Calcium in PDB 3c72: Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor

All present enzymatic activity of Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor:
2.5.1.60;

The structure of Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor, PDB code: 3c72 was solved by Z.Guo, Y.W.Wu, K.T.Tan, R.S.Bon, E.Guiu-Rozas, C.Delon, U.T.Nguyen, S.Wetzel, S.Arndt, R.S.Goody, W.Blankenfeldt, K.Alexandrov, H.Waldmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.88 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.192, 91.671, 115.439, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 25.6

The structure of Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor (pdb code 3c72). 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 A Peptidomimetic Inhibitor, PDB code: 3c72:

Calcium binding site 1 out of 1 in the Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor


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 A Peptidomimetic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca333 b:67.4 occ:1.00 O B:MET66 2.3 30.0 1.0 O B:HOH370 2.5 49.8 1.0 O B:HIS64 2.6 32.6 1.0 O B:HOH390 3.3 53.8 1.0 C B:MET66 3.4 31.2 1.0 C B:HIS64 3.6 33.0 1.0 CA B:ASN67 4.1 33.3 1.0 N B:MET66 4.1 30.6 1.0 N B:ASN67 4.2 32.2 1.0 C B:ARG65 4.3 31.1 1.0 N B:LYS68 4.4 32.0 1.0 CA B:HIS64 4.4 33.7 1.0 CA B:MET66 4.4 30.8 1.0 N B:ARG65 4.5 32.2 1.0 CA B:ARG65 4.6 31.7 1.0 O B:ARG65 4.8 29.9 1.0 C B:ASN67 4.8 32.5 1.0

Z.Guo, Y.W.Wu, K.T.Tan, R.S.Bon, E.Guiu-Rozas, C.Delon, T.U.Nguyen, S.Wetzel, S.Arndt, R.S.Goody, W.Blankenfeldt, K.Alexandrov, H.Waldmann. Development of Selective Rabggtase Inhibitors and Crystal Structure of A Rabggtase-Inhibitor Complex. Angew.Chem.Int.Ed.Engl. V. 47 3747 2008.
ISSN: ISSN 1433-7851
PubMed: 18399557
DOI: 10.1002/ANIE.200705795