Fluorine in PDB 3ahv: Semi-Active E176Q Mutant of Rice BGLU1 Covalent Complex with 2-Deoxy- 2-Fluoroglucoside

All present enzymatic activity of Semi-Active E176Q Mutant of Rice BGLU1 Covalent Complex with 2-Deoxy- 2-Fluoroglucoside:
3.2.1.21;

The structure of Semi-Active E176Q Mutant of Rice BGLU1 Covalent Complex with 2-Deoxy- 2-Fluoroglucoside, PDB code: 3ahv was solved by W.Chuenchor, S.Pengthaisong, R.C.Robinson, J.Yuvaniyama, J.Svasti, J.R.Ketudat Cairns, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.75 / 1.89
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.226, 100.387, 127.407, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 21.3

The structure of Semi-Active E176Q Mutant of Rice BGLU1 Covalent Complex with 2-Deoxy- 2-Fluoroglucoside also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Semi-Active E176Q Mutant of Rice BGLU1 Covalent Complex with 2-Deoxy- 2-Fluoroglucoside (pdb code 3ahv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Semi-Active E176Q Mutant of Rice BGLU1 Covalent Complex with 2-Deoxy- 2-Fluoroglucoside, PDB code: 3ahv:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Semi-Active E176Q Mutant of Rice BGLU1 Covalent Complex with 2-Deoxy- 2-Fluoroglucoside


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Semi-Active E176Q Mutant of Rice BGLU1 Covalent Complex with 2-Deoxy- 2-Fluoroglucoside within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:10.1 occ:1.00 F2 A:G2F1000 0.0 10.1 1.0 C2 A:G2F1000 1.4 9.2 1.0 C3 A:G2F1000 2.3 9.6 1.0 C1 A:G2F1000 2.3 9.6 1.0 OE2 A:GLU386 2.6 11.8 1.0 O3 A:G2F1000 2.7 8.2 1.0 O A:HOH709 2.8 24.7 1.0 ND2 A:ASN175 3.0 13.3 1.0 NE2 A:HIS130 3.1 11.4 1.0 CE1 A:HIS130 3.2 8.8 1.0 OD1 A:ASN175 3.5 15.4 1.0 CG A:ASN175 3.6 13.6 1.0 CD A:GLU386 3.6 14.4 1.0 O5 A:G2F1000 3.6 10.2 1.0 C4 A:G2F1000 3.7 9.2 1.0 NE2 A:GLN176 3.9 22.6 1.0 CD A:GLN176 4.1 16.6 1.0 OE1 A:GLU386 4.1 12.6 1.0 C5 A:G2F1000 4.1 9.6 1.0 ND2 A:ASN313 4.2 10.8 1.0 OH A:TYR131 4.2 15.9 1.0 OE1 A:GLN176 4.3 23.7 1.0 CD2 A:HIS130 4.4 8.4 1.0 O A:HOH625 4.4 19.7 1.0 ND1 A:HIS130 4.5 11.8 1.0 CZ3 A:TRP433 4.6 8.5 1.0 CG A:GLU386 4.7 12.6 1.0 CZ A:TYR131 4.7 16.0 1.0 CG A:GLN176 4.7 13.7 1.0 O4 A:G2F1000 4.8 9.4 1.0 CE3 A:TRP433 4.8 9.0 1.0 CE1 A:TYR131 4.8 15.5 1.0 CH2 A:TRP433 4.8 10.8 1.0

Fluorine binding site 2 out of 2 in the Semi-Active E176Q Mutant of Rice BGLU1 Covalent Complex with 2-Deoxy- 2-Fluoroglucoside


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Semi-Active E176Q Mutant of Rice BGLU1 Covalent Complex with 2-Deoxy- 2-Fluoroglucoside within 5.0Å range: probe atom residue distance (Å) B Occ B:F1000 b:10.6 occ:1.00 F2 B:G2F1000 0.0 10.6 1.0 C2 B:G2F1000 1.4 9.6 1.0 C1 B:G2F1000 2.3 8.6 1.0 C3 B:G2F1000 2.3 9.2 1.0 OE2 B:GLU386 2.6 12.1 1.0 O3 B:G2F1000 2.8 9.3 1.0 O B:HOH690 2.8 23.7 1.0 ND2 B:ASN175 3.0 13.0 1.0 NE2 B:HIS130 3.1 11.5 1.0 CE1 B:HIS130 3.2 8.7 1.0 OD1 B:ASN175 3.5 15.4 1.0 CG B:ASN175 3.6 13.8 1.0 O5 B:G2F1000 3.6 10.7 1.0 CD B:GLU386 3.6 13.8 1.0 C4 B:G2F1000 3.7 8.4 1.0 NE2 B:GLN176 3.9 23.0 1.0 CD B:GLN176 4.0 16.4 1.0 C5 B:G2F1000 4.1 10.7 1.0 OE1 B:GLU386 4.1 12.7 1.0 ND2 B:ASN313 4.2 10.2 1.0 OH B:TYR131 4.2 16.1 1.0 OE1 B:GLN176 4.3 23.2 1.0 CD2 B:HIS130 4.4 8.6 1.0 ND1 B:HIS130 4.5 12.3 1.0 CZ3 B:TRP433 4.6 7.9 1.0 O B:HOH656 4.6 20.2 1.0 CG B:GLN176 4.7 13.4 1.0 CZ B:TYR131 4.7 15.7 1.0 CG B:GLU386 4.7 13.2 1.0 O4 B:G2F1000 4.8 10.8 1.0 CE3 B:TRP433 4.8 9.4 1.0 CE1 B:TYR131 4.9 15.7 1.0 CH2 B:TRP433 4.9 10.8 1.0

W.Chuenchor, S.Pengthaisong, R.C.Robinson, J.Yuvaniyama, J.Svasti, J.R.Ketudat Cairns. The Structural Basis of Oligosaccharide Binding By Rice BGLU1 Beta-Glucosidase J.Struct.Biol. V. 173 169 2011.
ISSN: ISSN 1047-8477
PubMed: 20884352
DOI: 10.1016/J.JSB.2010.09.021