Calcium in PDB 3qe5: Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus

The structure of Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus, PDB code: 3qe5 was solved by M.R.Larson, K.R.Rajashankar, P.J.Crowley, C.Kelly, T.J.Mitchell, L.J.Brady, C.Deivanayagam, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.50
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	108.495, 156.360, 213.648, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 24.4

The structure of Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Calcium atom in the Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus (pdb code 3qe5). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 6 binding sites of Calcium where determined in the Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus, PDB code: 3qe5:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6;

Calcium binding site 1 out of 6 in the Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1 b:35.3 occ:1.00 O A:TYR1156 2.4 30.9 1.0 OD1 A:ASN1155 2.5 33.0 1.0 OE1 A:GLN1192 2.6 29.3 1.0 OD2 A:ASP1189 2.6 35.0 1.0 OD1 A:ASP1189 2.7 33.0 1.0 OD1 A:ASP1191 2.7 36.4 1.0 O A:HOH145 2.8 44.6 1.0 CG A:ASP1189 3.0 33.1 1.0 C A:TYR1156 3.5 32.5 1.0 CG A:ASN1155 3.6 33.3 1.0 CD A:GLN1192 3.7 29.9 1.0 CG A:ASP1191 3.7 35.3 1.0 OD2 A:ASP1191 4.0 35.3 1.0 CB A:GLN1192 4.2 31.2 1.0 CA A:ILE1157 4.2 32.9 1.0 ND2 A:ASN1155 4.2 33.5 1.0 N A:ILE1157 4.2 32.9 1.0 O A:ASN1155 4.3 34.8 1.0 O A:HOH93 4.3 46.5 1.0 N A:GLN1192 4.3 30.7 1.0 CG A:GLN1192 4.3 29.6 1.0 C A:ASN1155 4.3 33.8 1.0 N A:LYS1158 4.4 35.1 1.0 CB A:ASP1189 4.4 31.4 1.0 N A:TYR1156 4.4 33.1 1.0 O A:HOH1500 4.5 21.2 1.0 CA A:TYR1156 4.5 33.3 1.0 O A:HOH128 4.6 33.3 1.0 CB A:ASN1155 4.7 32.5 1.0 NE2 A:GLN1192 4.7 31.4 1.0 O A:ASP1189 4.8 30.5 1.0 C A:ILE1157 4.8 34.7 1.0 CA A:GLN1192 4.8 31.1 1.0 C A:ASP1189 5.0 31.0 1.0

Calcium binding site 2 out of 6 in the Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca2 b:51.0 occ:1.00 O A:ALA1267 2.5 41.3 1.0 O A:TYR1213 2.6 39.2 1.0 OD2 A:ASP1212 2.6 34.1 1.0 OE2 A:GLU1215 2.6 54.8 1.0 O A:LYS1265 2.8 47.2 1.0 O A:HOH288 2.9 56.2 1.0 C A:TYR1213 3.5 39.8 1.0 CD A:GLU1215 3.6 54.0 1.0 C A:ALA1267 3.6 42.0 1.0 C A:LYS1265 3.7 45.3 1.0 N A:ALA1267 3.8 41.8 1.0 N A:TYR1213 3.8 38.3 1.0 CG A:ASP1212 3.8 37.2 1.0 OE1 A:GLU1215 3.9 56.1 1.0 C A:GLY1266 4.0 43.2 1.0 C A:ASP1212 4.1 38.3 1.0 CA A:ALA1267 4.2 41.5 1.0 CA A:TYR1213 4.3 38.4 1.0 O A:HOH196 4.3 38.3 1.0 CA A:GLY1266 4.4 44.7 1.0 CA A:ASP1212 4.4 37.3 1.0 N A:GLU1215 4.4 44.7 1.0 N A:GLY1266 4.4 45.0 1.0 N A:PRO1214 4.5 40.4 1.0 O A:GLY1266 4.6 43.5 1.0 N A:LYS1265 4.6 44.9 1.0 CA A:PRO1214 4.6 41.0 1.0 OD1 A:ASP1212 4.6 37.5 1.0 CA A:LYS1265 4.6 44.5 1.0 CB A:LYS1265 4.7 42.6 1.0 O A:ASP1212 4.7 40.9 1.0 CB A:ALA1267 4.7 41.5 1.0 N A:PHE1268 4.7 41.0 1.0 CB A:ASP1212 4.7 36.1 1.0 CG A:GLU1215 4.8 52.1 1.0 CB A:GLU1215 5.0 46.7 1.0 CA A:PHE1268 5.0 40.2 1.0

Calcium binding site 3 out of 6 in the Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca3 b:58.5 occ:0.50 O A:TYR1389 2.3 56.8 1.0 O A:LYS1434 2.7 61.8 1.0 OD1 A:ASP1388 2.7 59.2 1.0 O A:GLY1435 2.7 57.5 1.0 OE1 A:GLN1391 2.8 66.8 1.0 O A:HOH218 2.8 59.9 1.0 C A:GLY1435 3.4 57.4 1.0 CA A:GLY1435 3.4 58.5 1.0 C A:TYR1389 3.5 55.6 1.0 CD A:GLN1391 3.7 66.5 1.0 C A:LYS1434 3.7 62.2 1.0 CG A:ASP1388 3.9 57.8 1.0 N A:GLY1435 4.0 60.9 1.0 NE2 A:GLN1391 4.1 67.0 1.0 N A:TYR1389 4.1 54.0 1.0 C A:ASP1388 4.2 54.2 1.0 N A:GLN1391 4.2 55.9 1.0 CA A:ASP1390 4.4 55.6 1.0 N A:ASP1390 4.4 56.2 1.0 CA A:TYR1389 4.4 54.8 1.0 O A:ASP1388 4.4 55.2 1.0 N A:ALA1436 4.5 56.6 1.0 CA A:ASP1388 4.6 54.3 1.0 OD2 A:ASP1388 4.7 59.4 1.0 CG A:LYS1434 4.7 63.6 1.0 C A:ASP1390 4.8 55.6 1.0 CB A:ASP1388 4.9 55.6 1.0 CG A:GLN1391 4.9 64.3 1.0 CB A:GLN1391 4.9 60.0 1.0

Calcium binding site 4 out of 6 in the Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca4 b:44.9 occ:1.00 OD1 B:ASN1155 2.4 44.6 1.0 O B:TYR1156 2.5 41.5 1.0 OD1 B:ASP1191 2.6 47.9 1.0 OD2 B:ASP1189 2.6 33.5 1.0 OD1 B:ASP1189 2.6 38.9 1.0 OE1 B:GLN1192 2.6 43.3 1.0 O B:HOH300 2.8 48.0 1.0 CG B:ASP1189 2.9 35.6 1.0 CG B:ASN1155 3.4 44.4 1.0 CG B:ASP1191 3.6 44.4 1.0 C B:TYR1156 3.7 42.9 1.0 ND2 B:ASN1155 3.8 43.2 1.0 CD B:GLN1192 3.8 42.8 1.0 OD2 B:ASP1191 3.8 44.0 1.0 O B:HOH170 4.1 46.0 1.0 CB B:GLN1192 4.3 40.1 1.0 N B:GLN1192 4.4 39.7 1.0 CB B:ASP1189 4.4 35.3 1.0 CA B:ILE1157 4.4 41.1 1.0 N B:ILE1157 4.5 42.2 1.0 CG B:GLN1192 4.5 41.9 1.0 O B:ASN1155 4.5 45.2 1.0 C B:ASN1155 4.5 45.3 1.0 N B:TYR1156 4.6 45.3 1.0 N B:LYS1158 4.6 42.9 1.0 CA B:TYR1156 4.7 44.8 1.0 CB B:ASN1155 4.7 43.3 1.0 O B:HOH48 4.8 43.3 1.0 NE2 B:GLN1192 4.8 42.0 1.0 N B:ASP1191 4.9 38.8 1.0 CB B:ASP1191 4.9 40.5 1.0 CA B:GLN1192 5.0 40.4 1.0

Calcium binding site 5 out of 6 in the Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca5 b:39.1 occ:1.00 O B:LYS1265 2.6 48.3 1.0 OD2 B:ASP1212 2.6 39.8 1.0 OE1 B:GLU1215 2.6 51.2 1.0 O B:ALA1267 2.6 35.0 1.0 O B:HOH144 2.7 40.5 1.0 O B:TYR1213 2.7 37.6 1.0 CG B:ASP1212 3.5 39.0 1.0 CD B:GLU1215 3.6 50.5 1.0 C B:LYS1265 3.7 46.1 1.0 C B:TYR1213 3.7 38.1 1.0 C B:ALA1267 3.7 36.2 1.0 N B:ALA1267 3.8 39.7 1.0 OE2 B:GLU1215 3.9 53.3 1.0 C B:ASP1212 4.1 36.9 1.0 OD1 B:ASP1212 4.1 42.0 1.0 N B:TYR1213 4.2 37.2 1.0 C B:GLY1266 4.3 41.9 1.0 O B:ASP1212 4.3 37.8 1.0 CA B:ALA1267 4.3 37.3 1.0 N B:GLU1215 4.4 43.2 1.0 CA B:ASP1212 4.4 36.1 1.0 CA B:PRO1214 4.5 39.6 1.0 CA B:GLY1266 4.5 42.1 1.0 N B:PRO1214 4.5 39.3 1.0 CB B:ASP1212 4.5 37.5 1.0 N B:GLY1266 4.6 44.6 1.0 CA B:LYS1265 4.6 46.5 1.0 N B:LYS1265 4.6 45.3 1.0 CA B:TYR1213 4.6 36.6 1.0 CB B:LYS1265 4.6 49.8 1.0 O B:HOH234 4.7 45.6 1.0 N B:PHE1268 4.8 34.7 1.0 CB B:ALA1267 4.9 37.3 1.0 CG B:GLU1215 4.9 48.2 1.0 O B:GLY1266 4.9 44.4 1.0

Calcium binding site 6 out of 6 in the Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Complete Structure of Streptococcus Mutans Antigen I/II Carboxy- Terminus within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca6 b:41.1 occ:0.50 O B:TYR1389 2.4 35.9 1.0 OD2 B:ASP1388 2.6 50.5 1.0 O B:LYS1434 2.6 43.9 1.0 O B:GLY1435 2.6 38.3 1.0 O B:HOH60 2.8 49.7 1.0 OE1 B:GLN1391 2.9 52.9 1.0 C B:GLY1435 3.2 39.4 1.0 CA B:GLY1435 3.3 41.0 1.0 C B:TYR1389 3.5 38.4 1.0 C B:LYS1434 3.6 43.9 1.0 CG B:ASP1388 3.7 48.2 1.0 CD B:GLN1391 3.8 51.1 1.0 N B:TYR1389 3.8 39.2 1.0 N B:GLY1435 3.9 43.4 1.0 NE2 B:GLN1391 4.1 53.2 1.0 CA B:TYR1389 4.3 37.9 1.0 N B:ALA1436 4.3 40.5 1.0 OD1 B:ASP1388 4.3 52.8 1.0 C B:ASP1388 4.4 40.6 1.0 N B:ASP1390 4.5 39.0 1.0 CA B:ASP1390 4.5 40.2 1.0 N B:GLN1391 4.6 42.8 1.0 CA B:ASP1388 4.7 41.0 1.0 CD1 B:TYR1389 4.7 38.6 1.0 CB B:ASP1388 4.8 43.8 1.0 CA B:LYS1434 4.9 45.5 1.0 CG B:TYR1389 4.9 38.0 1.0 CG B:LYS1434 4.9 51.0 1.0 CA B:ALA1436 5.0 39.2 1.0

M.R.Larson, K.R.Rajashankar, P.J.Crowley, C.Kelly, T.J.Mitchell, L.J.Brady, C.Deivanayagam. Crystal Structure of the C-Terminal Region of Streptococcus Mutans Antigen I/II and Characterization of Salivary Agglutinin Adherence Domains. J.Biol.Chem. V. 286 21657 2011.
ISSN: ISSN 0021-9258
PubMed: 21505225
DOI: 10.1074/JBC.M111.231100