Calcium in PDB 3q6d: Xaa-Pro Dipeptidase From Bacillus Anthracis.

All present enzymatic activity of Xaa-Pro Dipeptidase From Bacillus Anthracis.:
3.4.13.9;

The structure of Xaa-Pro Dipeptidase From Bacillus Anthracis., PDB code: 3q6d was solved by J.Osipiuk, M.Makowska-Grzyska, L.Papazisi, W.F.Anderson, A.Joachimiak, Center For Structural Genomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.90 / 1.97
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.502, 107.912, 252.850, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 24.7

The binding sites of Calcium atom in the Xaa-Pro Dipeptidase From Bacillus Anthracis. (pdb code 3q6d). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Xaa-Pro Dipeptidase From Bacillus Anthracis., PDB code: 3q6d:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Xaa-Pro Dipeptidase From Bacillus Anthracis.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Xaa-Pro Dipeptidase From Bacillus Anthracis. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca502 b:42.5 occ:0.70 O A:HOH601 2.3 29.4 1.0 OD1 A:ASP212 2.6 31.3 1.0 OD2 A:ASP223 2.7 37.1 1.0 OD2 A:ASP212 2.8 33.0 1.0 OE1 A:GLU330 2.9 31.2 1.0 OD1 A:ASP223 3.0 37.4 1.0 CG A:ASP212 3.1 30.4 1.0 OE1 A:GLU316 3.2 40.7 1.0 CG A:ASP223 3.2 30.0 1.0 OE2 A:GLU330 3.5 34.6 1.0 CD A:GLU330 3.5 32.8 1.0 OG1 A:THR225 3.9 28.1 1.0 CD A:GLU316 4.2 35.3 1.0 OE2 A:GLU316 4.5 37.4 1.0 CZ A:PHE181 4.5 21.7 1.0 CB A:ASP212 4.6 28.1 1.0 NE A:ARG328 4.7 26.9 1.0 CB A:ASP223 4.7 27.0 1.0 CG A:GLU330 4.9 28.1 1.0 CE2 A:PHE181 5.0 23.0 1.0 CE1 A:PHE181 5.0 26.7 1.0

Calcium binding site 2 out of 4 in the Xaa-Pro Dipeptidase From Bacillus Anthracis.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Xaa-Pro Dipeptidase From Bacillus Anthracis. within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca401 b:46.6 occ:0.70 O B:HOH547 2.4 29.9 1.0 OD1 B:ASP212 2.5 29.2 1.0 OD1 B:ASP223 2.7 34.1 1.0 OD2 B:ASP223 2.8 35.7 1.0 OD2 B:ASP212 2.8 35.8 1.0 OE1 B:GLU330 2.8 32.1 1.0 O B:HOH677 3.0 36.2 1.0 CG B:ASP212 3.1 27.3 1.0 CG B:ASP223 3.1 26.3 1.0 OE2 B:GLU330 3.3 29.4 1.0 OE1 B:GLU316 3.4 42.3 1.0 CD B:GLU330 3.4 29.8 1.0 O B:HOH676 3.6 44.2 1.0 OG1 B:THR225 3.9 23.9 1.0 CZ B:PHE181 4.2 22.6 1.0 CD B:GLU316 4.4 37.1 1.0 CB B:ASP223 4.6 25.3 1.0 O B:HOH693 4.6 42.3 1.0 CB B:ASP212 4.6 23.3 1.0 OE2 B:GLU316 4.7 38.5 1.0 CE1 B:PHE181 4.7 25.0 1.0 CE2 B:PHE181 4.8 23.3 1.0 NE B:ARG328 4.8 27.4 1.0 CG B:GLU330 4.9 24.3 1.0

Calcium binding site 3 out of 4 in the Xaa-Pro Dipeptidase From Bacillus Anthracis.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Xaa-Pro Dipeptidase From Bacillus Anthracis. within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca401 b:57.4 occ:1.00 O C:HOH586 2.4 30.3 1.0 O C:HOH532 2.5 25.5 1.0 OD2 C:ASP212 2.6 37.7 1.0 OD1 C:ASP212 2.7 37.8 1.0 OD1 C:ASP223 2.9 39.2 1.0 OE1 C:GLU330 2.9 43.9 1.0 OD2 C:ASP223 3.0 35.5 1.0 CG C:ASP212 3.0 36.5 1.0 CG C:ASP223 3.3 33.6 1.0 OE2 C:GLU330 3.4 40.9 1.0 OE1 C:GLU316 3.5 49.1 1.0 CD C:GLU330 3.5 36.0 1.0 OG1 C:THR225 3.9 29.7 1.0 CZ C:PHE181 4.3 33.4 1.0 CD C:GLU316 4.5 43.9 1.0 CB C:ASP212 4.6 33.1 1.0 O C:HOH519 4.6 39.2 1.0 NE C:ARG328 4.6 37.0 1.0 CE2 C:PHE181 4.7 32.2 1.0 CB C:ASP223 4.8 30.3 1.0 OE2 C:GLU316 4.8 47.1 1.0 NH2 C:ARG328 4.9 34.4 1.0 CG C:GLU330 5.0 34.2 1.0

Calcium binding site 4 out of 4 in the Xaa-Pro Dipeptidase From Bacillus Anthracis.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Xaa-Pro Dipeptidase From Bacillus Anthracis. within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca401 b:34.6 occ:0.60 O D:HOH506 2.3 25.0 1.0 O D:HOH619 2.4 39.8 1.0 OD1 D:ASP212 2.5 30.3 1.0 OD2 D:ASP212 2.6 28.6 1.0 OD1 D:ASP223 2.7 37.1 1.0 OE1 D:GLU330 2.8 32.4 1.0 CG D:ASP212 2.9 26.6 1.0 OD2 D:ASP223 3.0 39.6 1.0 CG D:ASP223 3.2 30.8 1.0 OE2 D:GLU330 3.5 32.6 1.0 CD D:GLU330 3.5 33.8 1.0 OE1 D:GLU316 3.6 47.4 1.0 OG1 D:THR225 3.9 23.4 1.0 CZ D:PHE181 4.2 26.3 1.0 CB D:ASP212 4.4 23.1 1.0 CD D:GLU316 4.4 39.3 1.0 NH1 D:ARG328 4.5 40.3 1.0 OE2 D:GLU316 4.5 40.9 1.0 CB D:ASP223 4.6 26.0 1.0 CE2 D:PHE181 4.7 24.8 1.0 CE1 D:PHE181 4.9 26.4 1.0 CG D:GLU330 5.0 27.8 1.0

J.Osipiuk, M.Makowska-Grzyska, L.Papazisi, W.F.Anderson, A.Joachimiak. Xaa-Pro Dipeptidase From Bacillus Anthracis. To Be Published.