Fluorine in PDB 3scs: Crystal Structure of Rice BGLU1 E386S Mutant Complexed with Alpha- Glucosyl Fluoride

All present enzymatic activity of Crystal Structure of Rice BGLU1 E386S Mutant Complexed with Alpha- Glucosyl Fluoride:
3.2.1.21;

The structure of Crystal Structure of Rice BGLU1 E386S Mutant Complexed with Alpha- Glucosyl Fluoride, PDB code: 3scs 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)	25.30 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.128, 100.860, 127.004, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 20.5

The structure of Crystal Structure of Rice BGLU1 E386S 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 E386S Mutant Complexed with Alpha- Glucosyl Fluoride (pdb code 3scs). 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 E386S Mutant Complexed with Alpha- Glucosyl Fluoride, PDB code: 3scs:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Rice BGLU1 E386S 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 E386S Mutant Complexed with Alpha- Glucosyl Fluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:F477 b:8.5 occ:1.00 F1 A:GLF477 0.0 8.5 1.0 C1 A:GLF477 1.4 7.3 1.0 O5 A:GLF477 2.3 6.0 1.0 C2 A:GLF477 2.4 6.2 1.0 O2 A:GLF477 2.7 5.8 1.0 OH A:TYR315 2.8 3.4 1.0 O A:HOH685 2.8 10.7 1.0 C5 A:GLF477 2.9 6.1 1.0 C3 A:GLF477 3.0 5.5 1.0 OG A:SER386 3.3 5.9 1.0 CB A:SER386 3.4 5.4 1.0 C4 A:GLF477 3.6 5.6 1.0 ND2 A:ASN313 3.7 5.8 1.0 CZ A:TYR315 3.7 5.0 1.0 CE1 A:TYR315 3.7 5.3 1.0 OE2 A:GLU176 4.0 9.7 1.0 CD2 A:TRP433 4.0 3.6 1.0 CE3 A:TRP433 4.1 3.3 1.0 CG A:ASN313 4.2 6.6 1.0 CG A:TRP433 4.2 3.4 1.0 C6 A:GLF477 4.2 5.1 1.0 O3 A:GLF477 4.3 4.7 1.0 CB A:TRP433 4.4 4.0 1.0 O1 A:GOL1007 4.5 27.2 1.0 CB A:ASN313 4.6 6.9 1.0 CE2 A:TRP433 4.7 3.7 1.0 CD A:GLU176 4.7 11.6 1.0 CZ3 A:TRP433 4.7 2.3 1.0 OD1 A:ASN313 4.7 6.7 1.0 O4 A:GLF477 4.7 4.2 1.0 OE1 A:GLU176 4.8 17.1 1.0 CD1 A:TRP433 4.8 3.6 1.0 CA A:SER386 4.9 5.2 1.0 O2 A:GOL1007 4.9 32.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Rice BGLU1 E386S 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 E386S Mutant Complexed with Alpha- Glucosyl Fluoride within 5.0Å range: probe atom residue distance (Å) B Occ B:F1002 b:9.7 occ:1.00 F1 B:GLF1002 0.0 9.7 1.0 C1 B:GLF1002 1.4 6.1 1.0 O5 B:GLF1002 2.3 5.8 1.0 C2 B:GLF1002 2.4 5.7 1.0 O2 B:GLF1002 2.7 5.1 1.0 O B:HOH637 2.9 9.7 1.0 C5 B:GLF1002 2.9 7.1 1.0 OH B:TYR315 2.9 3.6 1.0 C3 B:GLF1002 3.0 5.1 1.0 OG B:SER386 3.3 6.1 1.0 CB B:SER386 3.5 5.3 1.0 C4 B:GLF1002 3.6 4.7 1.0 ND2 B:ASN313 3.7 5.0 1.0 CE1 B:TYR315 3.7 5.1 1.0 CZ B:TYR315 3.8 5.0 1.0 OE2 B:GLU176 4.0 9.4 1.0 CE3 B:TRP433 4.1 3.3 1.0 CD2 B:TRP433 4.1 3.4 1.0 CG B:ASN313 4.2 6.6 1.0 C6 B:GLF1002 4.2 4.9 1.0 CG B:TRP433 4.3 3.5 1.0 O3 B:GLF1002 4.3 3.7 1.0 CB B:TRP433 4.5 4.3 1.0 O2 B:GOL1008 4.5 32.1 1.0 CB B:ASN313 4.6 6.5 1.0 CD B:GLU176 4.7 11.4 1.0 O4 B:GLF1002 4.7 5.1 1.0 CZ3 B:TRP433 4.7 2.0 1.0 CE2 B:TRP433 4.7 3.7 1.0 OE1 B:GLU176 4.8 17.2 1.0 OD1 B:ASN313 4.8 6.9 1.0 CD1 B:TRP433 4.9 3.8 1.0 CA B:SER386 5.0 5.1 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.