Fluorine in PDB 6a1b: Mandelate Oxidase Mutant-Y128F with 3,3,3-Trifluoro-2,2- Dihydroxypropanoic Acid

All present enzymatic activity of Mandelate Oxidase Mutant-Y128F with 3,3,3-Trifluoro-2,2- Dihydroxypropanoic Acid:
1.1.3.46;

The structure of Mandelate Oxidase Mutant-Y128F with 3,3,3-Trifluoro-2,2- Dihydroxypropanoic Acid, PDB code: 6a1b 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 / 1.47
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	137.546, 137.546, 112.034, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / 18.4

The binding sites of Fluorine atom in the Mandelate Oxidase Mutant-Y128F with 3,3,3-Trifluoro-2,2- Dihydroxypropanoic Acid (pdb code 6a1b). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Mandelate Oxidase Mutant-Y128F with 3,3,3-Trifluoro-2,2- Dihydroxypropanoic Acid, PDB code: 6a1b:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Mandelate Oxidase Mutant-Y128F with 3,3,3-Trifluoro-2,2- Dihydroxypropanoic 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 3,3,3-Trifluoro-2,2- Dihydroxypropanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:23.5 occ:1.00 FAE A:9O3402 0.0 23.5 1.0 CAA A:9O3402 1.3 33.2 1.0 FAG A:9O3402 2.1 23.2 1.0 FAF A:9O3402 2.2 28.7 1.0 CAH A:9O3402 2.3 19.0 1.0 OAJ A:9O3402 2.7 19.2 1.0 OAI A:9O3402 2.7 16.5 1.0 CZ A:PHE206 3.1 35.7 1.0 CZ A:PHE128 3.1 15.4 1.0 CE2 A:PHE128 3.5 14.3 1.0 CAB A:9O3402 3.7 17.5 1.0 CE2 A:PHE206 3.7 45.1 1.0 CE1 A:PHE206 3.9 40.5 1.0 CG1 A:VAL157 3.9 14.4 1.0 CE1 A:PHE128 4.0 15.0 1.0 OAC A:9O3402 4.3 19.3 1.0 CD1 A:LEU108 4.4 16.6 1.0 O A:HOH693 4.5 28.4 1.0 OAD A:9O3402 4.5 15.7 1.0 O4 A:FMN401 4.5 16.3 1.0 CD2 A:PHE128 4.5 15.4 1.0 CE A:MET160 4.7 22.6 0.5 CG2 A:VAL157 4.7 11.8 1.0 CG A:MET160 4.8 21.9 0.5 CB A:VAL157 4.9 12.7 1.0 C4 A:FMN401 4.9 15.5 1.0 CD1 A:PHE128 4.9 16.3 1.0 CD2 A:PHE206 4.9 45.8 1.0

Fluorine binding site 2 out of 3 in the Mandelate Oxidase Mutant-Y128F with 3,3,3-Trifluoro-2,2- Dihydroxypropanoic 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 3,3,3-Trifluoro-2,2- Dihydroxypropanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:28.7 occ:1.00 FAF A:9O3402 0.0 28.7 1.0 CAA A:9O3402 1.3 33.2 1.0 FAG A:9O3402 2.1 23.2 1.0 FAE A:9O3402 2.2 23.5 1.0 CAH A:9O3402 2.3 19.0 1.0 OAJ A:9O3402 2.7 19.2 1.0 CAB A:9O3402 2.9 17.5 1.0 OAC A:9O3402 2.9 19.3 1.0 O A:HOH693 2.9 28.4 1.0 CE A:MET160 3.1 22.6 0.5 SD A:MET160 3.5 26.9 0.5 OAI A:9O3402 3.5 16.5 1.0 CG A:MET160 3.6 21.9 0.5 SD A:MET160 3.8 23.5 0.5 OAD A:9O3402 3.9 15.7 1.0 CG A:MET160 4.1 20.4 0.5 CZ A:PHE206 4.3 35.7 1.0 NH2 A:ARG163 4.3 13.7 1.0 CB A:MET160 4.3 19.3 0.5 CB A:MET160 4.4 19.8 0.5 NH1 A:ARG163 4.4 18.2 1.0 CE2 A:PHE206 4.5 45.1 1.0 CD1 A:LEU108 4.8 16.6 1.0 CZ A:ARG163 4.8 13.9 1.0

Fluorine binding site 3 out of 3 in the Mandelate Oxidase Mutant-Y128F with 3,3,3-Trifluoro-2,2- Dihydroxypropanoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mandelate Oxidase Mutant-Y128F with 3,3,3-Trifluoro-2,2- Dihydroxypropanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:23.2 occ:1.00 FAG A:9O3402 0.0 23.2 1.0 CAA A:9O3402 1.3 33.2 1.0 FAE A:9O3402 2.1 23.5 1.0 FAF A:9O3402 2.1 28.7 1.0 CAH A:9O3402 2.3 19.0 1.0 OAI A:9O3402 2.8 16.5 1.0 CAB A:9O3402 2.9 17.5 1.0 NH2 A:ARG163 3.1 13.7 1.0 OAD A:9O3402 3.3 15.7 1.0 CG A:MET160 3.4 21.9 0.5 OAJ A:9O3402 3.5 19.2 1.0 OAC A:9O3402 3.6 19.3 1.0 CG A:MET160 3.8 20.4 0.5 OE1 A:GLN256 3.9 13.0 1.0 CG1 A:VAL157 3.9 14.4 1.0 CB A:MET160 3.9 19.3 0.5 CB A:MET160 4.1 19.8 0.5 CZ A:ARG163 4.1 13.9 1.0 CA A:MET160 4.2 17.5 0.5 CA A:MET160 4.2 17.6 0.5 CE A:MET160 4.2 22.6 0.5 SD A:MET160 4.3 26.9 0.5 NE2 A:HIS252 4.3 11.7 1.0 NH1 A:ARG163 4.4 18.2 1.0 CG2 A:VAL157 4.4 11.8 1.0 SD A:MET160 4.5 23.5 0.5 CD A:GLN256 4.6 11.8 1.0 CZ A:PHE206 4.6 35.7 1.0 CZ A:PHE128 4.7 15.4 1.0 CE2 A:PHE206 4.7 45.1 1.0 CE1 A:HIS252 4.8 11.3 1.0 CB A:VAL157 4.9 12.7 1.0 O A:HOH693 4.9 28.4 1.0

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