Fluorine in PDB 6a36: Mandelate Oxidase Mutant-Y128F with the 3-Fluoropyruvic Acid Fmn Adduct

All present enzymatic activity of Mandelate Oxidase Mutant-Y128F with the 3-Fluoropyruvic Acid Fmn Adduct:
1.1.3.46;

The structure of Mandelate Oxidase Mutant-Y128F with the 3-Fluoropyruvic Acid Fmn Adduct, PDB code: 6a36 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 / 1.44
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	137.749, 137.749, 111.876, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 19.2

The binding sites of Fluorine atom in the Mandelate Oxidase Mutant-Y128F with the 3-Fluoropyruvic Acid Fmn Adduct (pdb code 6a36). 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 the 3-Fluoropyruvic Acid Fmn Adduct, PDB code: 6a36:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Mandelate Oxidase Mutant-Y128F with the 3-Fluoropyruvic Acid Fmn Adduct


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 the 3-Fluoropyruvic Acid Fmn Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:21.0 occ:0.50 FBK A:9P9401 0.0 21.0 0.5 CBJ A:9P9401 1.3 19.8 0.5 CBG A:9P9401 2.5 18.2 0.5 OBO A:9P9401 2.9 20.2 0.5 CBL A:9P9401 3.0 18.7 0.5 CBH A:9PF402 3.3 18.3 0.5 CG A:MET160 3.3 27.7 1.0 CB A:MET160 3.5 24.8 1.0 OBM A:9P9401 3.5 19.6 0.5 OBN A:9P9401 3.5 16.3 0.5 NH2 A:ARG163 3.6 18.9 1.0 FBI A:9PF402 3.7 19.2 0.5 CE A:MET160 3.7 33.0 1.0 CBF A:9P9401 3.8 16.1 0.5 CA A:MET160 3.8 21.4 1.0 CG1 A:VAL157 3.9 14.1 1.0 CZ A:PHE206 4.1 42.8 1.0 OE1 A:GLN256 4.2 14.0 1.0 SD A:MET160 4.2 32.5 1.0 CE2 A:PHE206 4.3 42.9 1.0 CBF A:9PF402 4.4 18.2 0.5 CZ A:ARG163 4.5 19.3 1.0 N A:MET160 4.6 19.5 1.0 NH1 A:ARG163 4.7 20.7 1.0 CBH A:9P9401 4.7 14.0 0.5 OBI A:9P9401 4.7 15.6 0.5 CG2 A:VAL157 4.9 13.2 1.0 OBG A:9PF402 4.9 19.2 0.5 CD A:GLN256 4.9 12.3 1.0 CE1 A:PHE206 5.0 40.7 1.0

Fluorine binding site 2 out of 2 in the Mandelate Oxidase Mutant-Y128F with the 3-Fluoropyruvic Acid Fmn Adduct


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 the 3-Fluoropyruvic Acid Fmn Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:19.2 occ:0.50 FBI A:9PF402 0.0 19.2 0.5 CBH A:9PF402 1.1 18.3 0.5 CBF A:9P9401 1.8 16.1 0.5 CBF A:9PF402 2.2 18.2 0.5 CBG A:9P9401 2.3 18.2 0.5 CBH A:9P9401 2.5 14.0 0.5 CA A:9PF402 2.5 15.1 0.5 CBJ A:9P9401 2.6 19.8 0.5 C A:9PF402 2.6 16.2 0.5 N A:9PF402 2.7 16.4 0.5 OBN A:9P9401 2.8 16.3 0.5 N A:9P9401 2.9 10.7 0.5 C A:9P9401 2.9 9.6 0.5 NE2 A:HIS252 2.9 12.4 1.0 O A:9PF402 2.9 17.7 0.5 CBL A:9P9401 2.9 18.7 0.5 CA A:9P9401 2.9 9.8 0.5 CE1 A:HIS252 3.2 12.2 1.0 CAH A:9P9401 3.3 8.9 0.5 NAS A:9PF402 3.3 16.1 0.5 CAX A:9PF402 3.3 14.7 0.5 O A:9P9401 3.3 9.3 0.5 CZ A:PHE128 3.4 14.5 1.0 OBG A:9PF402 3.4 19.2 0.5 OBI A:9P9401 3.5 15.6 0.5 NAM A:9P9401 3.5 8.9 0.5 OBO A:9P9401 3.6 20.2 0.5 FBK A:9P9401 3.7 21.0 0.5 NAK A:9P9401 3.7 8.7 0.5 CBA A:9PF402 3.8 15.8 0.5 NAU A:9PF402 3.8 15.1 0.5 CAL A:9P9401 3.8 9.0 0.5 CAT A:9PF402 3.8 15.8 0.5 CAE A:9P9401 4.0 9.7 0.5 CE2 A:PHE128 4.0 14.6 1.0 NAG A:9P9401 4.0 8.3 0.5 NAY A:9PF402 4.1 14.1 0.5 OBM A:9P9401 4.1 19.6 0.5 CD2 A:HIS252 4.2 11.9 1.0 CBB A:9PF402 4.3 14.8 0.5 CAD A:9P9401 4.4 8.9 0.5 CE1 A:PHE128 4.4 14.2 1.0 ND1 A:HIS252 4.5 11.6 1.0 CG2 A:VAL157 4.6 13.2 1.0 OAQ A:9P9401 4.8 9.2 0.5 CAZ A:9PF402 4.8 15.9 0.5 OAO A:9PF402 4.8 16.8 0.5 CAF A:9P9401 5.0 9.5 0.5

T.L.Li, K.H.Lin. The Crystal Structure of Mandelate Oxidase Mutant-Y128F with the 3-Fluoropyruvic Acid Fmn Adduct To Be Published.