Fluorine in PDB 4moj: Pyranose 2-Oxidase H450G/V546C Double Mutant with 2-Fluorinated Glucose

All present enzymatic activity of Pyranose 2-Oxidase H450G/V546C Double Mutant with 2-Fluorinated Glucose:
1.1.3.10;

The structure of Pyranose 2-Oxidase H450G/V546C Double Mutant with 2-Fluorinated Glucose, PDB code: 4moj was solved by T.C.Tan, O.Spadiut, R.Gandini, D.Haltrich, C.Divne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	100.079, 102.520, 137.339, 90.00, 90.92, 90.00
R / Rfree (%)	17.2 / 22.2

The binding sites of Fluorine atom in the Pyranose 2-Oxidase H450G/V546C Double Mutant with 2-Fluorinated Glucose (pdb code 4moj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Pyranose 2-Oxidase H450G/V546C Double Mutant with 2-Fluorinated Glucose, PDB code: 4moj:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Pyranose 2-Oxidase H450G/V546C Double Mutant with 2-Fluorinated Glucose


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pyranose 2-Oxidase H450G/V546C Double Mutant with 2-Fluorinated Glucose within 5.0Å range: probe atom residue distance (Å) B Occ A:F802 b:27.4 occ:1.00 F2 A:G2F802 0.0 27.4 1.0 C2 A:G2F802 1.4 24.9 1.0 C3 A:G2F802 2.3 24.5 1.0 C1 A:G2F802 2.5 27.4 1.0 O1 A:G2F802 2.7 29.8 1.0 O3 A:G2F802 2.8 27.5 1.0 NE2 A:GLN448 2.9 19.2 1.0 O4 A:FDA801 3.0 19.7 1.0 CB A:THR169 3.2 22.9 1.0 ND2 A:ASN593 3.3 18.6 1.0 CG2 A:THR169 3.3 21.2 1.0 OG1 A:THR169 3.5 23.2 1.0 OE1 A:GLN448 3.5 20.6 1.0 C4 A:FDA801 3.6 19.8 1.0 CD A:GLN448 3.6 20.9 1.0 N5 A:FDA801 3.8 19.9 1.0 C4 A:G2F802 3.8 27.8 1.0 O5 A:G2F802 3.8 29.3 1.0 C4X A:FDA801 4.1 20.8 1.0 CB A:ALA171 4.2 16.9 1.0 C5 A:G2F802 4.3 28.1 1.0 OD2 A:ASP452 4.5 24.9 1.0 CA A:THR169 4.6 21.3 1.0 O A:HOH927 4.6 23.9 1.0 N3 A:FDA801 4.6 19.7 1.0 CG A:ASN593 4.7 18.2 1.0 C5X A:FDA801 4.8 18.7 1.0 O4 A:G2F802 4.8 28.6 1.0 CZ A:PHE474 4.9 19.1 1.0 N A:THR169 5.0 22.3 1.0

Fluorine binding site 2 out of 4 in the Pyranose 2-Oxidase H450G/V546C Double Mutant with 2-Fluorinated Glucose


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pyranose 2-Oxidase H450G/V546C Double Mutant with 2-Fluorinated Glucose within 5.0Å range: probe atom residue distance (Å) B Occ B:F703 b:24.8 occ:1.00 F2 B:G2F703 0.0 24.8 1.0 C2 B:G2F703 1.3 25.6 1.0 C3 B:G2F703 2.4 27.5 1.0 C1 B:G2F703 2.4 25.4 1.0 O1 B:G2F703 2.8 32.9 1.0 NE2 B:GLN448 2.9 21.9 1.0 O3 B:G2F703 2.9 27.5 1.0 O4 B:FDA702 3.1 21.6 1.0 CB B:THR169 3.2 19.1 1.0 CG2 B:THR169 3.4 21.0 1.0 OG1 B:THR169 3.4 19.3 1.0 ND2 B:ASN593 3.4 19.5 1.0 CD B:GLN448 3.7 21.3 1.0 O5 B:G2F703 3.7 25.1 1.0 OE1 B:GLN448 3.7 21.6 1.0 C4 B:G2F703 3.7 24.6 1.0 C4 B:FDA702 3.8 19.5 1.0 N5 B:FDA702 3.8 14.9 1.0 CB B:ALA171 4.1 15.0 1.0 C5 B:G2F703 4.2 25.6 1.0 C4X B:FDA702 4.2 16.9 1.0 OD2 B:ASP452 4.4 26.6 1.0 CA B:THR169 4.6 18.9 1.0 O B:HOH822 4.6 19.8 1.0 CG B:ASN593 4.7 19.1 1.0 CZ B:PHE474 4.7 21.3 1.0 O4 B:G2F703 4.8 24.2 1.0 N3 B:FDA702 4.8 18.8 1.0 C5X B:FDA702 4.9 16.2 1.0

Fluorine binding site 3 out of 4 in the Pyranose 2-Oxidase H450G/V546C Double Mutant with 2-Fluorinated Glucose


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pyranose 2-Oxidase H450G/V546C Double Mutant with 2-Fluorinated Glucose within 5.0Å range: probe atom residue distance (Å) B Occ C:F802 b:39.8 occ:1.00 F2 C:G2F802 0.0 39.8 1.0 C2 C:G2F802 1.4 37.1 1.0 C3 C:G2F802 2.3 37.7 1.0 C1 C:G2F802 2.5 39.2 1.0 O3 C:G2F802 2.7 31.0 1.0 O1 C:G2F802 2.7 43.3 1.0 NE2 C:GLN448 3.1 24.8 1.0 O4 C:FDA801 3.2 26.3 1.0 ND2 C:ASN593 3.2 28.2 1.0 CB C:THR169 3.3 29.9 1.0 OG1 C:THR169 3.5 30.0 1.0 CG2 C:THR169 3.5 28.1 1.0 OE1 C:GLN448 3.5 26.9 1.0 C4 C:FDA801 3.6 30.2 1.0 CD C:GLN448 3.7 28.5 1.0 N5 C:FDA801 3.7 27.6 1.0 C4 C:G2F802 3.7 37.6 1.0 O5 C:G2F802 3.8 40.8 1.0 C4X C:FDA801 4.0 27.4 1.0 CB C:ALA171 4.1 25.4 1.0 C5 C:G2F802 4.3 39.8 1.0 OD2 C:ASP452 4.4 36.5 1.0 CG C:ASN593 4.6 29.5 1.0 N3 C:FDA801 4.6 29.0 1.0 O4 C:G2F802 4.6 40.2 1.0 O C:HOH941 4.7 28.9 1.0 CA C:THR169 4.7 29.1 1.0 C5X C:FDA801 4.8 26.4 1.0 CZ C:PHE474 4.8 30.8 1.0

Fluorine binding site 4 out of 4 in the Pyranose 2-Oxidase H450G/V546C Double Mutant with 2-Fluorinated Glucose


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Pyranose 2-Oxidase H450G/V546C Double Mutant with 2-Fluorinated Glucose within 5.0Å range: probe atom residue distance (Å) B Occ D:F802 b:30.9 occ:1.00 F2 D:G2F802 0.0 30.9 1.0 C2 D:G2F802 1.4 30.8 1.0 C1 D:G2F802 2.3 31.1 1.0 C3 D:G2F802 2.4 28.9 1.0 O1 D:G2F802 2.5 34.9 1.0 NE2 D:GLN448 2.9 25.5 1.0 O3 D:G2F802 3.0 30.9 1.0 CB D:THR169 3.1 25.0 1.0 OG1 D:THR169 3.2 25.9 1.0 O4 D:FDA801 3.2 21.9 1.0 CG2 D:THR169 3.3 24.3 1.0 ND2 D:ASN593 3.6 19.8 1.0 O5 D:G2F802 3.6 31.5 1.0 C4 D:FDA801 3.7 19.4 1.0 OE1 D:GLN448 3.7 22.6 1.0 CD D:GLN448 3.7 23.8 1.0 C4 D:G2F802 3.8 30.1 1.0 N5 D:FDA801 3.9 21.1 1.0 C5 D:G2F802 4.2 31.6 1.0 C4X D:FDA801 4.2 20.0 1.0 CB D:ALA171 4.3 21.7 1.0 OD2 D:ASP452 4.3 30.7 1.0 O D:HOH948 4.5 23.4 1.0 CA D:THR169 4.5 23.8 1.0 N3 D:FDA801 4.8 20.7 1.0 C5X D:FDA801 4.8 20.3 1.0 CZ D:PHE474 4.8 22.9 1.0 O4 D:G2F802 4.8 31.6 1.0 CG D:ASN593 4.9 22.0 1.0 N D:THR169 5.0 24.1 1.0

T.C.Tan, O.Spadiut, R.Gandini, D.Haltrich, C.Divne. Structural Basis For Binding of Fluorinated Glucose and Galactose to Trametes Multicolor Pyranose 2-Oxidase Variants with Improved Galactose Conversion. Plos One V. 9 86736 2014.
ISSN: ESSN 1932-6203
PubMed: 24466218
DOI: 10.1371/JOURNAL.PONE.0086736