Fluorine in PDB 5abg: Structure of GH84 with Ligand

All present enzymatic activity of Structure of GH84 with Ligand:
3.2.1.169; 3.2.1.52;

The structure of Structure of GH84 with Ligand, PDB code: 5abg was solved by M.Bergeron-Brlek, J.Goodwin-Tindall, N.Cekic, V.Varghese, W.F.Zandberg, X.Shan, C.Roth, S.Chan, G.J.Davies, D.J.Vocadlo, R.Britton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.44 / 2.00
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.531, 161.184, 223.980, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 23.5

The structure of Structure of GH84 with Ligand also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Fluorine atom in the Structure of GH84 with Ligand (pdb code 5abg). 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 GH84 with Ligand, PDB code: 5abg:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of GH84 with Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of GH84 with Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1717 b:98.9 occ:1.00 F25 A:V0N1717 0.0 98.9 1.0 C22 A:V0N1717 1.3 92.7 1.0 C21 A:V0N1717 2.4 88.4 1.0 C23 A:V0N1717 2.4 84.4 1.0 H23 A:V0N1717 2.6 0.2 1.0 H21 A:V0N1717 2.6 0.1 1.0 C20 A:V0N1717 3.6 87.5 1.0 C24 A:V0N1717 3.6 80.1 1.0 C19 A:V0N1717 4.1 79.9 1.0 H20 A:V0N1717 4.5 1.0 1.0 H24 A:V0N1717 4.5 96.2 1.0 HH2 A:TRP286 4.9 85.0 1.0

Fluorine binding site 2 out of 2 in the Structure of GH84 with Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of GH84 with Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:F1718 b:98.7 occ:1.00 F25 B:V0N1718 0.0 98.7 1.0 C22 B:V0N1718 1.3 98.0 1.0 C21 B:V0N1718 2.4 95.9 1.0 C23 B:V0N1718 2.4 96.9 1.0 H21 B:V0N1718 2.6 0.1 1.0 H23 B:V0N1718 2.6 0.2 1.0 C20 B:V0N1718 3.6 92.5 1.0 C24 B:V0N1718 3.6 92.9 1.0 HH2 B:TRP286 3.7 0.3 1.0 C19 B:V0N1718 4.1 87.6 1.0 CH2 B:TRP286 4.3 86.9 1.0 HZ2 B:TRP286 4.4 0.5 1.0 H20 B:V0N1718 4.5 0.1 1.0 H24 B:V0N1718 4.5 0.5 1.0 CZ2 B:TRP286 4.6 86.2 1.0

M.Bergeron-Brlek, J.Goodwin-Tindall, N.Cekic, C.Roth, W.F.Zandberg, X.Shan, V.Varghese, S.Chan, G.J.Davies, D.J.Vocadlo, R.Britton. A Convenient Approach to Stereoisomeric Iminocyclitols: Generation of Potent Brain-Permeable Oga Inhibitors. Angew.Chem.Int.Ed.Engl. V. 54 15429 2015.
ISSN: ISSN 1433-7851
PubMed: 26545827
DOI: 10.1002/ANIE.201507985