Fluorine in PDB 6a0b: The Crystal Structure of Mandelate Oxidase Mutant Y128F with (R)-3,3, 3-Trifluoro-2-Hydroxy-Propionic Acid

All present enzymatic activity of The Crystal Structure of Mandelate Oxidase Mutant Y128F with (R)-3,3, 3-Trifluoro-2-Hydroxy-Propionic Acid:
1.1.3.46;

The structure of The Crystal Structure of Mandelate Oxidase Mutant Y128F with (R)-3,3, 3-Trifluoro-2-Hydroxy-Propionic Acid, PDB code: 6a0b 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 / 1.65
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	137.450, 137.450, 112.471, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 17.3

The binding sites of Fluorine atom in the The Crystal Structure of Mandelate Oxidase Mutant Y128F with (R)-3,3, 3-Trifluoro-2-Hydroxy-Propionic Acid (pdb code 6a0b). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The Crystal Structure of Mandelate Oxidase Mutant Y128F with (R)-3,3, 3-Trifluoro-2-Hydroxy-Propionic Acid, PDB code: 6a0b:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the The Crystal Structure of Mandelate Oxidase Mutant Y128F with (R)-3,3, 3-Trifluoro-2-Hydroxy-Propionic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of Mandelate Oxidase Mutant Y128F with (R)-3,3, 3-Trifluoro-2-Hydroxy-Propionic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:35.0 occ:1.00 FAB A:9O0402 0.0 35.0 1.0 CAD A:9O0402 1.5 26.1 1.0 FAA A:9O0402 2.3 23.7 1.0 CAH A:9O0402 2.4 20.1 1.0 FAI A:9O0402 2.4 22.5 1.0 O A:HOH871 2.5 41.1 1.0 OAE A:9O0402 2.6 16.7 1.0 CAG A:9O0402 2.8 18.8 1.0 OAC A:9O0402 3.7 22.5 1.0 CE A:MET160 3.7 18.9 0.5 CE A:MET160 3.9 19.1 0.5 CD1 A:LEU108 3.9 16.4 1.0 OAF A:9O0402 4.0 15.9 1.0 SD A:MET160 4.3 20.6 0.5 CB A:ALA79 4.4 12.3 1.0 CG A:MET160 4.6 18.2 0.5 SD A:MET160 4.7 19.7 0.5 CZ A:PHE206 4.7 38.1 1.0 N5 A:FMN401 4.8 11.0 1.0 O4 A:FMN401 4.8 12.3 1.0 NH1 A:ARG163 4.8 15.2 1.0 CZ A:PHE24 5.0 16.1 1.0

Fluorine binding site 2 out of 3 in the The Crystal Structure of Mandelate Oxidase Mutant Y128F with (R)-3,3, 3-Trifluoro-2-Hydroxy-Propionic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of Mandelate Oxidase Mutant Y128F with (R)-3,3, 3-Trifluoro-2-Hydroxy-Propionic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:22.5 occ:1.00 FAI A:9O0402 0.0 22.5 1.0 CAD A:9O0402 1.3 26.1 1.0 FAA A:9O0402 2.1 23.7 1.0 CAH A:9O0402 2.3 20.1 1.0 FAB A:9O0402 2.4 35.0 1.0 CAG A:9O0402 2.7 18.8 1.0 OAC A:9O0402 2.9 22.5 1.0 CG A:MET160 3.1 18.2 0.5 OAE A:9O0402 3.2 16.7 1.0 OAF A:9O0402 3.3 15.9 1.0 NH2 A:ARG163 3.4 12.9 1.0 CE A:MET160 3.6 18.9 0.5 CE A:MET160 3.8 19.1 0.5 SD A:MET160 3.8 20.6 0.5 CG A:MET160 3.9 16.4 0.5 CB A:MET160 4.0 16.6 0.5 SD A:MET160 4.2 19.7 0.5 O A:HOH871 4.2 41.1 1.0 CZ A:ARG163 4.2 14.1 1.0 CB A:MET160 4.2 17.8 0.5 NH1 A:ARG163 4.2 15.2 1.0 CZ A:PHE206 4.3 38.1 1.0 CG1 A:VAL157 4.4 13.6 1.0 CE2 A:PHE206 4.5 42.0 1.0 CA A:MET160 4.6 16.0 0.5 CA A:MET160 4.6 16.4 0.5 OE1 A:GLN256 4.6 11.5 1.0 NE2 A:HIS252 4.8 10.2 1.0 CZ A:PHE128 4.9 13.8 1.0

Fluorine binding site 3 out of 3 in the The Crystal Structure of Mandelate Oxidase Mutant Y128F with (R)-3,3, 3-Trifluoro-2-Hydroxy-Propionic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Crystal Structure of Mandelate Oxidase Mutant Y128F with (R)-3,3, 3-Trifluoro-2-Hydroxy-Propionic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:23.7 occ:1.00 FAA A:9O0402 0.0 23.7 1.0 CAD A:9O0402 1.2 26.1 1.0 FAI A:9O0402 2.1 22.5 1.0 CAH A:9O0402 2.2 20.1 1.0 FAB A:9O0402 2.3 35.0 1.0 OAC A:9O0402 2.6 22.5 1.0 CZ A:PHE128 3.2 13.8 1.0 CZ A:PHE206 3.2 38.1 1.0 CE2 A:PHE128 3.4 13.1 1.0 CAG A:9O0402 3.5 18.8 1.0 CD1 A:LEU108 3.9 16.4 1.0 O A:HOH871 3.9 41.1 1.0 CE2 A:PHE206 4.0 42.0 1.0 CE1 A:PHE206 4.0 38.0 1.0 OAE A:9O0402 4.1 16.7 1.0 O4 A:FMN401 4.1 12.3 1.0 CE1 A:PHE128 4.2 13.5 1.0 OAF A:9O0402 4.3 15.9 1.0 CD2 A:PHE128 4.5 13.6 1.0 CG1 A:VAL157 4.5 13.6 1.0 C4 A:FMN401 4.5 11.3 1.0 CE A:MET160 4.6 18.9 0.5 CG A:MET160 4.8 18.2 0.5 C4A A:FMN401 4.9 10.2 1.0

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