UniProt O52792
4-hydroxymandelate oxidase (O52792)
4-hydroxymandelate oxidase (UniProt O52792), EC 1.1.3.46: 76 experimental structures and 1 predicted model on GenesisL1, 32 ligands bound, 89 pockets. Binding sites, druggability and experiment against prediction (TM-score) in…
- UniProt
- O52792
- Protein
- 4-hydroxymandelate oxidase
- EC
- 1.1.3.46
- Experimental structures
- 76
- Predicted models
- 1
- Ligands
- 32
- Pockets
- 89 · 29 records with a druggable one
Structures
77 records of O52792 in the MolNFT archive: 76 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 5ZZP | The crystal structure of Mandelate oxidase | x-ray diffraction | A | FMN | 3 (best 0.83) |
| 5ZZP | The crystal structure of mandelate oxidase | x-ray diffraction | A | FMN | — |
| 5ZZQ | The crystal structure of mandelate oxidase with (S)-4-hydroxymandelic acid | x-ray diffraction | A | FMN, HHH | — |
| 5ZZR | The crystal structure of Mandelate oxidase with (S)-mandelic acid | x-ray diffraction | A | FMN, SMN | 3 (best 0.76) |
| 5ZZR | The crystal structure of mandelate oxidase with (S)-mandelic acid | x-ray diffraction | A | FMN, SMN | — |
| 5ZZS | The crystal structure of Mandelate oxidase with benzoic acid | x-ray diffraction | A | BEZ, FMN | 3 (best 0.77) |
| 5ZZS | The crystal structure of mandelate oxidase with benzoic acid | x-ray diffraction | A | BEZ, FMN | — |
| 5ZZT | The crystal structure of Mandelate oxidase with 3,3-difluoro-2-hydroxy-3-phenylpropionic acid | x-ray diffraction | A | FMN, 9NL | 3 (best 0.74) |
| 5ZZT | The crystal structure of mandelate oxidase with 3,3-difluoro-2- hydroxy-3-phenylpropionic acid | x-ray diffraction | A | FMN, 9NL | — |
| 5ZZX | The crystal structure of Mandelate oxidase mutant Y128F with (R)-mandelic acid | x-ray diffraction | A | FMN, RMN | 3 (best 0.77) |
| 5ZZX | The crystal structure of mandelate oxidase mutant Y128F with (R)- mandelic acid | x-ray diffraction | A | FMN, RMN | — |
| 5ZZY | The crystal structure of Mandelate oxidase mutant Y128F with L-Lactate | x-ray diffraction | A | FMN, 2OP | 3 (best 0.77) |
| 5ZZY | The crystal structure of mandelate oxidase mutant Y128F with L-lactate | x-ray diffraction | A | FMN, 2OP | — |
| 5ZZZ | The crystal structure of Mandelate oxidase Y128C with benzoyl-formic acid | x-ray diffraction | A | FMN, 173 | 3 (best 0.76) |
| 5ZZZ | The crystal structure of mandelate oxidase Y128C with benzoyl-formic acid | x-ray diffraction | A | FMN, 173 | — |
| 6A00 | The crystal structure of Mandelate oxidase with (S)-2-phenylpropionate | x-ray diffraction | A | MG, FMN, 9RW | 3 (best 0.76) |
| 6A00 | The crystal structure of mandelate oxidase with (S)-2-phenylpropionate | x-ray diffraction | A | MG, FMN, 9RW | — |
| 6A01 | The crystal structure of Mandelate oxidase Y128F with 3,3-difluoro-2,2-dihydroxy-3-phenylpropionic… | x-ray diffraction | A | FMN, 9NO | 3 (best 0.77) |
| 6A01 | The crystal structure of mandelate oxidase Y128F with 3,3-difluoro-2, 2-dihydroxy-3-phenylpropionic… | x-ray diffraction | A | FMN, 9NO | — |
| 6A08 | The crystal structure of Mandelate oxidase with benzoyl-formic acid | x-ray diffraction | A | MG, FMN, 173 | 3 (best 0.75) |
| 6A08 | The crystal structure of mandelate oxidase with benzoyl-formic acid | x-ray diffraction | A | MG, FMN, 173 | — |
| 6A0B | The crystal structure of mandelate oxidase mutant Y128F with (R)-3,3… | x-ray diffraction | A | FMN, 9O0 | — |
| 6A0D | The crystal structure of Mandelate oxidase mutant Y128F with (S)-2-phenylpropanoic acid | x-ray diffraction | A | FMN, 9RW | 3 (best 0.76) |
| 6A0D | The crystal structure of mandelate oxidase mutant Y128F with (S)-2- phenylpropanoic acid | x-ray diffraction | A | FMN, 9RW | — |
| 6A0G | The crystal structure of Mandelate oxidase mutant Y128F with b-Phenyllactate | x-ray diffraction | A | FMN, HFA | 3 (best 0.77) |
| 6A0G | The crystal structure of mandelate oxidase mutant Y128F with B- phenyllactate | x-ray diffraction | A | FMN, HFA | — |
| 6A0M | Mandelate oxidase mutant-Y128F with 2-Phenylacetic acid | x-ray diffraction | A | FMN, PAC | — |
| 6A0M | Mandelate oxidase mutant-Y128F with 2-phenylacetic acid | x-ray diffraction | A | FMN, PAC | — |
| 6A0O | Mandelate oxidase mutant-Y128F with benzaldehyde | x-ray diffraction | A | FMN, HBX | — |
| 6A0V | Mandelate oxidase mutant-Y128F with (S)-mandelic acid | x-ray diffraction | A | FMN, SMN | 3 (best 0.78) |
| 6A0V | Mandelate oxidase mutant-Y128F with (S)-mandelic acid | x-ray diffraction | A | FMN, SMN | — |
| 6A0Y | Mandelate oxidase mutant-Y128F with Benzoic acid | x-ray diffraction | A | FMN, BEZ | — |
| 6A0Y | Mandelate oxidase mutant-Y128F with benzoic acid | x-ray diffraction | A | FMN, BEZ | — |
| 6A11 | Mandelate oxidase mutant-Y128F with phenylpyruvic acid | x-ray diffraction | A | FMN, PPY | 4 (best 0.75) |
| 6A11 | Mandelate oxidase mutant-Y128F with phenylpyruvic acid | x-ray diffraction | A | FMN, PPY | — |
| 6A13 | Mandelate oxidase mutant-Y128F | x-ray diffraction | A | FMN | 3 (best 0.77) |
| 6A13 | Mandelate oxidase mutant-Y128F | x-ray diffraction | A | FMN | — |
| 6A19 | Mandelate oxidase mutant-Y128F with Benzoylformic acid | x-ray diffraction | A | FMN, 173 | 3 (best 0.75) |
| 6A19 | Mandelate oxidase mutant-Y128F with benzoylformic acid | x-ray diffraction | A | FMN, 173 | — |
| 6A1A | Mandelate oxidase mutant-Y128F with 4-hydroxymandelic acid | x-ray diffraction | A | FMN, HHH | 3 (best 0.76) |
| 6A1A | Mandelate oxidase mutant-Y128F with 4-hydroxymandelic acid | x-ray diffraction | A | FMN, HHH | — |
| 6A1B | Mandelate oxidase mutant-Y128F with 3,3,3-trifluoro-2,2-dihydroxypropanoic acid | x-ray diffraction | A | FMN, 9O3 | 3 (best 0.76) |
| 6A1B | Mandelate oxidase mutant-Y128F with 3,3,3-trifluoro-2,2- dihydroxypropanoic acid | x-ray diffraction | A | FMN, 9O3 | — |
| 6A1H | Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide | x-ray diffraction | A | 9O9 | 3 (best 0.75) |
| 6A1H | Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide | x-ray diffraction | A | 9O9 | — |
| 6A1L | Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide and benzoic acid | x-ray diffraction | A | 9O9, MG, BEZ | 3 (best 0.75) |
| 6A1L | Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide and benzoic acid | x-ray diffraction | A | 9O9, MG, BEZ | — |
| 6A1M | Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide and benzoylformic acid | x-ray diffraction | A | 9O9, MG, 173 | 2 (best 0.77) |
| 6A1M | Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide and benzoylformic acid | x-ray diffraction | A | 9O9, MG, 173 | — |
| 6A1N | Mandelate oxidase mutant-Y128F with (2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid | x-ray diffraction | A | FMN, 9O6 | 3 (best 0.76) |
| 6A1N | Mandelate oxidase mutant-Y128F with (2R,3S)-3-fluoro-2-hydroxy-3- phenylpropanoic acid | x-ray diffraction | A | FMN, 9O6 | — |
| 6A1P | Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide and phenylpyruvic acid | x-ray diffraction | A | 9O9, MG, PPY | 3 (best 0.74) |
| 6A1P | Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide and phenylpyruvic acid | x-ray diffraction | A | 9O9, MG, PPY | — |
| 6A1R | Mandelate oxidase mutant-Y128F with the N5-phenylacetyl-FMN adduct | x-ray diffraction | A | 9OC, MG | 3 (best 0.77) |
| 6A1R | Mandelate oxidase mutant-Y128F with the N5-phenylacetyl-FMN adduct | x-ray diffraction | A | 9OC, MG | — |
| 6A1W | Mandelate oxidase with the enoyl FMN epoxide adduct | x-ray diffraction | A | MG, 9P3 | 3 (best 0.75) |
| 6A1W | Mandelate oxidase with the enoyl FMN epoxide adduct | x-ray diffraction | A | MG, 9P3 | — |
| 6A21 | Mandelate oxidase mutant-Y128F with the N5-malonyl-FMN adduct | x-ray diffraction | A | 9OR | — |
| 6A21 | Mandelate oxidase mutant-Y128F with the N5-malonyl-FMN adduct | x-ray diffraction | A | 9OR | — |
| 6A23 | Mandelate oxidase mutant-Y128F with the N5-benzyl-FMN adduct | x-ray diffraction | A | 9OU, MG, 173 | — |
17 records more on the page itself.
Ligands
- FMN · Flavin mononucleotide · in 47 records
- MG · Magnesium ion · in 15 records
- 173 · Benzoyl-formic acid · in 9 records
- 9O9 · 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol · in 8 records
- BEZ · Benzoic acid · in 6 records
- 9RW · (2~{S})-2-phenylpropanoic acid · in 4 records
- PPY · 3-phenylpyruvic acid · in 4 records
- SMN · (S)-mandelic acid · in 4 records
- 9Q6 · 1-deoxy-1-[(4AS)-4A-hydroxy-7,8-dimethyl-2,4-dioxo-3,4, 4A,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol · in 3 records
- HHH · (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid · in 3 records
- 2OP · (2S)-2-hydroxypropanoic acid · in 2 records
- 9NL · (2R)-3,3-difluoro-2-hydroxy-3-phenylpropanoic acid · in 2 records
- 9NO · 3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid · in 2 records
- 9O3 · 3,3,3-trifluoro-2,2-dihydroxypropanoic acid · in 2 records
- 9O6 · (2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid · in 2 records
- 9OC · 1-deoxy-1-[7,8-dimethyl-2,4-dioxo-5-(phenylacetyl)-1,3, 4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol · in 2 records
- 9OR · 3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1H-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid · in 2 records
- 9P3 · 1-[(1aR,11R)-11-acetyl-8,9-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]oxazireno[3,2-e]pteridin-11-ium-6(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol · in 2 records
- 9PX · 1-deoxy-1-[(4aS)-4a-[(methoxycarbonyl)peroxy]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol · in 2 records
- 9Q0 · 1-{5-[(1S)-2-amino-1-hydroxy-2-oxo-1-phenylethyl]-7,8-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridine-5,10-diium-10-yl}-1-deoxy-5-O-phosphono-D-ribitol · in 2 records
- 9QF · [(2~{R},3~{S},4~{S})-5-[(4~{a}~{S})-4~{a}-(dioxidanyl)-7,8-dimethyl-2,4-bis(oxidanylidene)-5~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate · in 2 records
- B8C · (~{E})-2-[[(4~{a}~{S})-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{S},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5~{H}-benzo[g]pteridin-4~{a}-yl]oxy]-3-oxidanyl-but-2-enedioic acid · in 2 records
- F · Fluoride ion · in 2 records
- HFA · Alpha-hydroxy-beta-phenyl-propionic acid · in 2 records
- PAC · 2-phenylacetic acid · in 2 records
- PYR · Pyruvic acid · in 2 records
- RMN · (R)-mandelic acid · in 2 records
- 9O0 · (2R)-3,3,3-trifluoro-2-hydroxypropanoic acid · in 1 record
- 9OU · 1-[5-(benzenecarbonyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol · in 1 record
- F7C · (2~{S})-2-oxidanyl-3-oxidanylidene-butanedioic acid · in 1 record
Experiment against prediction
- 6A0B chain A against the predicted model O52792: TM-score 1.00, RMSD 0.29 Å
- 5ZZY chain A against the predicted model O52792: TM-score 1.00, RMSD 0.31 Å
- 5ZZY chain A against the predicted model O52792: TM-score 1.00, RMSD 0.31 Å
- 6A0V chain A against the predicted model O52792: TM-score 1.00, RMSD 0.31 Å
- 6A0V chain A against the predicted model O52792: TM-score 1.00, RMSD 0.31 Å
- 6A01 chain A against the predicted model O52792: TM-score 1.00, RMSD 0.31 Å
- 6A01 chain A against the predicted model O52792: TM-score 1.00, RMSD 0.31 Å
- 6A1B chain A against the predicted model O52792: TM-score 1.00, RMSD 0.32 Å
- 6A1B chain A against the predicted model O52792: TM-score 1.00, RMSD 0.32 Å
- 6A21 chain A against the predicted model O52792: TM-score 1.00, RMSD 0.33 Å
Elsewhere
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