Fluorine in PDB 4ptw: Halothermothrix Orenii Beta-Glucosidase A, 2-Deoxy-2-Fluoro-Glucose Complex

All present enzymatic activity of Halothermothrix Orenii Beta-Glucosidase A, 2-Deoxy-2-Fluoro-Glucose Complex:
3.2.1.21;

The structure of Halothermothrix Orenii Beta-Glucosidase A, 2-Deoxy-2-Fluoro-Glucose Complex, PDB code: 4ptw was solved by N.Hassan, T.H.Nguyen, L.D.Kori, B.K.C.Patel, D.Haltrich, C.Divne, T.C.Tan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.78 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.983, 97.540, 109.616, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 23.5

The binding sites of Fluorine atom in the Halothermothrix Orenii Beta-Glucosidase A, 2-Deoxy-2-Fluoro-Glucose Complex (pdb code 4ptw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Halothermothrix Orenii Beta-Glucosidase A, 2-Deoxy-2-Fluoro-Glucose Complex, PDB code: 4ptw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Halothermothrix Orenii Beta-Glucosidase A, 2-Deoxy-2-Fluoro-Glucose Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Halothermothrix Orenii Beta-Glucosidase A, 2-Deoxy-2-Fluoro-Glucose Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:35.1 occ:1.00 F2 A:G2F501 0.0 35.1 1.0 C2 A:G2F501 1.3 34.0 1.0 C1 A:G2F501 2.3 33.2 1.0 C3 A:G2F501 2.4 23.0 1.0 OE2 A:GLU354 2.5 14.8 1.0 O3 A:G2F501 2.9 10.1 1.0 OE1 A:GLU354 2.9 19.0 1.0 ND2 A:ASN165 2.9 4.0 1.0 CD A:GLU354 3.0 22.2 1.0 NE2 A:HIS121 3.1 3.9 1.0 CE1 A:HIS121 3.2 6.4 1.0 O5 A:G2F501 3.5 33.4 1.0 OE2 A:GLU166 3.7 19.1 1.0 C4 A:G2F501 3.7 16.2 1.0 CD A:GLU166 3.7 17.2 1.0 CG A:ASN165 3.7 12.8 1.0 OD1 A:ASN165 3.7 11.5 1.0 OE1 A:GLU166 3.7 19.1 1.0 ND2 A:ASN294 4.0 10.4 1.0 C5 A:G2F501 4.1 28.3 1.0 CZ2 A:TRP122 4.2 4.0 1.0 CD2 A:HIS121 4.3 3.6 1.0 CG A:GLU166 4.4 11.7 1.0 CH2 A:TRP122 4.4 11.6 1.0 ND1 A:HIS121 4.4 6.0 1.0 O A:HOH1217 4.4 34.2 1.0 CG A:GLU354 4.6 17.3 1.0 O4 A:G2F501 4.8 9.3 1.0 CE2 A:TRP122 4.8 4.0 1.0 CZ3 A:TRP401 4.9 9.3 1.0 CG A:HIS121 5.0 3.7 1.0

Fluorine binding site 2 out of 2 in the Halothermothrix Orenii Beta-Glucosidase A, 2-Deoxy-2-Fluoro-Glucose Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Halothermothrix Orenii Beta-Glucosidase A, 2-Deoxy-2-Fluoro-Glucose Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:28.9 occ:1.00 F2 B:G2F501 0.0 28.9 1.0 C2 B:G2F501 1.3 30.1 1.0 C1 B:G2F501 2.4 34.4 1.0 C3 B:G2F501 2.4 19.5 1.0 OE2 B:GLU354 2.7 31.2 1.0 O3 B:G2F501 2.8 8.2 1.0 OE1 B:GLU354 2.8 30.3 1.0 ND2 B:ASN165 3.0 9.8 1.0 NE2 B:HIS121 3.1 8.7 1.0 CD B:GLU354 3.1 26.0 1.0 CE1 B:HIS121 3.1 4.5 1.0 O5 B:G2F501 3.5 33.5 1.0 C4 B:G2F501 3.6 13.6 1.0 OD1 B:ASN165 3.7 14.7 1.0 OE1 B:GLU166 3.7 24.2 1.0 CG B:ASN165 3.7 13.3 1.0 CD B:GLU166 3.7 17.2 1.0 OE2 B:GLU166 3.9 23.8 1.0 ND2 B:ASN294 3.9 10.8 1.0 C5 B:G2F501 4.1 20.9 1.0 CZ2 B:TRP122 4.3 12.8 1.0 CD2 B:HIS121 4.3 9.2 1.0 ND1 B:HIS121 4.3 8.4 1.0 CG B:GLU166 4.4 12.8 1.0 O B:HOH696 4.4 26.5 1.0 CH2 B:TRP122 4.6 8.8 1.0 CG B:GLU354 4.7 11.3 1.0 O4 B:G2F501 4.8 18.2 1.0 CE2 B:TRP122 4.9 9.5 1.0 CG B:HIS121 5.0 8.9 1.0

N.Hassan, T.H.Nguyen, M.Intanon, L.D.Kori, B.K.C.Patel, D.Haltrich, C.Divne, T.C.Tan. Biochemical and Structural Characterization of A Thermostable Beta-Glucosidase From Halothermothrix Orenii For Galacto-Oligosaccharide Synthesis. Appl.Microbiol.Biotechnol. 2014.
ISSN: ESSN 1432-0614
PubMed: 25173693
DOI: 10.1007/S00253-014-6015-X