Calcium 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:

Fluorine

(F)

2 atoms

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

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


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of GH84 with Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1716 b:50.2 occ:1.00 O B:HOH2013 2.4 41.0 1.0 O B:GLU32 2.4 50.3 1.0 OE1 B:GLU61 2.4 50.5 1.0 O B:HOH2008 2.4 52.1 1.0 O B:HOH2007 2.5 57.4 1.0 OD2 B:ASP64 2.5 53.8 1.0 OD1 B:ASP64 2.6 53.0 1.0 CG B:ASP64 2.9 54.1 1.0 HB2 B:GLU61 3.3 60.7 1.0 C B:GLU32 3.5 53.3 1.0 HA B:ALA33 3.6 64.2 1.0 CD B:GLU61 3.6 49.2 1.0 H B:GLU61 3.6 53.4 1.0 HB3 B:GLU32 3.9 88.1 1.0 CB B:GLU61 4.1 50.6 1.0 CA B:ALA33 4.3 53.5 1.0 N B:ALA33 4.3 54.7 1.0 CG B:GLU61 4.3 48.7 1.0 HA B:GLU32 4.3 76.6 1.0 HG2 B:GLU61 4.4 58.4 1.0 CA B:GLU32 4.4 63.9 1.0 N B:GLU61 4.4 44.5 1.0 CB B:ASP64 4.4 56.8 1.0 HG2 B:GLU97 4.5 68.0 1.0 OE2 B:GLU61 4.6 45.7 1.0 CB B:GLU32 4.6 73.4 1.0 C B:ALA33 4.7 51.5 1.0 HB3 B:ASP64 4.7 68.2 1.0 HB3 B:GLU61 4.8 60.7 1.0 H B:ASN34 4.9 65.1 1.0 CA B:GLU61 4.9 47.5 1.0 HB2 B:ASP64 4.9 68.2 1.0 HA2 B:GLY60 4.9 52.3 1.0 N B:ASN34 5.0 54.2 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