Fluorine in PDB 5zzt: The Crystal Structure of Mandelate Oxidase with 3,3-Difluoro-2- Hydroxy-3-Phenylpropionic Acid

All present enzymatic activity of The Crystal Structure of Mandelate Oxidase with 3,3-Difluoro-2- Hydroxy-3-Phenylpropionic Acid:
1.1.3.46;

The structure of The Crystal Structure of Mandelate Oxidase with 3,3-Difluoro-2- Hydroxy-3-Phenylpropionic Acid, PDB code: 5zzt 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)	29.32 / 1.35
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	137.738, 137.738, 111.788, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 19

The binding sites of Fluorine atom in the The Crystal Structure of Mandelate Oxidase with 3,3-Difluoro-2- Hydroxy-3-Phenylpropionic Acid (pdb code 5zzt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Crystal Structure of Mandelate Oxidase with 3,3-Difluoro-2- Hydroxy-3-Phenylpropionic Acid, PDB code: 5zzt:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Crystal Structure of Mandelate Oxidase with 3,3-Difluoro-2- Hydroxy-3-Phenylpropionic 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 with 3,3-Difluoro-2- Hydroxy-3-Phenylpropionic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:20.0 occ:1.00 FAK A:9NL402 0.0 20.0 1.0 CAG A:9NL402 1.4 17.4 1.0 FAL A:9NL402 2.2 19.1 1.0 CAE A:9NL402 2.3 22.8 1.0 CAH A:9NL402 2.3 16.2 1.0 CAD A:9NL402 2.7 28.3 1.0 OAJ A:9NL402 2.8 14.5 1.0 CAI A:9NL402 2.8 16.3 1.0 NH2 A:ARG163 3.3 13.1 0.5 OAN A:9NL402 3.3 13.8 1.0 NH2 A:ARG163 3.3 14.1 0.5 OAM A:9NL402 3.5 16.0 1.0 CAF A:9NL402 3.6 23.9 1.0 CG A:MET160 3.7 21.0 0.4 CZ A:ARG163 3.9 13.8 0.5 OH A:TYR128 4.0 13.6 1.0 NH1 A:ARG163 4.0 14.8 0.5 CAC A:9NL402 4.0 35.5 1.0 CG A:MET160 4.1 21.6 0.6 CB A:MET160 4.2 21.7 0.4 CZ A:ARG163 4.2 13.3 0.5 CB A:MET160 4.3 21.6 0.6 SD A:MET160 4.3 29.1 0.4 OE1 A:GLN256 4.4 13.8 1.0 CG1 A:VAL157 4.4 13.3 1.0 NE2 A:HIS252 4.4 10.6 1.0 NH1 A:ARG163 4.5 13.5 0.5 CA A:MET160 4.7 18.8 0.4 CA A:MET160 4.7 18.6 0.6 CZ A:TYR128 4.7 12.5 1.0 CAA A:9NL402 4.7 29.7 1.0 SD A:MET160 4.9 31.9 0.6 CAB A:9NL402 4.9 29.4 1.0 NE A:ARG163 4.9 18.8 0.5 CG2 A:VAL157 5.0 12.7 1.0 CE1 A:HIS252 5.0 10.4 1.0

Fluorine binding site 2 out of 2 in the The Crystal Structure of Mandelate Oxidase with 3,3-Difluoro-2- Hydroxy-3-Phenylpropionic 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 with 3,3-Difluoro-2- Hydroxy-3-Phenylpropionic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:19.1 occ:1.00 FAL A:9NL402 0.0 19.1 1.0 CAG A:9NL402 1.3 17.4 1.0 FAK A:9NL402 2.2 20.0 1.0 CAH A:9NL402 2.3 16.2 1.0 CAE A:9NL402 2.3 22.8 1.0 OAJ A:9NL402 2.7 14.5 1.0 CAF A:9NL402 2.8 23.9 1.0 OH A:TYR128 3.2 13.6 1.0 CE2 A:TYR128 3.2 13.6 1.0 CZ A:TYR128 3.4 12.5 1.0 CAD A:9NL402 3.5 28.3 1.0 CAI A:9NL402 3.6 16.3 1.0 CD1 A:LEU108 4.0 18.8 1.0 O4 A:FMN401 4.1 13.5 1.0 CAA A:9NL402 4.2 29.7 1.0 CD2 A:TYR128 4.2 12.8 1.0 OAM A:9NL402 4.3 16.0 1.0 C4 A:FMN401 4.5 13.7 1.0 OAN A:9NL402 4.5 13.8 1.0 CG A:MET160 4.5 21.0 0.4 CE1 A:TYR128 4.6 12.6 1.0 CAC A:9NL402 4.6 35.5 1.0 SD A:MET160 4.7 29.1 0.4 C4A A:FMN401 4.8 11.2 1.0 CG1 A:VAL157 4.9 13.3 1.0 CAB A:9NL402 4.9 29.4 1.0 N5 A:FMN401 4.9 12.2 1.0 N3 A:FMN401 5.0 12.3 1.0

T.L.Li, K.H.Lin. The Crystal Structure of Mandelate Oxidase with 3,3-Difluoro-2-Hydroxy-3-Phenylpropionic Acid To Be Published.