Calcium in PDB 4gtv: Engineered Rabggtase in Complex with Bms Analogue 13

All present enzymatic activity of Engineered Rabggtase in Complex with Bms Analogue 13:
2.5.1.60;

The structure of Engineered Rabggtase in Complex with Bms Analogue 13, PDB code: 4gtv 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 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.625, 90.741, 115.539, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 21.1

The structure of Engineered Rabggtase in Complex with Bms Analogue 13 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 13 (pdb code 4gtv). 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 13, PDB code: 4gtv:

Calcium binding site 1 out of 1 in the Engineered Rabggtase in Complex with Bms Analogue 13


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 13 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca402 b:28.8 occ:1.00 O B:HIS64 2.3 31.9 1.0 O B:MET66 2.3 30.6 1.0 O B:HOH551 2.4 35.4 1.0 O B:HOH501 2.5 41.0 1.0 O B:HOH660 2.5 42.4 1.0 C B:HIS64 3.4 31.5 1.0 C B:MET66 3.5 31.1 1.0 N B:MET66 4.1 31.3 1.0 C B:ARG65 4.2 31.7 1.0 CA B:HIS64 4.3 31.8 1.0 CA B:ASN67 4.4 31.4 0.7 N B:ARG65 4.4 31.3 1.0 CA B:ASN67 4.4 31.1 0.3 N B:ASN67 4.4 31.0 1.0 O B:HOH530 4.4 36.0 1.0 CA B:ARG65 4.5 31.7 1.0 CA B:MET66 4.5 30.8 1.0 O B:HOH527 4.6 38.9 1.0 O B:ARG65 4.6 31.4 1.0 N B:LYS68 4.6 30.4 1.0 OD1 B:ASN67 4.7 32.6 0.3 CB B:HIS64 4.9 32.8 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