Calcium in PDB 3q8e: Crystal Structure of Protective Antigen W346F (pH 8.5)

The structure of Crystal Structure of Protective Antigen W346F (pH 8.5), PDB code: 3q8e was solved by S.Lovell, K.P.Battaile, M.Rajapaksha, B.E.Janowiak, K.K.Andra, J.G.Bann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.29 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.372, 93.601, 117.205, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 24.8

The binding sites of Calcium atom in the Crystal Structure of Protective Antigen W346F (pH 8.5) (pdb code 3q8e). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Protective Antigen W346F (pH 8.5), PDB code: 3q8e:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Protective Antigen W346F (pH 8.5)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Protective Antigen W346F (pH 8.5) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca736 b:27.2 occ:1.00 OD2 A:ASP181 2.2 24.3 1.0 OE2 A:GLU188 2.3 34.4 1.0 O A:SER222 2.4 27.7 1.0 O A:LYS225 2.5 31.1 1.0 OD2 A:ASP179 2.5 31.6 1.0 OD2 A:ASP235 2.5 27.0 1.0 OE1 A:GLU188 2.9 30.0 1.0 CD A:GLU188 3.0 36.2 1.0 CG A:ASP181 3.4 33.7 1.0 CG A:ASP179 3.4 33.2 1.0 C A:LYS225 3.5 31.5 1.0 CG A:ASP235 3.5 33.1 1.0 C A:SER222 3.6 33.1 1.0 OG1 A:THR228 3.9 27.8 1.0 OD1 A:ASP179 3.9 35.5 1.0 CB A:ASP235 4.0 29.1 1.0 OD1 A:ASP181 4.1 28.8 1.0 O A:TRP226 4.1 25.6 1.0 CA A:CA737 4.1 29.8 1.0 N A:LYS225 4.3 29.8 1.0 CA A:PRO223 4.3 33.0 1.0 N A:TRP226 4.3 22.8 1.0 CA A:TRP226 4.3 21.7 1.0 C A:TRP226 4.4 28.3 1.0 N A:PRO223 4.4 34.9 1.0 CA A:LYS225 4.4 29.3 1.0 CG A:GLU188 4.5 27.7 1.0 CB A:ASP181 4.5 27.3 1.0 C A:PRO223 4.5 32.2 1.0 N A:SER222 4.5 31.2 1.0 OD1 A:ASP235 4.6 28.7 1.0 CB A:ASP179 4.6 31.1 1.0 CA A:SER222 4.6 29.2 1.0 OG A:SER221 4.7 25.5 1.0 CB A:SER221 4.7 33.5 1.0 N A:GLU224 4.8 29.6 1.0 O A:PRO223 4.9 32.8 1.0 CB A:LYS225 4.9 26.9 1.0 C A:SER221 5.0 32.1 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Protective Antigen W346F (pH 8.5)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Protective Antigen W346F (pH 8.5) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca737 b:29.8 occ:1.00 O A:ILE183 2.3 33.0 1.0 OE1 A:GLU188 2.4 30.0 1.0 OD1 A:ASP181 2.4 28.8 1.0 O A:HOH744 2.4 25.3 1.0 OD1 A:ASP179 2.5 35.5 1.0 OD1 A:ASP177 2.5 30.2 1.0 CG A:ASP181 3.2 33.7 1.0 CG A:ASP179 3.3 33.2 1.0 OD2 A:ASP179 3.4 31.6 1.0 OD2 A:ASP181 3.4 24.3 1.0 CD A:GLU188 3.5 36.2 1.0 C A:ILE183 3.5 35.7 1.0 CG A:ASP177 3.7 36.4 1.0 N A:ILE183 3.8 30.3 1.0 N A:ASP181 4.0 32.2 1.0 CA A:ILE183 4.1 28.9 1.0 CA A:CA736 4.1 27.2 1.0 CB A:ILE183 4.2 25.4 1.0 O A:PRO223 4.2 32.8 1.0 CG A:GLU188 4.2 27.7 1.0 OE2 A:GLU188 4.3 34.4 1.0 N A:GLY182 4.3 24.5 1.0 OD2 A:ASP177 4.4 31.8 1.0 CB A:ASP181 4.4 27.3 1.0 CA A:ASP177 4.4 41.2 1.0 N A:ASP179 4.5 39.7 1.0 N A:PRO184 4.6 28.1 1.0 OD1 A:ASP185 4.6 47.1 1.0 CA A:ASP181 4.6 30.0 1.0 CA A:PRO223 4.6 33.0 1.0 CB A:ASP177 4.6 37.6 1.0 CB A:ASP179 4.7 31.1 1.0 N A:ASN180 4.7 33.2 1.0 C A:ASP177 4.7 30.1 1.0 C A:PRO184 4.7 35.3 1.0 C A:GLY182 4.8 33.8 1.0 C A:PRO223 4.8 32.2 1.0 N A:ASP185 4.8 29.4 1.0 C A:ASP181 4.8 30.4 1.0 N A:ARG178 4.9 35.1 1.0 CA A:PRO184 4.9 37.1 1.0 O A:PRO184 4.9 37.9 1.0 CA A:ASP179 5.0 32.0 1.0 C A:ASP179 5.0 32.8 1.0

M.Rajapaksha, S.Lovell, B.E.Janowiak, K.K.Andra, K.P.Battaile, J.G.Bann. pH Effects on Binding Between the Anthrax Protective Antigen and the Host Cellular Receptor CMG2. Protein Sci. V. 21 1467 2012.
ISSN: ISSN 0961-8368
PubMed: 22855243
DOI: 10.1002/PRO.2136