UniProt P50053
Ketohexokinase (P50053)
Ketohexokinase (UniProt P50053), EC 2.7.1.3: 50 experimental structures and 1 predicted model on GenesisL1, 26 ligands bound, 182 pockets. Binding sites, druggability and experiment against prediction (TM-score) in GL1X.
- UniProt
- P50053
- Protein
- Ketohexokinase
- EC
- 2.7.1.3
- Experimental structures
- 50
- Predicted models
- 1
- Ligands
- 26
- Pockets
- 182 · 36 records with a druggable one
Structures
51 records of P50053 in the MolNFT archive: 50 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 2HLZ | Crystal Structure of human ketohexokinase | x-ray diffraction | A, B, C, D | UNX | 11 (best 0.77) |
| 2HLZ | Crystal structure of human ketohexokinase | x-ray diffraction | A, B, C, D | UNX | 11 (best 0.77) |
| 2HQQ | Crystal structure of human ketohexokinase complexed to different sugar molecules | x-ray diffraction | A | SO4 | 1 (best 0.76) |
| 2HQQ | Crystal structure of human ketohexokinase complexed to different sugar molecules | x-ray diffraction | A | SO4 | 1 (best 0.76) |
| 2HW1 | Crystal structure of human ketohexokinase complexed to different sugar molecules | x-ray diffraction | A | FRU, SO4, ANP | 1 (best 0.73) |
| 2HW1 | Crystal structure of human ketohexokinase complexed to different sugar molecules | x-ray diffraction | A | FRU, SO4, ANP | 1 (best 0.73) |
| 3B3L | Crystal structures of alternatively-spliced isoforms of human ketohexokinase | x-ray diffraction | A, B, C, D | — | 11 (best 0.76) |
| 3B3L | Crystal structures of alternatively-spliced isoforms of human ketohexokinase | x-ray diffraction | A, B, C, D | — | 11 (best 0.76) |
| 3NBV | X-ray structure of ketohexokinase in complex with AMP-pnp and fructose | x-ray diffraction | — | — | |
| 3NBW | X-ray structure of ketohexokinase in complex with a pyrazole compound | x-ray diffraction | — | — | |
| 3NC2 | X-ray structure of ketohexokinase with a quinazoline | x-ray diffraction | — | — | |
| 3NC9 | X-ray structure of ketohexokinase complexed with an indazole compound | x-ray diffraction | — | — | |
| 3NCA | X-ray structure of ketohexokinase in complex with a thieno pyridinol compound | x-ray diffraction | — | — | |
| 3Q92 | X-ray structure of ketohexokinase in complex with a pyrimidopyrimidine analog 1 | x-ray diffraction | — | — | |
| 3QA2 | X-ray structure of ketohexokinase in complex with a pyrimidopyrimidine analog 2 | x-ray diffraction | — | — | |
| 3QAI | X-ray structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3 | x-ray diffraction | — | — | |
| 3RO4 | X-ray Structure of Ketohexokinase in complex with an indazole compound derivative | x-ray diffraction | A, B | SO4, LJ9 | 8 (best 0.76) |
| 3RO4 | X-ray structure of ketohexokinase in complex with an indazole compound derivative | x-ray diffraction | A, B | SO4, LJ9 | 8 (best 0.76) |
| 5WBM | Structure of human Ketohexokinase complexed with hits from fragment screening | x-ray diffraction | A, B | A4G, SO4 | 7 (best 0.78) |
| 5WBM | Structure of human ketohexokinase complexed with hits from fragment screening | x-ray diffraction | A, B | A4G, SO4 | 7 (best 0.78) |
| 5WBO | Structure of human Ketohexokinase complexed with hits from fragment screening | x-ray diffraction | A, B | A1Y, SO4 | 4 (best 0.78) |
| 5WBO | Structure of human ketohexokinase complexed with hits from fragment screening | x-ray diffraction | A, B | A1Y, SO4 | 4 (best 0.78) |
| 5WBP | Structure of human Ketohexokinase complexed with hits from fragment screening | x-ray diffraction | A, B | A2J, SO4 | 4 (best 0.78) |
| 5WBP | Structure of human ketohexokinase complexed with hits from fragment screening | x-ray diffraction | A, B | A2J, SO4 | 4 (best 0.78) |
| 5WBQ | Structure of human Ketohexokinase complexed with hits from fragment screening | x-ray diffraction | A, B | A3J, SO4, CL | 3 (best 0.78) |
| 5WBQ | Structure of human ketohexokinase complexed with hits from fragment screening | x-ray diffraction | A, B | A3J, SO4, CL | 3 (best 0.78) |
| 5WBR | Structure of human Ketohexokinase complexed with hits from fragment screening | x-ray diffraction | A, B | A3Y, SO4 | 4 (best 0.79) |
| 5WBR | Structure of human ketohexokinase complexed with hits from fragment screening | x-ray diffraction | A, B | A3Y, SO4 | 4 (best 0.79) |
| 5WBZ | Structure of human Ketohexokinase complexed with hits from fragment screening | x-ray diffraction | A, B | A4J, SO4 | 4 (best 0.78) |
| 5WBZ | Structure of human ketohexokinase complexed with hits from fragment screening | x-ray diffraction | A, B | A4J, SO4 | 4 (best 0.78) |
| 6UL7 | Structure of human ketohexokinase-C in complex with fructose, NO3, and osthole | x-ray diffraction | A | FRU, A0O, NO3 | 1 (best 0.72) |
| 6UL7 | Structure of human ketohexokinase-C in complex with fructose, NO3, and osthole | x-ray diffraction | A | FRU, A0O, NO3 | — |
| 6W0N | Structure of KHK in complex with compound 2 | x-ray diffraction | A, B | RYS, SO4 | 5 (best 0.77) |
| 6W0N | Structure of khk in complex with compound 2 | x-ray diffraction | A, B | RYS, SO4 | — |
| 6W0W | Structure of KHK in complex with compound 3 | x-ray diffraction | A, B | RZA, SO4 | 4 (best 0.78) |
| 6W0W | Structure of khk in complex with compound 3 | x-ray diffraction | A, B | RZA, SO4 | — |
| 6W0X | Structure of KHK in complex with compound 4 (6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]h… | x-ray diffraction | A, B | S6J, SO4 | 5 (best 0.77) |
| 6W0X | Structure of khk in complex with compound 4 (6-[(1~{S},5~{R})-6… | x-ray diffraction | A, B | S6J, SO4 | — |
| 6W0Y | Structure of KHK in complex with compound 6 (2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3… | x-ray diffraction | A, B | S6S, SO4 | 4 (best 0.77) |
| 6W0Y | Structure of khk in complex with compound 6 (2-[(1~{R},5~{S})-3-[5… | x-ray diffraction | A, B | S6S, SO4 | — |
| 6W0Z | Structure of KHK in complex with compound 8 (2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6… | x-ray diffraction | A, B | S6D, SO4 | 4 (best 0.77) |
| 6W0Z | Structure of khk in complex with compound 8 (2-[(1~{S},5~{R})-3-[2… | x-ray diffraction | A, B | S6D, SO4 | — |
| 8OME | Crystal structure of hKHK-A in complex with compound-4 | x-ray diffraction | A, B, C, D | VTJ | 9 (best 0.80) |
| 8OMF | Crystal structure of hKHK-C in complex with compound-4 | x-ray diffraction | A, B | SO4, VTJ | 5 (best 0.78) |
| 8OMJ | hKHK-C in complex with compound 28 | x-ray diffraction | A, B | VTM, SO4 | 5 (best 0.80) |
| 8OMK | hKHK-C in complex with ADP & fructose 1-phosphate | x-ray diffraction | A, B | F1X, ADP, SO4 | 4 (best 0.76) |
| 8UG1 | Crystal structure of KHK-C and compound 13 | x-ray diffraction | A, B | WNH, SO4 | 4 (best 0.76) |
| 8UG3 | Crystal structure of KHK-C and compound 23 | x-ray diffraction | A, B | WRE, SO4 | 6 (best 0.76) |
| 9FHD | hKHK-C in fomplex with BI-9787 | x-ray diffraction | A, B | SO4, A1ICK | 5 (best 0.78) |
| 9FHE | hKHK-C in complex with BI-9787 (pH 5.5) | x-ray diffraction | A, B | A1ICK | 5 (best 0.78) |
| P50053 | AlphaFold monomer V2.0 prediction for ketohexokinase (P50053) | predicted | A | — | — |
Ligands
- SO4 · Sulfate ion · in 34 records
- FRU · beta-D-fructofuranose · in 4 records
- A0O · 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one · in 2 records
- A1ICK · (2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid · in 2 records
- A1Y · 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile · in 2 records
- A2J · 3-(trifluoromethyl)quinoxalin-2(1H)-one · in 2 records
- A3J · 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile · in 2 records
- A3Y · 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl) pyridine-3-carbonitrile · in 2 records
- A4G · [(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl) piperidin-3-yl]methanol · in 2 records
- A4J · 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl) pyridine-3-carbonitrile · in 2 records
- ANP · Phosphoaminophosphonic acid-adenylate ester · in 2 records
- CL · Chloride ion · in 2 records
- LJ9 · 3-ethyl-6-[(3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-1-phenyl-1H-indazole · in 2 records
- NO3 · Nitrate ion · in 2 records
- RYS · 6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile · in 2 records
- RZA · 6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile · in 2 records
- S6D · 2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid · in 2 records
- S6J · 6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl) pyridine-3-carbonitrile · in 2 records
- S6S · 2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid · in 2 records
- UNX · Unknown atom or ion · in 2 records
- VTJ · compound · in 2 records
- ADP · Adenosine-5'-diphosphate · in 1 record
- F1X · 1-O-phosphono-beta-D-fructofuranose · in 1 record
- VTM · [3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid · in 1 record
- WNH · {(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol · in 1 record
- WRE · 2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one · in 1 record
Experiment against prediction
- 9FHE chain A against the predicted model P50053: TM-score 0.99, RMSD 0.52 Å
- 6W0Z chain A against the predicted model P50053: TM-score 0.99, RMSD 0.55 Å
- 6W0Z chain A against the predicted model P50053: TM-score 0.99, RMSD 0.55 Å
- 6UL7 chain A against the predicted model P50053: TM-score 0.99, RMSD 0.63 Å
- 6UL7 chain A against the predicted model P50053: TM-score 0.99, RMSD 0.63 Å
- 6W0Y chain A against the predicted model P50053: TM-score 0.99, RMSD 0.60 Å
- 6W0Y chain A against the predicted model P50053: TM-score 0.99, RMSD 0.60 Å
- 6W0X chain A against the predicted model P50053: TM-score 0.99, RMSD 0.60 Å
- 6W0X chain A against the predicted model P50053: TM-score 0.99, RMSD 0.60 Å
- 6W0W chain A against the predicted model P50053: TM-score 0.99, RMSD 0.61 Å
Elsewhere
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