKQ | Crystal structure of Human Choline Kinase alpha 2 in complex with Phosphocholine | x-ray diffraction | A, B | PC | 7 (best 0.75) |
| 2CKQ | Crystal structure of human choline kinase alpha 2 in complex with phosphocholine | x-ray diffraction | A, B | — | — |
| 2I7Q | Crystal structure of Human Choline Kinase A | x-ray diffraction | A | — | — |
| 2I7Q | Crystal structure of human choline kinase a | x-ray diffraction | A | — | — |
| 3F2R | Crystal structure of human choline kinase alpha in complex with hemicholinium-3 | x-ray diffraction | A, B | — | — |
| 3F2R | Crystal structure of human choline kinase alpha in complex with hemicholinium-3 | x-ray diffraction | A, B | — | — |
| 3G15 | Crystal structure of human choline kinase alpha in complex with hemicholinium-3 and ADP | x-ray diffraction | A, B | — | — |
| 3G15 | Crystal structure of human choline kinase alpha in complex with hemicholinium-3 and ADP | x-ray diffraction | A, B | — | — |
| 3ZM9 | The mechanism of allosteric coupling in choline kinase a1 revealed by a rationally designed… | x-ray diffraction | A, B | — | — |
| 3ZM9 | The mechanism of allosteric coupling in choline kinase A1 revealed by a rationally designed… | x-ray diffraction | A, B | — | — |
| 4BR3 | Determination of potential scaffolds for human choline kinase alpha 1 by chemical deconvolution… | x-ray diffraction | A, B | — | — |
| 4BR3 | Determination of potential scaffolds for human choline kinase alpha 1 by chemical deconvolution… | x-ray diffraction | A, B | — | — |
| 4CG8 | Human choline kinase a1 in complex with compound 14 | x-ray diffraction | A | — | — |
| 4CG8 | Human choline kinase A1 in complex with compound 14 | x-ray diffraction | A | — | — |
| 4CG9 | Human choline kinase a1 in complex with compound 12 | x-ray diffraction | A | — | — |
| 4CG9 | Human choline kinase A1 in complex with compound 12 | x-ray diffraction | A | — | — |
| 4CGA | Human choline kinase a1 in complex with compound 5 | x-ray diffraction | A | — | — |
| 4CGA | Human choline kinase A1 in complex with compound 5 | x-ray diffraction | A | — | — |
| 4DA5 | Choline Kinase alpha acts through a double-displacement kinetic mechanism involving enzyme… | x-ray diffraction | A, B | — | — |
| 4DA5 | Choline kinase alpha acts through a double-displacement kinetic mechanism involving enzyme… | x-ray diffraction | A, B | — | — |
| 5AFV | Pharmacophore-based virtual screening to discover new active compounds for human choline kinase… | x-ray diffraction | A, B | — | — |
| 5AFV | Pharmacophore-based virtual screening to discover new active compounds for human choline kinase… | x-ray diffraction | A, B | — | — |
| 5EQE | Crystal structure of choline kinase alpha-1 bound by… | x-ray diffraction | A, B | 5R8 | — |
| 5EQE | Crystal structure of choline kinase alpha-1 bound by [4-[(4-methyl-1… | x-ray diffraction | A, B | — | — |
| 5EQP | Crystal structure of choline kinase alpha-1 bound by… | x-ray diffraction | A, B | 5R9 | 9 (best 0.69) |
| 5EQP | Crystal structure of choline kinase alpha-1 bound by 6-[(4-methyl-1,4… | x-ray diffraction | A, B | — | — |
| 5EQY | Crystal structure of choline kinase alpha-1 bound by… | x-ray diffraction | A, B | 5RA | — |
| 5EQY | Crystal structure of choline kinase alpha-1 bound by 5-[(4-methyl-1,4… | x-ray diffraction | A, B | — | — |
| 5FTG | Human choline kinase a1 in complex with compound 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1… | x-ray diffraction | A | NBR | — |
| 5FTG | Human choline kinase A1 in complex with compound 1-[[4-[2-[4-[[4- (DIMETHYLAMINO)PYRIDIN-1… | x-ray diffraction | A | — | — |
| 5FUT | Human choline kinase a1 in complex with compound 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin… | x-ray diffraction | A | PQ7 | 3 (best 0.67) |
| 5FUT | Human choline kinase A1 in complex with compound 4-(dimethylamino)-1- {4-[4-(4-{[4-(pyrrolidin… | x-ray diffraction | A | — | — |
| 5W6O | Choline Kinase Alpha in Complex with TCD-717 | x-ray diffraction | A, B | 9X1 | 9 (best 0.74) |
| 5W6O | Choline kinase alpha in complex with tcd-717 | x-ray diffraction | A, B | 9X1 | — |
| 7A04 | Structure of human CKa1 in complex with compound b | x-ray diffraction | A, B | QTK | 10 (best 0.60) |
| 7A04 | Structure of human CKA1 in complex with compound B | x-ray diffraction | A, B | QTK | — |
| 7A06 | Structure of human CKa1 in complex with compound o | x-ray diffraction | A | QTH | 4 (best 0.66) |
| 7A06 | Structure of human CKA1 in complex with compound O | x-ray diffraction | A | QTH | — |
| 7NB1 | Crystal structure of human choline alpha in complex with an inhibitor | x-ray diffraction | AAA, BBB | U6T | 7 (best 0.74) |
| 7NB2 | Crystal structure of human choline alpha in complex with an inhibitor | x-ray diffraction | AAA, BBB | U6E, MG | 10 (best 0.76) |
| 7NB3 | Crystal structure of human choline alpha in complex with an inhibitor | x-ray diffraction | AAA, BBB | U6H, MG | 7 (best 0.76) |
| 8BI5 | Crystal structure of human Choline Kinase A in complex with UNC0737 | x-ray diffraction | A, B | MG, QQS, PO4, CL | 8 (best 0.74) |
| 8BI6 | Crystal structure of human Choline Kinase A in complex with UNC0638 | x-ray diffraction | A, B | MG, CIQ, PO4, CL | 7 (best 0.75) |
| P35790 | AlphaFold monomer V2.0 prediction for choline kinase alpha (P35790) | predicted | A | — | — |
Ligands
- MG · Magnesium ion · in 4 records
- 9X1 · 1,1'-[[1,1'-biphenyl]-4,4'-diylbis(methylene)]bis{4-[(4-chlorophenyl)(methyl)amino]quinolin-1-ium} · in 2 records
- CL · Chloride ion · in 2 records
- PO4 · Phosphate ion · in 2 records
- QTH · 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine · in 2 records
- QTK · 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium · in 2 records
- 5R8 · [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine · in 1 record
- 5R9 · 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline · in 1 record
- 5RA · 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile · in 1 record
- ADP · Adenosine-5'-diphosphate · in 1 record
- CIQ · 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine · in 1 record
- NBR · 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethyl-pyridin-4-amine · in 1 record
- PC · Phosphocholine · in 1 record
- PQ7 · 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin-1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium · in 1 record
- QQS · 2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine · in 1 record
- U6E · 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide · in 1 record
- U6H · 4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide · in 1 record
- U6T · 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide · in 1 record
Experiment against prediction
- 4DA5 chain B against the predicted model P35790: TM-score 0.99, RMSD 0.54 Å
- 4DA5 chain B against the predicted model P35790: TM-score 0.99, RMSD 0.54 Å
- 3F2R chain B against the predicted model P35790: TM-score 0.99, RMSD 0.52 Å
- 3F2R chain B against the predicted model P35790: TM-score 0.99, RMSD 0.52 Å
- 3G15 chain B against the predicted model P35790: TM-score 0.99, RMSD 0.55 Å
- 3G15 chain B against the predicted model P35790: TM-score 0.99, RMSD 0.55 Å
- 2I7Q chain A against the predicted model P35790: TM-score 0.99, RMSD 0.59 Å
- 2I7Q chain A against the predicted model P35790: TM-score 0.99, RMSD 0.59 Å
- 5EQY chain B against the predicted model P35790: TM-score 0.99, RMSD 0.88 Å
- 5EQY chain B against the predicted model P35790: TM-score 0.99, RMSD 0.88 Å
Elsewhere
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