UniProt Q5AR53
Iron/alpha-ketoglutarate-dependent dioxygenase asqJ (Q5AR53)
Iron/alpha-ketoglutarate-dependent dioxygenase asqJ (UniProt Q5AR53), EC 1.14.-.-: 38 experimental structures and 1 predicted model on GenesisL1, 16 ligands bound, 32 pockets. Binding sites, druggability and experiment against…
- UniProt
- Q5AR53
- Protein
- Iron/alpha-ketoglutarate-dependent dioxygenase asqJ
- EC
- 1.14.-.-
- Experimental structures
- 38
- Predicted models
- 1
- Ligands
- 16
- Pockets
- 32 · 11 records with a druggable one
Structures
39 records of Q5AR53 in the MolNFT archive: 38 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 5DAP | FE(II)/(ALPHA)KETOGLUTARATE-dependent dioxygenase asqj | x-ray diffraction | A | — | — |
| 5DAQ | FE(II)/(ALPHA)KETOGLUTARATE-dependent dioxygenase asqj in complex with 4-methoxycyclopeptin | x-ray diffraction | A | — | — |
| 5DAV | FE(II)/(ALPHA)KETOGLUTARATE-dependent dioxygenase asqj in complex with 4-methoxydehydrocyclopeptin | x-ray diffraction | A | — | — |
| 5DAW | FE(II)/(ALPHA)KETOGLUTARATE-dependent dioxygenase asqj in complex with cyclopeptin | x-ray diffraction | A | — | — |
| 5DAX | FE(II)/(ALPHA)KETOGLUTARATE-dependent dioxygenase asqj in complex with demethylated cyclopeptin | x-ray diffraction | A | — | — |
| 5OA4 | Fe(II)/(alpha)ketoglutarate-dependent dioxygenase AsqJ_V72I mutant in complex with… | x-ray diffraction | A | NI, 58D, CL | 2 (best 0.73) |
| 5OA4 | FE(II)/(ALPHA)KETOGLUTARATE-dependent dioxygenase ASQJ_V72I mutant in complex with… | x-ray diffraction | A | NI, 58D, CL | — |
| 5OA7 | Fe(II)/(alpha)ketoglutarate-dependent dioxygenase AsqJ_V72I mutant in complex with cyclopeptin (1b) | x-ray diffraction | A | NI, AKG, 58K | 3 (best 0.71) |
| 5OA7 | FE(II)/(ALPHA)KETOGLUTARATE-dependent dioxygenase ASQJ_V72I mutant in complex with cyclopeptin (1B) | x-ray diffraction | A | NI, AKG, 58K | — |
| 5OA8 | Fe(II)/(alpha)ketoglutarate-dependent dioxygenase AsqJ_V72I mutant in complex with demethylated… | x-ray diffraction | A | NI, AKG, 58L | 3 (best 0.73) |
| 5OA8 | FE(II)/(ALPHA)KETOGLUTARATE-dependent dioxygenase ASQJ_V72I mutant in complex with demethylated… | x-ray diffraction | A | NI, AKG, 58L | — |
| 5Y7R | Quaternary complex of AsqJ-Fe3+-2OG-cyclopeptin | x-ray diffraction | B | FE, AKG, 58K | — |
| 5Y7R | Quaternary complex of asqj-FE3+-2OG-cyclopeptin | x-ray diffraction | B | FE, AKG, 58K | — |
| 5Y7T | Quaternary complex of asqj-FE3+-2OG-D-cyclopeptin | x-ray diffraction | B | FE, 8R0, AKG | — |
| 6EOZ | Fe(II)/(alpha)ketoglutarate-dependent dioxygenase AsqJ_V72K mutant in complex with cyclopeptin (1b) | x-ray diffraction | A | NI, AKG, 58K | 3 (best 0.72) |
| 6EOZ | FE(II)/(ALPHA)KETOGLUTARATE-dependent dioxygenase ASQJ_V72K mutant in complex with cyclopeptin (1B) | x-ray diffraction | A | NI, AKG, 58K | — |
| 6JZM | The intermediate forming O-C10 bond formation in AsqJ-catalyzed epoxidation | x-ray diffraction | B | FE, CQ9 | — |
| 6JZM | The intermediate forming O-C10 bond formation in asqj-catalyzed epoxidation | x-ray diffraction | B | FE, CQ9 | — |
| 6K0E | The quinary complex of AsqJ-Fe-2OG-dehydrocyclopeptin-dioxygen | x-ray diffraction | B | FE, AKG, CO0, PEO | 3 (best 0.72) |
| 6K0E | The quinary complex of asqj-fe-2OG-dehydrocyclopeptin-dioxygen | x-ray diffraction | B | FE, AKG, CO0, PEO | — |
| 6K0F | The crystal structure of cyclopenin-bound AsqJ quinary complex | x-ray diffraction | B | FE, AKG, CQ9, PEO | 3 (best 0.72) |
| 6K0F | The crystal structure of cyclopenin-bound asqj quinary complex | x-ray diffraction | B | FE, AKG, CQ9, PEO | — |
| 6K30 | Binding pose 2 of 2-CF3 bound AsqJ complex | x-ray diffraction | B | FE, CV3 | 3 (best 0.72) |
| 6K30 | Binding pose 2 of 2-CF3 bound asqj complex | x-ray diffraction | B | FE, CV3 | — |
| 6KD9 | Binding pose 1 of 2-CF3 bound AsqJ complex | x-ray diffraction | B, F | FE, CV3 | — |
| 6KD9 | Binding pose 1 of 2-CF3 bound asqj complex | x-ray diffraction | B, F | FE, CV3 | — |
| 7OLK | Dioxygenase AsqJ in complex with 2b and Tris | x-ray diffraction | A | NI, CO0, BR, CL | 3 (best 0.72) |
| 7OLK | Dioxygenase asqj in complex with 2B and tris | x-ray diffraction | A | NI, CO0, BR, CL | — |
| 7OLL | Dioxygenase asqj mutant (V72I) in complex with 2B and tris | x-ray diffraction | A | NI, CO0, BR | — |
| 7OLM | Dioxygenase asqj mutant (V72I) in complex with 2B-O-O and tris | x-ray diffraction | A | NI, VJQ, BR, CL | — |
| 7OLO | Dioxygenase AsqJ mutant (V72I) in complex with 2b and glycerol | x-ray diffraction | A | NI, CO0, BR, CL | 3 (best 0.73) |
| 7OLO | Dioxygenase asqj mutant (V72I) in complex with 2B and glycerol | x-ray diffraction | A | NI, CO0, BR, CL | — |
| 7OLP | Dioxygenase AsqJ mutant (V72I) in complex with 2 and alpha-ketoglutarate | x-ray diffraction | A | NI, AKG, 58J | 3 (best 0.73) |
| 7OLP | Dioxygenase asqj mutant (V72I) in complex with 2 and alpha- ketoglutarate | x-ray diffraction | A | NI, AKG, 58J | — |
| 7OLQ | Dioxygenase asqj mutant (V72I) in complex with 2 and tris | x-ray diffraction | A | NI, 58J, BR | — |
| 7OLR | Dioxygenase asqj in complex with 2 and alpha-ketoglutarate | x-ray diffraction | A | NI, AKG, 58J | — |
| 7OLT | Dioxygenase AsqJ in complex with 2 and Tris | x-ray diffraction | A | NI, 58J, BR, CL, K | 3 (best 0.74) |
| 7OLT | Dioxygenase asqj in complex with 2 and tris | x-ray diffraction | A | NI, 58J, BR, CL, K | — |
| Q5AR53 | AlphaFold monomer V2.0 prediction for IRON/ALPHA-ketoglutarate- dependent dioxygenase asqj (Q5AR53) | predicted | A | — | — |
Ligands
- NI · Nickel (II) ion · in 20 records
- AKG · 2-oxoglutaric acid · in 16 records
- FE · Fe (III) ion · in 13 records
- BR · Bromide ion · in 9 records
- CL · Chloride ion · in 9 records
- CO0 · (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione · in 7 records
- 58J · 4-Methoxydehydrocyclopeptin · in 6 records
- 58K · cyclopeptin · in 6 records
- CQ9 · (3~{R},3'~{S})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione · in 4 records
- CV3 · (3~{Z})-4-methyl-3-[[4-(trifluoromethyl) phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione · in 4 records
- PEO · Hydrogen peroxide · in 4 records
- 58D · (3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione · in 2 records
- 58L · demethylated cyclopeptin · in 2 records
- K · Potassium ion · in 2 records
- 8R0 · (3R)-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione · in 1 record
- VJQ · 3-[(S)-dioxidanyl(phenyl)methyl]-4-methyl-2-oxidanyl-1H-1,4-benzodiazepin-5-one · in 1 record
Experiment against prediction
- 5OA8 chain A against the predicted model Q5AR53: TM-score 1.00, RMSD 0.14 Å
- 5OA8 chain A against the predicted model Q5AR53: TM-score 1.00, RMSD 0.14 Å
- 5OA7 chain A against the predicted model Q5AR53: TM-score 1.00, RMSD 0.15 Å
- 5OA7 chain A against the predicted model Q5AR53: TM-score 1.00, RMSD 0.15 Å
- 6EOZ chain A against the predicted model Q5AR53: TM-score 1.00, RMSD 0.15 Å
- 6EOZ chain A against the predicted model Q5AR53: TM-score 1.00, RMSD 0.15 Å
- 5OA4 chain A against the predicted model Q5AR53: TM-score 1.00, RMSD 0.16 Å
- 5OA4 chain A against the predicted model Q5AR53: TM-score 1.00, RMSD 0.16 Å
- 5DAQ chain A against the predicted model Q5AR53: TM-score 1.00, RMSD 0.17 Å
- 7OLK chain A against the predicted model Q5AR53: TM-score 1.00, RMSD 0.19 Å
Elsewhere
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