Calcium in PDB 4mr0: Crystal Structure of Pfba, A Surface Adhesin of Streptococcus Pneumoniae

The structure of Crystal Structure of Pfba, A Surface Adhesin of Streptococcus Pneumoniae, PDB code: 4mr0 was solved by K.Ponnuraj, D.S.J.Beulin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	60.590, 126.080, 63.480, 90.00, 99.60, 90.00
R / Rfree (%)	20.4 / 22.2

The structure of Crystal Structure of Pfba, A Surface Adhesin of Streptococcus Pneumoniae also contains other interesting chemical elements:

Manganese	(Mn)	8 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Calcium atom in the Crystal Structure of Pfba, A Surface Adhesin of Streptococcus Pneumoniae (pdb code 4mr0). 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 Pfba, A Surface Adhesin of Streptococcus Pneumoniae, PDB code: 4mr0:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Pfba, A Surface Adhesin of Streptococcus Pneumoniae


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 Pfba, A Surface Adhesin of Streptococcus Pneumoniae within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca702 b:62.4 occ:1.00 OD1 A:ASN399 3.0 17.3 1.0 OD1 A:ASP422 3.1 19.6 1.0 O A:HOH1086 3.1 31.6 1.0 O A:ASP422 3.4 15.4 1.0 CG A:ASP422 3.6 21.1 1.0 CG A:LYS401 3.7 15.5 1.0 CA A:ASN399 3.9 13.6 1.0 OD2 A:ASP422 3.9 21.1 1.0 CB A:LEU424 3.9 13.2 1.0 CE A:LYS401 3.9 19.6 1.0 O A:ILE400 3.9 13.7 1.0 C A:ASP422 4.0 15.8 1.0 N A:LEU424 4.0 13.8 1.0 O A:HOH817 4.1 17.4 1.0 CG A:ASN399 4.1 16.6 1.0 N A:ILE400 4.1 11.6 1.0 C A:ASN399 4.1 13.4 1.0 C A:VAL423 4.2 14.1 1.0 O A:HOH1043 4.2 40.2 1.0 CA A:VAL423 4.3 14.0 1.0 C A:ILE400 4.4 12.9 1.0 N A:VAL423 4.4 15.3 1.0 CD A:LYS401 4.5 18.4 1.0 O A:HOH958 4.5 26.2 1.0 CB A:ASN399 4.5 15.0 1.0 CA A:LEU424 4.6 13.2 1.0 CB A:ASP422 4.7 15.5 1.0 O A:VAL423 4.8 14.9 1.0 O A:ASN399 4.8 12.3 1.0 CA A:ASP422 4.8 15.6 1.0 N A:LYS401 4.9 12.0 1.0 N A:ASN399 4.9 14.4 1.0 CA A:ILE400 4.9 13.4 1.0 CB A:LYS401 5.0 12.6 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Pfba, A Surface Adhesin of Streptococcus Pneumoniae


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 Pfba, A Surface Adhesin of Streptococcus Pneumoniae within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca702 b:53.8 occ:1.00 OG1 B:THR366 2.9 15.0 1.0 O B:HOH1025 2.9 41.4 1.0 O B:ASN399 3.0 14.7 1.0 O B:VAL365 3.3 14.0 1.0 C B:ASN364 3.4 12.8 1.0 N B:VAL365 3.4 12.0 1.0 CA B:ASN364 3.5 14.6 1.0 C B:VAL365 3.5 13.3 1.0 CD B:LYS401 3.7 19.3 1.0 C1 B:BME701 3.8 41.4 1.0 ND2 B:ASN399 3.8 22.6 1.0 CG B:LYS401 3.8 16.6 1.0 CG B:ASN399 3.9 20.1 1.0 O B:ASN364 4.0 14.7 1.0 OD1 B:ASN399 4.0 24.0 1.0 C B:ASN399 4.0 15.7 1.0 N B:THR366 4.0 12.8 1.0 CA B:VAL365 4.1 13.2 1.0 CB B:LYS401 4.1 13.6 1.0 CE B:LYS401 4.1 21.8 1.0 N B:LYS401 4.1 14.2 1.0 CB B:THR366 4.1 12.9 1.0 O B:HOH836 4.1 29.9 1.0 CB B:ASN364 4.2 17.5 1.0 CA B:THR366 4.4 12.4 1.0 C2 B:BME701 4.5 40.1 1.0 NZ B:LYS401 4.5 25.1 1.0 O B:HOH1023 4.7 39.1 1.0 N B:ASN364 4.7 16.3 1.0 CB B:ASN399 4.7 17.6 1.0 C B:ILE400 4.7 14.5 1.0 CA B:ILE400 4.7 14.9 1.0 CA B:LYS401 4.8 14.6 1.0 N B:ILE400 4.8 14.3 1.0 O1 B:BME701 4.9 40.9 1.0 CA B:ASN399 5.0 16.0 1.0

D.S.J.Beulin, M.Yamaguchi, S.Kawabata, K.Ponnuraj. Crystal Structure of Pfba, A Surface Adhesin of Streptococcus Pneumoniae, Provides Hints Into Its Interaction with Fibronectin Int.J.Biol.Macromol. V. 64C 168 2013.
ISSN: ISSN 0141-8130
PubMed: 24321492
DOI: 10.1016/J.IJBIOMAC.2013.11.035