UniProt Q40577
5-epi-aristolochene synthase (Q40577)
5-epi-aristolochene synthase (UniProt Q40577), EC 4.2.3.61: 51 experimental structures and 1 predicted model on GenesisL1, 11 ligands bound, 7 pockets. Binding sites, druggability and experiment against prediction (TM-score) in…
- UniProt
- Q40577
- Protein
- 5-epi-aristolochene synthase
- EC
- 4.2.3.61
- Experimental structures
- 51
- Predicted models
- 1
- Ligands
- 11
- Pockets
- 7 · 1 record with a druggable one
Structures
52 records of Q40577 in the MolNFT archive: 51 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 1HX9 | Crystal structure of teas W273S form 1 | x-ray diffraction | A | — | — |
| 1HX9 | Crystal structure of teas W273S form 1 | x-ray diffraction | A | — | — |
| 1HXA | Crystal structure of teas W273S form 2 | x-ray diffraction | A | — | — |
| 1HXA | Crystal structure of teas W273S form 2 | x-ray diffraction | A | — | — |
| 1HXC | Crystal structure of teas C440W | x-ray diffraction | A | — | — |
| 1HXC | Crystal structure of teas C440W | x-ray diffraction | A | — | — |
| 1HXG | Crystal structure of teas W273S/C440W | x-ray diffraction | A | — | — |
| 1HXG | Crystal structure of teas W273S/C440W | x-ray diffraction | A | — | — |
| 3LZ9 | The Crystal Structure of 5-epi-aristolochene synthase M4 mutant complexed with… | x-ray diffraction | A | — | — |
| 3LZ9 | The crystal structure of 5-epi-aristolochene synthase M4 mutant complexed with… | x-ray diffraction | A | — | — |
| 3M00 | Crystal Structure of 5-epi-aristolochene synthase M4 mutant complexed with… | x-ray diffraction | A | — | — |
| 3M00 | Crystal structure of 5-epi-aristolochene synthase M4 mutant complexed with… | x-ray diffraction | A | — | — |
| 3M01 | The Crystal Structure of 5-epi-aristolochene synthase complexed with… | x-ray diffraction | A | — | — |
| 3M01 | The crystal structure of 5-epi-aristolochene synthase complexed with… | x-ray diffraction | A | — | — |
| 3M02 | The Crystal Structure of 5-epi-aristolochene synthase complexed with… | x-ray diffraction | A | — | — |
| 3M02 | The crystal structure of 5-epi-aristolochene synthase complexed with… | x-ray diffraction | A | — | — |
| 4DI5 | Co-crystal structure of WT 5-epi-Aristolochene synthase from Nicotiana tobaccum with geraniline | x-ray diffraction | A | — | — |
| 4DI5 | Co-crystal structure of wt 5-epi-aristolochene synthase from nicotiana tobaccum with geraniline | x-ray diffraction | A | — | — |
| 4RNQ | Crystal structure of tobacco 5-epi-aristolochene synthase (TEAS) with anilinogeranyl diphosphate… | x-ray diffraction | A | — | — |
| 4RNQ | Crystal structure of tobacco 5-epi-aristolochene synthase (teas) with anilinogeranyl diphosphate… | x-ray diffraction | A | — | — |
| 5DHI | Nicotiana tabacum 5-epi-aristolochene synthase mutant W273E - nonalkylated | x-ray diffraction | A | MG | — |
| 5DHI | Nicotiana tabacum 5-epi-aristolochene synthase mutant W273E - nonalkylated | x-ray diffraction | A | — | — |
| 5DHK | Nicotiana tabacum 5-epi-aristolochene synthase mutant W273E - alkylated | x-ray diffraction | A | — | — |
| 5EAS | 5-epi-aristolochene synthase from nicotiana tabacum | x-ray diffraction | A | MG | — |
| 5EAS | 5-epi-aristolochene synthase from nicotiana tabacum | x-ray diffraction | A | — | — |
| 5EAT | 5-epi-aristolochene synthase from nicotiana tabacum with substrate analog farnesyl… | x-ray diffraction | A | MG, FHP | — |
| 5EAT | 5-epi-aristolochene synthase from nicotiana tabacum with substrate analog farnesyl… | x-ray diffraction | A | — | — |
| 5EAU | 5-epi-aristolochene synthase from nicotiana tabacum | x-ray diffraction | A | MG, FFF | — |
| 5EAU | 5-epi-aristolochene synthase from nicotiana tabacum | x-ray diffraction | A | — | — |
| 5IK0 | Tobacco 5-epi-aristolochene synthase with FPP | x-ray diffraction | A | MG, FPP | — |
| 5IK0 | Tobacco 5-epi-aristolochene synthase with fpp | x-ray diffraction | A | — | — |
| 5IK6 | Tobacco 5-epi-aristolochene synthase with germacrene a and ppi | x-ray diffraction | A | — | — |
| 5IK9 | Tobacco 5-epi-aristolochene with farnesyl monophosphate | x-ray diffraction | A | — | — |
| 5IKA | Tobacco 5-epi-aristolochene synthase with ppi | x-ray diffraction | A | — | — |
| 5IKH | Tobacco 5-epi-aristolochene synthase M4 mutant with (-)-premnaspirodiene | x-ray diffraction | A | 6BW, MG | — |
| 5IKH | Tobacco 5-epi-aristolochene synthase M4 mutant with (-)- premnaspirodiene | x-ray diffraction | A | — | — |
| 5IL3 | Tobacco 5-epi-aristolochene synthase with MOPSO buffer molecule and Mg2+ ions | x-ray diffraction | A | MG, 6BX, 6BY | 7 (best 0.81) |
| 5IL3 | Tobacco 5-epi-aristolochene synthase with mopso buffer molecule and MG2+ ions | x-ray diffraction | A | — | — |
| 5IL8 | Tobacco 5-epi-aristolochene synthase with MOPSO buffer molecule and Ca2+ ions | x-ray diffraction | A | CA, 6BX, 6BY | — |
| 5IL8 | Tobacco 5-epi-aristolochene synthase with mopso buffer molecule and CA2+ ions | x-ray diffraction | A | — | — |
| 5ILD | Tobacco 5-epi-aristolochene synthase with mes buffer molecule and MG2+ ions | x-ray diffraction | A | — | — |
| 5ILH | Tobacco 5-epi-aristolochene synthase with CAPSO buffer molecule and Ca2+ ions | x-ray diffraction | A | CA, 3FX, 3CX | — |
| 5ILH | Tobacco 5-epi-aristolochene synthase with capso buffer molecule and CA2+ ions | x-ray diffraction | A | — | — |
| 5ILI | Tobacco 5-epi-aristolochene synthase with CAPSO buffer molecule and Mg2+ ions | x-ray diffraction | A | MG, 3FX, 3CX | — |
| 5ILI | Tobacco 5-epi-aristolochene synthase with capso buffer molecule and MG2+ ions | x-ray diffraction | A | — | — |
| 5ILJ | Tobacco 5-epi-aristolochene synthase with bis-tris buffer molecule | x-ray diffraction | A | — | — |
| 5ILK | Tobacco 5-epi-aristolochene synthase with partial density from mopso or bis-tris buffer molecule in… | x-ray diffraction | A | — | — |
| 5ILY | Tobacco 5-epi-aristolochene synthase with BIS-TRIS buffer molecule and diphosphate (PPi) | x-ray diffraction | A | MG, DPO | — |
| 5ILY | Tobacco 5-epi-aristolochene synthase with bis-tris buffer molecule and diphosphate (ppi) | x-ray diffraction | A | — | — |
| 5ILZ | Tobacco 5-epi-aristolochene synthase with bis-tris propane (btp) buffer molecule | x-ray diffraction | A | — | — |
| 5IM1 | Tobacco 5-epi-aristolochene synthase without buffer molecule in the active site | x-ray diffraction | A | — | — |
| Q40577 | AlphaFold monomer V2.0 prediction for 5-epi-aristolochene synthase (Q40577) | predicted | A | — | — |
Ligands
- MG · Magnesium ion · in 9 records
- 3CX · (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid · in 2 records
- 3FX · (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid · in 2 records
- 6BX · (2S)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid · in 2 records
- 6BY · (2R)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid · in 2 records
- CA · Calcium ion · in 2 records
- 6BW · (2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene · in 1 record
- DPO · Diphosphate · in 1 record
- FFF · Trifluorofurnesyl diphosphate · in 1 record
- FHP · 1-hydroxy-3,7,11-trimethyldodeca-2,6,10-triene phosphonic acid · in 1 record
- FPP · Farnesyl diphosphate · in 1 record
Experiment against prediction
- 1HX9 chain A against the predicted model Q40577: TM-score 1.00, RMSD 0.43 Å
- 1HX9 chain A against the predicted model Q40577: TM-score 1.00, RMSD 0.43 Å
- 5ILJ chain A against the predicted model Q40577: TM-score 1.00, RMSD 0.48 Å
- 5DHK chain A against the predicted model Q40577: TM-score 1.00, RMSD 0.48 Å
- 5IKA chain A against the predicted model Q40577: TM-score 1.00, RMSD 0.49 Å
- 4RNQ chain A against the predicted model Q40577: TM-score 1.00, RMSD 0.49 Å
- 4RNQ chain A against the predicted model Q40577: TM-score 1.00, RMSD 0.49 Å
- 5IK6 chain A against the predicted model Q40577: TM-score 1.00, RMSD 0.50 Å
- 5DHI chain A against the predicted model Q40577: TM-score 1.00, RMSD 0.50 Å
- 5DHI chain A against the predicted model Q40577: TM-score 1.00, RMSD 0.50 Å
Elsewhere
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