Fluorine in PDB 3sco: Crystal Structure of Rice BGLU1 E386G Mutant Complexed with Alpha- Glucosyl Fluoride

All present enzymatic activity of Crystal Structure of Rice BGLU1 E386G Mutant Complexed with Alpha- Glucosyl Fluoride:
3.2.1.21;

The structure of Crystal Structure of Rice BGLU1 E386G Mutant Complexed with Alpha- Glucosyl Fluoride, PDB code: 3sco was solved by S.Pengthaisong, S.G.Withers, B.Kuaprasert, J.R.Ketudat Cairns, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.06 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.852, 100.806, 127.114, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20.7

The structure of Crystal Structure of Rice BGLU1 E386G Mutant Complexed with Alpha- Glucosyl Fluoride also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Rice BGLU1 E386G Mutant Complexed with Alpha- Glucosyl Fluoride (pdb code 3sco). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Rice BGLU1 E386G Mutant Complexed with Alpha- Glucosyl Fluoride, PDB code: 3sco:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Rice BGLU1 E386G Mutant Complexed with Alpha- Glucosyl Fluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Rice BGLU1 E386G Mutant Complexed with Alpha- Glucosyl Fluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:F477 b:15.3 occ:1.00 F1 A:GLF477 0.0 15.3 1.0 C1 A:GLF477 1.4 15.8 1.0 O5 A:GLF477 2.3 13.6 1.0 C2 A:GLF477 2.4 16.2 1.0 O2 A:GLF477 2.7 15.2 1.0 OH A:TYR315 2.8 14.9 1.0 C5 A:GLF477 2.9 13.7 1.0 C3 A:GLF477 3.0 15.6 1.0 O A:HOH529 3.1 35.7 1.0 C4 A:GLF477 3.5 13.4 1.0 ND2 A:ASN313 3.6 15.6 1.0 CZ A:TYR315 3.7 14.7 1.0 CE1 A:TYR315 3.8 15.0 1.0 CE3 A:TRP433 3.9 11.9 1.0 CD2 A:TRP433 3.9 10.2 1.0 CG A:ASN313 4.1 16.4 1.0 CG A:TRP433 4.1 10.1 1.0 C6 A:GLF477 4.2 12.4 1.0 OE2 A:GLU176 4.2 23.5 1.0 O3 A:GLF477 4.3 12.9 1.0 O2 A:GOL1007 4.4 40.5 1.0 CB A:TRP433 4.4 10.8 1.0 CZ3 A:TRP433 4.5 10.1 1.0 OE1 A:GLU176 4.5 27.8 1.0 CE2 A:TRP433 4.5 10.5 1.0 O4 A:GLF477 4.6 10.9 1.0 CD A:GLU176 4.6 23.0 1.0 OD1 A:ASN313 4.6 14.9 1.0 CB A:ASN313 4.7 15.2 1.0 CD1 A:TRP433 4.8 10.1 1.0 C1 A:GOL1007 4.9 41.8 1.0 O6 A:GLF477 5.0 13.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Rice BGLU1 E386G Mutant Complexed with Alpha- Glucosyl Fluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Rice BGLU1 E386G Mutant Complexed with Alpha- Glucosyl Fluoride within 5.0Å range: probe atom residue distance (Å) B Occ B:F1002 b:15.8 occ:1.00 F1 B:GLF1002 0.0 15.8 1.0 C1 B:GLF1002 1.4 15.1 1.0 O5 B:GLF1002 2.3 13.6 1.0 C2 B:GLF1002 2.4 15.2 1.0 O2 B:GLF1002 2.7 16.7 1.0 OH B:TYR315 2.8 15.3 1.0 C5 B:GLF1002 2.9 14.2 1.0 C3 B:GLF1002 3.0 13.8 1.0 O B:HOH604 3.0 32.3 1.0 ND2 B:ASN313 3.5 15.5 1.0 C4 B:GLF1002 3.6 13.2 1.0 CZ B:TYR315 3.7 14.6 1.0 CE1 B:TYR315 3.8 15.1 1.0 CE3 B:TRP433 3.9 11.9 1.0 CD2 B:TRP433 3.9 10.1 1.0 CG B:ASN313 4.1 16.4 1.0 CG B:TRP433 4.2 10.1 1.0 OE2 B:GLU176 4.2 23.1 1.0 C6 B:GLF1002 4.2 11.5 1.0 O3 B:GLF1002 4.2 13.7 1.0 CB B:TRP433 4.4 11.0 1.0 CZ3 B:TRP433 4.5 10.2 1.0 OE1 B:GLU176 4.5 28.0 1.0 CE2 B:TRP433 4.6 10.4 1.0 CD B:GLU176 4.6 23.1 1.0 OD1 B:ASN313 4.6 14.9 1.0 O2 B:GOL1008 4.6 38.6 1.0 O4 B:GLF1002 4.7 12.2 1.0 CB B:ASN313 4.7 15.3 1.0 CD1 B:TRP433 4.9 9.9 1.0 C1 B:GOL1008 4.9 39.8 1.0 CA B:GLY386 5.0 12.6 1.0

S.Pengthaisong, S.G.Withers, B.Kuaprasert, J.R.Ketudat Cairns. Structural Investigation of the Basis For Cellooligosaccharide Synthesis By Rice BGLU1 Glycosynthases To Be Published.