Fluorine in PDB 6ha9: Structure of An Endo-Xyloglucanase From Cellvibrio Japonicus Complexed with Xxxg(2F)-Beta-Dnp

All present enzymatic activity of Structure of An Endo-Xyloglucanase From Cellvibrio Japonicus Complexed with Xxxg(2F)-Beta-Dnp:
3.2.1.151;

The structure of Structure of An Endo-Xyloglucanase From Cellvibrio Japonicus Complexed with Xxxg(2F)-Beta-Dnp, PDB code: 6ha9 was solved by W.A.Offen, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	79.19 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.476, 97.809, 158.121, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 28.7

The binding sites of Fluorine atom in the Structure of An Endo-Xyloglucanase From Cellvibrio Japonicus Complexed with Xxxg(2F)-Beta-Dnp (pdb code 6ha9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of An Endo-Xyloglucanase From Cellvibrio Japonicus Complexed with Xxxg(2F)-Beta-Dnp, PDB code: 6ha9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of An Endo-Xyloglucanase From Cellvibrio Japonicus Complexed with Xxxg(2F)-Beta-Dnp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of An Endo-Xyloglucanase From Cellvibrio Japonicus Complexed with Xxxg(2F)-Beta-Dnp within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:38.1 occ:1.00 F A:NFG502 0.0 38.1 1.0 C2 A:NFG502 1.4 37.3 1.0 C3 A:NFG502 2.4 37.7 1.0 C1 A:NFG502 2.4 38.5 1.0 O3 A:NFG502 2.9 37.5 1.0 O1 A:NFG502 2.9 41.2 1.0 C4 A:NFG502 3.6 36.3 1.0 O5 A:NFG502 3.7 36.7 1.0 C16 B:1PE513 4.0 46.8 0.5 CD1 A:LEU332 4.0 34.4 1.0 C11 A:NFG502 4.0 37.9 1.0 C5 A:NFG502 4.1 36.0 1.0 O11 A:NFG502 4.3 42.6 1.0 CE1 A:TYR328 4.3 39.6 1.0 C26 B:1PE513 4.4 46.3 0.7 CD1 A:TYR328 4.6 42.5 1.0 OH7 B:1PE513 4.8 49.2 0.5 C16 A:NFG502 4.8 36.9 1.0 O4 A:NFG502 4.8 34.2 1.0 N1 A:NFG502 4.9 43.2 1.0 C12 A:NFG502 4.9 36.8 1.0 OH6 B:1PE513 4.9 53.7 0.7 O A:HOH649 5.0 42.6 1.0

Fluorine binding site 2 out of 2 in the Structure of An Endo-Xyloglucanase From Cellvibrio Japonicus Complexed with Xxxg(2F)-Beta-Dnp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of An Endo-Xyloglucanase From Cellvibrio Japonicus Complexed with Xxxg(2F)-Beta-Dnp within 5.0Å range: probe atom residue distance (Å) B Occ B:F505 b:41.7 occ:1.00 F B:NFG505 0.0 41.7 1.0 C2 B:NFG505 1.4 32.9 1.0 C3 B:NFG505 2.4 34.8 1.0 C1 B:NFG505 2.4 37.9 1.0 O1 B:NFG505 2.8 35.1 1.0 O3 B:NFG505 3.0 32.6 1.0 C4 B:NFG505 3.7 31.0 1.0 O5 B:NFG505 3.7 33.9 1.0 C11 B:NFG505 3.9 36.7 1.0 CE2 B:TYR328 4.0 40.9 1.0 C5 B:NFG505 4.2 33.9 1.0 CD1 B:LEU332 4.2 33.0 1.0 O11 B:NFG505 4.2 39.7 1.0 CD2 B:TYR328 4.3 36.6 1.0 N1 B:NFG505 4.6 42.5 1.0 C12 B:NFG505 4.7 42.7 1.0 C16 B:NFG505 4.8 41.4 1.0 O4 B:NFG505 4.8 33.4 1.0 O B:HOH622 4.9 21.2 0.5 O B:HOH601 4.9 32.2 0.5

N.Jain, M.A.Attia, W.A.Offen, G.J.Davies, H.Brumer. Synthesis and Application of A Highly Branched, Mechanism-Based 2-Deoxy-2-Fluoro-Oligosaccharide Inhibitor of Endo-Xyloglucanases. Org. Biomol. Chem. V. 16 8732 2018.
ISSN: ESSN 1477-0539
PubMed: 30387796
DOI: 10.1039/C8OB02250J