Chlorine in PDB 5abh: 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: 5abh 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)	130.74 / 1.95
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.410, 161.310, 223.200, 90.00, 90.00, 90.00
R / Rfree (%)	21.17 / 25.221

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

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Structure of GH84 with Ligand (pdb code 5abh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of GH84 with Ligand, PDB code: 5abh:

Chlorine binding site 1 out of 1 in the Structure of GH84 with Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of GH84 with Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1716 b:69.8 occ:1.00 O A:HOH2249 2.8 47.2 1.0 O A:ASP442 2.9 37.4 1.0 N A:ALA446 3.0 43.1 1.0 CD A:PRO445 3.4 42.7 1.0 CB A:ALA446 3.4 42.3 1.0 C A:ILE443 3.4 39.4 1.0 O A:ILE443 3.5 40.8 1.0 CA A:ILE443 3.5 38.3 1.0 N A:PRO445 3.6 42.5 1.0 CB A:PRO445 3.6 44.4 1.0 CA A:ALA446 3.8 42.8 1.0 C A:ASP442 3.8 40.7 1.0 CG A:PRO445 3.8 44.3 1.0 C A:PRO445 3.8 43.9 1.0 CA A:PRO445 3.9 43.8 1.0 N A:GLN444 4.0 39.4 0.5 N A:GLN444 4.1 39.3 0.5 N A:ILE443 4.1 38.4 1.0 C A:GLN444 4.3 41.6 0.5 C A:GLN444 4.5 41.6 0.5 NH2 A:ARG449 4.7 48.7 1.0 O A:HOH2248 4.8 52.5 1.0 CB A:ILE443 4.8 37.3 1.0 CA A:GLN444 4.8 40.1 0.5 CA A:GLN444 4.9 40.1 0.5 O A:HOH2261 4.9 50.6 1.0 O A:PRO445 5.0 46.4 1.0 O A:MET441 5.0 38.7 0.5

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