UniProt P11444
Mandelate racemase (P11444)
Mandelate racemase (UniProt P11444), EC 5.1.2.2: 28 experimental structures and 1 predicted model on GenesisL1, 14 ligands bound, 146 pockets. Binding sites, druggability and experiment against prediction (TM-score) in GL1X.
- UniProt
- P11444
- Protein
- Mandelate racemase
- EC
- 5.1.2.2
- Experimental structures
- 28
- Predicted models
- 1
- Ligands
- 14
- Pockets
- 146 · 22 records with a druggable one
Structures
29 records of P11444 in the MolNFT archive: 28 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 1DTN | Mandelate racemase mutant D270N co-crystallized with (S)-atrolactate | x-ray diffraction | A | MG, APG | 1 (best 0.64) |
| 1DTN | Mandelate racemase mutant D270N co-crystallized with (S)-atrolactate | x-ray diffraction | A | MG, APG | 1 (best 0.64) |
| 1MDL | Mandelate racemase mutant K166R co-crystallized with (R)-mandelate | x-ray diffraction | A | MG, RMN, SMN | 2 (best 0.65) |
| 1MDL | Mandelate racemase mutant K166R co-crystallized with (R)-mandelate | x-ray diffraction | A | MG, RMN, SMN | 2 (best 0.65) |
| 1MDR | The role of lysine 166 in the mechanism of mandelate racemase from pseudomonas putida: mechanistic… | x-ray diffraction | A | MG, APG | 2 (best 0.58) |
| 1MDR | The role of lysine 166 in the mechanism of mandelate racemase from pseudomonas putida: mechanistic… | x-ray diffraction | A | MG, APG | 2 (best 0.58) |
| 1MNS | On the role of lysine 166 in the mechanism of mandelate racemase from pseudomonas putida… | x-ray diffraction | A | MG, APG | 2 (best 0.54) |
| 1MNS | On the role of lysine 166 in the mechanism of mandelate racemase from pseudomonas putida… | x-ray diffraction | A | MG, APG | 2 (best 0.54) |
| 1MRA | Mandelate racemase mutant D270N co-crystallized with (S)-atrolactate | x-ray diffraction | A | MG, APG | 2 (best 0.57) |
| 1MRA | Mandelate racemase mutant D270N co-crystallized with (S)-atrolactate | x-ray diffraction | A | MG, APG | 2 (best 0.57) |
| 2MNR | Mechanism of the reaction catalyzed by mandelate racemase. 2. crystal structure of mandelate… | x-ray diffraction | A | MN, SO4 | 2 (best 0.58) |
| 2MNR | Mechanism of the reaction catalyzed by mandelate racemase. 2. crystal structure of mandelate… | x-ray diffraction | A | MN, SO4 | 2 (best 0.58) |
| 3UXK | P. putida mandelate racemase co-crystallized with the intermediate analogue benzohydroxamate | x-ray diffraction | A, B, C, D | MG, BHO | 17 (best 0.82) |
| 3UXK | P. putida mandelate racemase co-crystallized with the intermediate analogue benzohydroxamate | x-ray diffraction | A, B, C, D | MG, BHO | 17 (best 0.82) |
| 3UXL | P. putida mandelate racemase co-crystallized with the intermediate analogue cupferron | x-ray diffraction | A, B, C, D | MG, CFI | 16 (best 0.82) |
| 3UXL | P. putida mandelate racemase co-crystallized with the intermediate analogue cupferron | x-ray diffraction | A, B, C, D | MG, CFI | 16 (best 0.82) |
| 4FP1 | P. putida mandelate racemase co-crystallized with 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)… | x-ray diffraction | A, B | MG, BFM | 7 (best 0.74) |
| 4FP1 | P. putida mandelate racemase co-crystallized with 3,3,3-trifluoro-2- hydroxy-2-(trifluoromethyl)… | x-ray diffraction | A, B | — | — |
| 4HNC | P. putida C92S/K166C/C264S mandelate racemase co-crystallized with benzilic acid | x-ray diffraction | A, B | MG, 0UT | 3 (best 0.74) |
| 4HNC | P. putida C92S/K166C/C264S mandelate racemase co-crystallized with benzilic acid | x-ray diffraction | A, B | — | — |
| 4M6U | P. putida mandelate racemase co-crystallized with tartronic acid | x-ray diffraction | A, B | MG, TTN | 7 (best 0.74) |
| 4M6U | P. putida mandelate racemase co-crystallized with tartronic acid | x-ray diffraction | A, B | — | — |
| 4X2P | P. putida mandelate racemase in complex with 3-hydroxypyruvate | x-ray diffraction | A | 3PY, MG | 1 (best 0.63) |
| 4X2P | P. putida mandelate racemase in complex with 3-hydroxypyruvate | x-ray diffraction | A | — | — |
| 6VIM | P. putida mandelate racemase co-crystallized with phenylboronic acid | x-ray diffraction | A, B, C, D, E, F, G, H | MG, PBC | 20 (best 0.84) |
| 6VIM | P. putida mandelate racemase co-crystallized with phenylboronic acid | x-ray diffraction | A, B, C, D, E, F, G, H | MG, PBC | — |
| 7MQX | P. putida mandelate racemase forms an oxobenzoxaborole adduct with 2-formylphenylboronic acid | x-ray diffraction | A, B, C, D, E, F, G, H | MG, ZMD | 20 (best 0.84) |
| 7MQX | P. putida mandelate racemase forms an oxobenzoxaborole adduct with 2- formylphenylboronic acid | x-ray diffraction | A, B, C, D, E, F, G, H | MG, ZMD | — |
| P11444 | AlphaFold monomer V2.0 prediction for mandelate racemase (P11444) | predicted | A | — | — |
Ligands
- MG · Magnesium ion · in 22 records
- APG · Atrolactic acid (2-phenyl-lactic acid) · in 8 records
- BHO · Benzhydroxamic acid · in 2 records
- CFI · 1-hydroxy-2-oxo-1-phenylhydrazine · in 2 records
- MN · Manganese (II) ion · in 2 records
- PBC · Phenyl boronic acid · in 2 records
- RMN · (R)-mandelic acid · in 2 records
- SMN · (S)-mandelic acid · in 2 records
- SO4 · Sulfate ion · in 2 records
- ZMD · (3S)-2,1-benzoxaborole-1,3(3H)-diol · in 2 records
- 0UT · hydroxy(diphenyl)acetic acid · in 1 record
- 3PY · 3-hydroxypyruvic acid · in 1 record
- BFM · 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid · in 1 record
- TTN · Tartronate · in 1 record
Experiment against prediction
- 4M6U chain A against the predicted model P11444: TM-score 1.00, RMSD 0.45 Å
- 4M6U chain A against the predicted model P11444: TM-score 1.00, RMSD 0.45 Å
- 6VIM chain G against the predicted model P11444: TM-score 1.00, RMSD 0.47 Å
- 7MQX chain B against the predicted model P11444: TM-score 1.00, RMSD 0.48 Å
- 6VIM chain H against the predicted model P11444: TM-score 1.00, RMSD 0.48 Å
- 7MQX chain D against the predicted model P11444: TM-score 1.00, RMSD 0.48 Å
- 6VIM chain D against the predicted model P11444: TM-score 1.00, RMSD 0.48 Å
- 7MQX chain F against the predicted model P11444: TM-score 1.00, RMSD 0.48 Å
- 7MQX chain H against the predicted model P11444: TM-score 1.00, RMSD 0.48 Å
- 6VIM chain B against the predicted model P11444: TM-score 0.99, RMSD 0.49 Å
Elsewhere
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