Calcium in PDB 4gts: Engineered Rabggtase in Complex with Bms Analogue 16

All present enzymatic activity of Engineered Rabggtase in Complex with Bms Analogue 16:
2.5.1.60;

The structure of Engineered Rabggtase in Complex with Bms Analogue 16, PDB code: 4gts was solved by Z.Guo, E.A.Stigter, R.S.Bon, H.Waldmann, W.Blankenfeldt, R.S.Goody, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.99 / 2.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.636, 91.366, 114.093, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 24.8

The structure of Engineered Rabggtase in Complex with Bms Analogue 16 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Engineered Rabggtase in Complex with Bms Analogue 16 (pdb code 4gts). 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 Engineered Rabggtase in Complex with Bms Analogue 16, PDB code: 4gts:

Calcium binding site 1 out of 1 in the Engineered Rabggtase in Complex with Bms Analogue 16


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Engineered Rabggtase in Complex with Bms Analogue 16 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca402 b:63.2 occ:1.00 O B:HIS64 2.2 50.6 1.0 O B:MET66 2.5 45.1 1.0 C B:HIS64 3.4 49.1 1.0 C B:MET66 3.5 46.0 1.0 N B:MET66 3.9 47.0 1.0 CA B:HIS64 4.3 50.0 1.0 C B:ARG65 4.3 47.2 1.0 N B:ARG65 4.3 48.5 1.0 CA B:MET66 4.4 46.4 1.0 O B:HOH560 4.4 65.9 1.0 CA B:ARG65 4.4 48.2 1.0 N B:ASN67 4.4 46.7 1.0 CA B:ASN67 4.5 47.4 1.0 N B:LYS68 4.8 46.4 1.0 O B:LEU63 5.0 48.8 1.0 O B:ARG65 5.0 47.1 1.0

E.A.Stigter, Z.Guo, R.S.Bon, Y.W.Wu, A.Choidas, A.Wolf, S.Menninger, H.Waldmann, W.Blankenfeldt, R.S.Goody. Development of Selective, Potent Rabggtase Inhibitors J.Med.Chem. V. 55 8330 2012.
ISSN: ISSN 0022-2623
PubMed: 22963166
DOI: 10.1021/JM300624S