Fluorine in PDB 4mor: Pyranose 2-Oxidase H450G/V546C Double Mutant with 3-Fluorinated Galactose

All present enzymatic activity of Pyranose 2-Oxidase H450G/V546C Double Mutant with 3-Fluorinated Galactose:
1.1.3.10;

The structure of Pyranose 2-Oxidase H450G/V546C Double Mutant with 3-Fluorinated Galactose, PDB code: 4mor 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)	49.33 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	100.242, 102.469, 137.840, 90.00, 91.09, 90.00
R / Rfree (%)	15.6 / 19.8

The binding sites of Fluorine atom in the Pyranose 2-Oxidase H450G/V546C Double Mutant with 3-Fluorinated Galactose (pdb code 4mor). 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 3-Fluorinated Galactose, PDB code: 4mor:
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 3-Fluorinated Galactose


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 3-Fluorinated Galactose within 5.0Å range: probe atom residue distance (Å) B Occ A:F802 b:20.0 occ:1.00 F3 A:2H5802 0.0 20.0 1.0 C3 A:2H5802 1.4 19.0 1.0 C2 A:2H5802 2.3 16.5 1.0 C4 A:2H5802 2.4 17.2 1.0 O4 A:2H5802 2.7 19.1 1.0 O2 A:2H5802 2.8 18.6 1.0 NE2 A:GLN448 2.8 19.0 1.0 ND2 A:ASN593 3.3 16.2 1.0 O4 A:FDA801 3.5 16.6 1.0 CB A:THR169 3.5 17.5 1.0 CG2 A:THR169 3.5 18.0 1.0 CD A:GLN448 3.6 20.3 1.0 OE1 A:GLN448 3.6 17.1 1.0 C1 A:2H5802 3.7 18.7 1.0 OG1 A:THR169 3.7 21.2 1.0 C5 A:2H5802 3.8 19.5 1.0 C4 A:FDA801 4.0 14.3 1.0 O5 A:2H5802 4.0 17.4 1.0 N5 A:FDA801 4.1 13.9 1.0 OD2 A:ASP452 4.2 20.2 1.0 C4X A:FDA801 4.5 14.2 1.0 CB A:ALA171 4.5 16.6 1.0 O A:HOH988 4.5 22.4 1.0 CZ A:PHE474 4.5 18.0 1.0 CG A:ASN593 4.7 16.6 1.0 O1 A:2H5802 4.7 19.3 1.0 C6 A:2H5802 4.9 18.3 1.0 CA A:THR169 5.0 16.1 1.0 N3 A:FDA801 5.0 14.4 1.0 CG A:GLN448 5.0 17.9 1.0

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


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 3-Fluorinated Galactose within 5.0Å range: probe atom residue distance (Å) B Occ B:F802 b:18.9 occ:1.00 F3 B:2H5802 0.0 18.9 1.0 C3 B:2H5802 1.4 17.7 1.0 C4 B:2H5802 2.4 17.9 1.0 C2 B:2H5802 2.4 16.4 1.0 O4 B:2H5802 2.7 19.2 1.0 O2 B:2H5802 2.8 15.4 1.0 NE2 B:GLN448 2.8 18.9 1.0 ND2 B:ASN593 3.3 15.1 1.0 O4 B:FDA801 3.5 14.7 1.0 CB B:THR169 3.5 16.2 1.0 CG2 B:THR169 3.6 18.5 1.0 CD B:GLN448 3.6 17.5 1.0 OE1 B:GLN448 3.6 17.1 1.0 OG1 B:THR169 3.6 20.0 1.0 C1 B:2H5802 3.7 17.3 1.0 C5 B:2H5802 3.8 17.5 1.0 C4 B:FDA801 4.0 13.2 1.0 N5 B:FDA801 4.0 12.6 1.0 O5 B:2H5802 4.1 18.4 1.0 OD2 B:ASP452 4.2 20.9 1.0 CB B:ALA171 4.4 14.0 1.0 C4X B:FDA801 4.4 12.0 1.0 O B:HOH978 4.5 20.9 1.0 CZ B:PHE474 4.6 15.9 1.0 CG B:ASN593 4.6 14.9 1.0 O1 B:2H5802 4.8 18.2 1.0 CA B:THR169 4.9 15.6 1.0 N3 B:FDA801 4.9 12.5 1.0 C6 B:2H5802 4.9 19.2 1.0

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


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 3-Fluorinated Galactose within 5.0Å range: probe atom residue distance (Å) B Occ C:F802 b:23.4 occ:1.00 F3 C:2H5802 0.0 23.4 1.0 C3 C:2H5802 1.4 23.4 1.0 C2 C:2H5802 2.3 23.8 1.0 C4 C:2H5802 2.3 23.1 1.0 O2 C:2H5802 2.7 22.8 1.0 O4 C:2H5802 2.8 24.4 1.0 NE2 C:GLN448 2.9 24.3 1.0 ND2 C:ASN593 3.3 20.6 1.0 O4 C:FDA801 3.5 23.3 1.0 C1 C:2H5802 3.6 24.6 1.0 CB C:THR169 3.6 23.2 1.0 OE1 C:GLN448 3.6 24.6 1.0 CD C:GLN448 3.6 23.3 1.0 CG2 C:THR169 3.6 24.5 1.0 C5 C:2H5802 3.7 24.2 1.0 OG1 C:THR169 3.7 25.0 1.0 O5 C:2H5802 4.0 24.5 1.0 N5 C:FDA801 4.1 18.8 1.0 C4 C:FDA801 4.1 20.5 1.0 OD2 C:ASP452 4.2 26.1 1.0 C4X C:FDA801 4.5 18.6 1.0 O C:HOH1058 4.5 27.1 1.0 CZ C:PHE474 4.5 18.0 1.0 CB C:ALA171 4.5 22.9 1.0 CG C:ASN593 4.6 22.2 1.0 O1 C:2H5802 4.7 22.7 1.0 C6 C:2H5802 4.9 22.9 1.0 N3 C:FDA801 5.0 18.6 1.0 CA C:THR169 5.0 21.7 1.0

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


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 3-Fluorinated Galactose within 5.0Å range: probe atom residue distance (Å) B Occ D:F802 b:21.6 occ:1.00 F3 D:2H5802 0.0 21.6 1.0 C3 D:2H5802 1.4 20.9 1.0 C4 D:2H5802 2.3 21.8 1.0 C2 D:2H5802 2.4 19.9 1.0 O4 D:2H5802 2.7 23.6 1.0 NE2 D:GLN448 2.8 21.9 1.0 O2 D:2H5802 2.8 19.4 1.0 ND2 D:ASN593 3.4 19.9 1.0 O4 D:FDA801 3.4 18.6 1.0 CB D:THR169 3.5 22.8 1.0 CG2 D:THR169 3.5 24.4 1.0 CD D:GLN448 3.6 22.8 1.0 OE1 D:GLN448 3.6 19.8 1.0 C1 D:2H5802 3.7 19.9 1.0 OG1 D:THR169 3.7 23.2 1.0 C5 D:2H5802 3.7 20.0 1.0 C4 D:FDA801 4.0 19.9 1.0 N5 D:FDA801 4.0 18.0 1.0 O5 D:2H5802 4.1 20.8 1.0 OD2 D:ASP452 4.2 21.8 1.0 C4X D:FDA801 4.4 19.5 1.0 O D:HOH1002 4.4 25.1 1.0 CB D:ALA171 4.4 18.0 1.0 CZ D:PHE474 4.6 16.6 1.0 CG D:ASN593 4.7 19.4 1.0 O1 D:2H5802 4.8 21.0 1.0 CA D:THR169 4.9 21.3 1.0 C6 D:2H5802 4.9 21.0 1.0 N3 D:FDA801 4.9 17.2 1.0 C5X D:FDA801 5.0 14.1 1.0 CG D:GLN448 5.0 21.1 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