Fluorine in PDB 6a1n: Mandelate Oxidase Mutant-Y128F with (2R,3S)-3-Fluoro-2-Hydroxy-3- Phenylpropanoic Acid

All present enzymatic activity of Mandelate Oxidase Mutant-Y128F with (2R,3S)-3-Fluoro-2-Hydroxy-3- Phenylpropanoic Acid:
1.1.3.46;

The structure of Mandelate Oxidase Mutant-Y128F with (2R,3S)-3-Fluoro-2-Hydroxy-3- Phenylpropanoic Acid, PDB code: 6a1n was solved by T.L.Li, K.H.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.42
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	138.156, 138.156, 111.838, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 18.7

The binding sites of Fluorine atom in the Mandelate Oxidase Mutant-Y128F with (2R,3S)-3-Fluoro-2-Hydroxy-3- Phenylpropanoic Acid (pdb code 6a1n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Mandelate Oxidase Mutant-Y128F with (2R,3S)-3-Fluoro-2-Hydroxy-3- Phenylpropanoic Acid, PDB code: 6a1n:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Mandelate Oxidase Mutant-Y128F with (2R,3S)-3-Fluoro-2-Hydroxy-3- Phenylpropanoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mandelate Oxidase Mutant-Y128F with (2R,3S)-3-Fluoro-2-Hydroxy-3- Phenylpropanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:87.0 occ:1.00 FAK A:9O6403 0.0 87.0 1.0 CAG A:9O6403 1.3 58.5 1.0 CAE A:9O6403 2.3 39.4 1.0 CAH A:9O6403 2.3 46.7 1.0 CAI A:9O6403 2.8 60.5 1.0 CD1 A:LEU354 3.0 28.2 1.0 OAL A:9O6403 3.0 68.8 1.0 CAD A:9O6403 3.0 29.6 1.0 CAF A:9O6403 3.2 53.4 1.0 OAJ A:9O6403 3.5 45.3 1.0 OAM A:9O6403 3.7 51.0 1.0 CG A:LEU354 3.7 22.9 1.0 CD2 A:LEU354 3.9 25.8 1.0 CAC A:9O6403 4.3 20.4 1.0 CAA A:9O6403 4.4 30.6 1.0 O A:HOH876 4.5 26.0 1.0 CAB A:9O6403 4.8 20.9 1.0 O A:HOH614 4.8 40.1 1.0

Fluorine binding site 2 out of 2 in the Mandelate Oxidase Mutant-Y128F with (2R,3S)-3-Fluoro-2-Hydroxy-3- Phenylpropanoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mandelate Oxidase Mutant-Y128F with (2R,3S)-3-Fluoro-2-Hydroxy-3- Phenylpropanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:50.6 occ:1.00 FAK A:9O6404 0.0 50.6 1.0 CAG A:9O6404 1.6 33.3 1.0 CAE A:9O6404 2.4 56.8 1.0 CAH A:9O6404 2.5 31.9 1.0 CAD A:9O6404 2.7 61.5 1.0 OAJ A:9O6404 2.9 23.1 1.0 CAI A:9O6404 3.0 31.7 1.0 NH2 A:ARG163 3.4 14.6 1.0 OAL A:9O6404 3.6 16.5 1.0 OAM A:9O6404 3.6 27.0 1.0 CAF A:9O6404 3.7 36.9 1.0 CG A:MET160 3.9 21.6 1.0 CAC A:9O6404 4.1 61.5 1.0 CB A:MET160 4.1 20.4 1.0 CZ A:ARG163 4.3 16.5 1.0 CG1 A:VAL157 4.3 17.4 1.0 NH1 A:ARG163 4.4 19.8 1.0 OE1 A:GLN256 4.4 14.1 1.0 CZ A:PHE128 4.5 16.2 1.0 CA A:MET160 4.5 18.4 1.0 SD A:MET160 4.5 30.0 1.0 NE2 A:HIS252 4.7 12.1 1.0 CAA A:9O6404 4.8 50.1 1.0 CG2 A:VAL157 4.9 13.2 1.0 CAB A:9O6404 5.0 53.1 1.0

T.L.Li, K.H.Lin. The Crystal Structure of Mandelate Oxidase Mutant-Y128F with (2R,3S)-3-Fluoro-2-Hydroxy-3-Phenylpropanoic Acid To Be Published.