UniProt Q55012
Pentalenene synthase (Q55012)
Pentalenene synthase (UniProt Q55012), EC 4.2.3.7, 4.6.1.5: 25 experimental structures and 1 predicted model on GenesisL1, 5 ligands bound, 60 pockets. Binding sites, druggability and experiment against prediction (TM-score) in…
- UniProt
- Q55012
- Protein
- Pentalenene synthase
- EC
- 4.2.3.7, 4.6.1.5
- Experimental structures
- 25
- Predicted models
- 1
- Ligands
- 5
- Pockets
- 60 · 15 records with a druggable one
Structures
26 records of Q55012 in the MolNFT archive: 25 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 1HM4 | N219L pentalenene synthase | x-ray diffraction | A, B | — | 5 (best 0.82) |
| 1HM4 | N219L pentalenene synthase | x-ray diffraction | A, B | — | — |
| 1HM7 | N219L pentalenene synthase | x-ray diffraction | A, B | — | 4 (best 0.82) |
| 1HM7 | N219L pentalenene synthase | x-ray diffraction | A, B | — | — |
| 1PS1 | Pentalenene synthase | x-ray diffraction | A, B | PBM | 3 (best 0.82) |
| 1PS1 | Pentalenene synthase | x-ray diffraction | A, B | — | — |
| 6WKC | Crystal structure of pentalenene synthase complexed with Mg2+ ions | x-ray diffraction | A, B | MG | 5 (best 0.82) |
| 6WKC | Crystal structure of pentalenene synthase complexed with MG2+ ions | x-ray diffraction | A, B | MG | — |
| 6WKD | Crystal structure of pentalenene synthase complexed with 12,13-difluorofarnesyl diphosphate | x-ray diffraction | A, B | FDF, MG | 4 (best 0.83) |
| 6WKD | Crystal structure of pentalenene synthase complexed with 12,13- difluorofarnesyl diphosphate | x-ray diffraction | A, B | FDF, MG | — |
| 6WKE | Crystal structure of pentalenene synthase mutant F76Y | x-ray diffraction | A, B | — | 4 (best 0.80) |
| 6WKE | Crystal structure of pentalenene synthase mutant F76Y | x-ray diffraction | A, B | — | — |
| 6WKF | Crystal structure of pentalenene synthase mutant F76Y complexed with 12,13-difluorofarnesyl… | x-ray diffraction | A, B | FDF | 4 (best 0.80) |
| 6WKF | Crystal structure of pentalenene synthase mutant F76Y complexed with 12,13-difluorofarnesyl… | x-ray diffraction | A, B | FDF | — |
| 6WKG | Crystal structure of pentalenene synthase mutant F76W | x-ray diffraction | A, B | — | 4 (best 0.81) |
| 6WKG | Crystal structure of pentalenene synthase mutant F76W | x-ray diffraction | A, B | — | — |
| 6WKH | Crystal structure of pentalenene synthase mutant F76W complexed with 12,13-difluorofarnesyl… | x-ray diffraction | A, B | FDF | 5 (best 0.80) |
| 6WKH | Crystal structure of pentalenene synthase mutant F76W complexed with 12,13-difluorofarnesyl… | x-ray diffraction | A, B | FDF | — |
| 6WKI | Crystal structure of pentalenene synthase mutant F76H | x-ray diffraction | A, B | — | 3 (best 0.80) |
| 6WKI | Crystal structure of pentalenene synthase mutant F76H | x-ray diffraction | A, B | — | — |
| 6WKJ | Crystal structure of pentalenene synthase mutant F76H complexed with 12,13-difluorofarnesyl… | x-ray diffraction | A, B | FDF | 4 (best 0.77) |
| 6WKJ | Crystal structure of pentalenene synthase mutant F76H complexed with 12,13-difluorofarnesyl… | x-ray diffraction | A, B | FDF | — |
| 9C7K | Crystal structure of pentalenene synthase variant F76A with PEG molecule in the active site | x-ray diffraction | A, B | SO4 | 3 (best 0.81) |
| 9C7L | Crystal structure of pentalenene synthase variant F76A complexed with 2-fluorofarnesyl diphosphate | x-ray diffraction | A, B | FPF, MG | 6 (best 0.84) |
| 9C7M | Crystal structure of pentalenene synthase variant F76A complexed with 12,13-difluorofarnesyl… | x-ray diffraction | A, B | FDF, MG | 3 (best 0.83) |
| Q55012 | AlphaFold monomer V2.0 prediction for pentalenene synthase (Q55012) | predicted | A | — | 3 (best 0.80) |
Ligands
- FDF · (2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate · in 9 records
- MG · Magnesium ion · in 6 records
- FPF · (2Z,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate · in 1 record
- PBM · Trimethyl lead ion · in 1 record
- SO4 · Sulfate ion · in 1 record
Experiment against prediction
- 6WKI chain B against the predicted model Q55012: TM-score 1.00, RMSD 0.25 Å
- 6WKI chain B against the predicted model Q55012: TM-score 1.00, RMSD 0.25 Å
- 6WKJ chain B against the predicted model Q55012: TM-score 1.00, RMSD 0.25 Å
- 6WKJ chain B against the predicted model Q55012: TM-score 1.00, RMSD 0.25 Å
- 6WKE chain B against the predicted model Q55012: TM-score 1.00, RMSD 0.27 Å
- 6WKE chain B against the predicted model Q55012: TM-score 1.00, RMSD 0.27 Å
- 9C7L chain B against the predicted model Q55012: TM-score 1.00, RMSD 0.28 Å
- 9C7M chain B against the predicted model Q55012: TM-score 1.00, RMSD 0.28 Å
- 6WKF chain B against the predicted model Q55012: TM-score 1.00, RMSD 0.31 Å
- 6WKF chain B against the predicted model Q55012: TM-score 1.00, RMSD 0.31 Å
Elsewhere
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