Fluorine in PDB 6haa: Structure of A Covalent Complex of Endo-Xyloglucanase From Cellvibrio Japonicus After Reacting with Xxxg(2F)-Beta-Dnp

All present enzymatic activity of Structure of A Covalent Complex of Endo-Xyloglucanase From Cellvibrio Japonicus After Reacting with Xxxg(2F)-Beta-Dnp:
3.2.1.151;

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

Resolution Low / High (Å)	33.25 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.058, 97.206, 156.677, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 27.1

The binding sites of Fluorine atom in the Structure of A Covalent Complex of Endo-Xyloglucanase From Cellvibrio Japonicus After Reacting with Xxxg(2F)-Beta-Dnp (pdb code 6haa). 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 A Covalent Complex of Endo-Xyloglucanase From Cellvibrio Japonicus After Reacting with Xxxg(2F)-Beta-Dnp, PDB code: 6haa:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of A Covalent Complex of Endo-Xyloglucanase From Cellvibrio Japonicus After Reacting 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 A Covalent Complex of Endo-Xyloglucanase From Cellvibrio Japonicus After Reacting with Xxxg(2F)-Beta-Dnp within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:27.8 occ:1.00 F2 A:G2F1001 0.0 27.8 1.0 C2 A:G2F1001 1.4 26.2 1.0 C1 A:G2F1001 2.4 26.7 1.0 C3 A:G2F1001 2.4 26.1 1.0 O A:HOH1234 2.7 34.1 1.0 OE1 A:GLU390 2.7 25.4 1.0 O3 A:G2F1001 2.9 26.7 1.0 ND2 A:ASN254 3.1 22.2 1.0 NE2 A:HIS208 3.2 25.9 1.0 OD1 A:ASN254 3.3 25.4 1.0 CE1 A:HIS208 3.3 25.3 1.0 O A:HOH1133 3.3 29.0 1.0 CG A:ASN254 3.6 26.4 1.0 O5 A:G2F1001 3.6 28.6 1.0 CD A:GLU390 3.6 32.0 1.0 O A:HOH1280 3.7 39.3 1.0 C4 A:G2F1001 3.7 26.1 1.0 OE2 A:GLU390 4.1 31.7 1.0 C5 A:G2F1001 4.2 29.5 1.0 CD2 A:HIS208 4.4 25.9 1.0 ND1 A:HIS208 4.5 25.5 1.0 O A:HOH1127 4.5 34.1 1.0 CE1 A:HIS323 4.7 29.6 1.0 CG A:GLU390 4.8 30.9 1.0 O4 A:G2F1001 4.8 23.2 1.0 ND1 A:HIS323 4.8 30.3 1.0 CH2 A:TRP432 4.9 26.9 1.0 C5 A:XYS1005 5.0 25.8 1.0

Fluorine binding site 2 out of 2 in the Structure of A Covalent Complex of Endo-Xyloglucanase From Cellvibrio Japonicus After Reacting 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 A Covalent Complex of Endo-Xyloglucanase From Cellvibrio Japonicus After Reacting with Xxxg(2F)-Beta-Dnp within 5.0Å range: probe atom residue distance (Å) B Occ B:F1001 b:31.8 occ:1.00 F2 B:G2F1001 0.0 31.8 1.0 C2 B:G2F1001 1.4 27.8 1.0 C1 B:G2F1001 2.3 31.2 1.0 C3 B:G2F1001 2.4 26.4 1.0 OE1 B:GLU390 2.7 32.0 1.0 O B:HOH1169 2.7 34.1 1.0 O3 B:G2F1001 2.8 27.9 1.0 ND2 B:ASN254 3.1 25.5 1.0 NE2 B:HIS208 3.2 30.6 1.0 CE1 B:HIS208 3.3 33.1 1.0 O B:HOH1141 3.4 31.4 1.0 OD1 B:ASN254 3.4 27.2 1.0 O5 B:G2F1001 3.6 30.5 1.0 CD B:GLU390 3.7 34.1 1.0 CG B:ASN254 3.7 29.1 1.0 C4 B:G2F1001 3.7 31.1 1.0 O B:HOH1244 3.9 33.3 1.0 OE2 B:GLU390 4.1 31.9 1.0 C5 B:G2F1001 4.1 29.3 1.0 CD2 B:HIS208 4.4 30.2 1.0 O B:HOH1151 4.4 30.7 1.0 ND1 B:HIS208 4.5 30.8 1.0 CE1 B:HIS323 4.7 31.1 1.0 O4 B:G2F1001 4.9 28.6 1.0 C5 B:XYS1006 4.9 29.1 1.0 CG B:GLU390 4.9 38.9 1.0 ND1 B:HIS323 4.9 29.8 1.0 CH2 B:TRP432 4.9 32.6 1.0

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