Calcium in PDB 5ij2: Srpa Adhesin in Complex with Sialyllactosamine

The structure of Srpa Adhesin in Complex with Sialyllactosamine, PDB code: 5ij2 was solved by T.M.Iverson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.56 / 1.68
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	174.522, 46.769, 64.761, 90.00, 102.72, 90.00
R / Rfree (%)	18.2 / 20.7

The binding sites of Calcium atom in the Srpa Adhesin in Complex with Sialyllactosamine (pdb code 5ij2). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 7 binding sites of Calcium where determined in the Srpa Adhesin in Complex with Sialyllactosamine, PDB code: 5ij2:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7;

Calcium binding site 1 out of 7 in the Srpa Adhesin in Complex with Sialyllactosamine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Srpa Adhesin in Complex with Sialyllactosamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca504 b:19.0 occ:1.00 O B:HOH632 2.3 38.0 1.0 OE1 A:GLU400 2.4 19.3 1.0 O A:HOH844 2.5 28.5 1.0 OE1 B:GLU400 2.5 19.1 1.0 O A:HOH792 2.5 18.2 1.0 OE2 A:GLU400 2.5 20.1 1.0 OE2 B:GLU400 2.5 18.2 1.0 O B:HOH688 2.6 18.5 1.0 CD A:GLU400 2.8 21.8 1.0 CD B:GLU400 2.9 20.6 1.0 NH1 B:ARG415 4.1 18.2 1.0 NH1 A:ARG415 4.3 17.0 1.0 O B:HOH757 4.3 16.3 1.0 CG A:GLU400 4.3 19.7 1.0 O B:HOH696 4.3 17.8 1.0 CG B:GLU400 4.4 18.1 1.0 NH2 B:ARG415 4.4 15.3 1.0 O A:HOH855 4.4 20.4 1.0 NH2 A:ARG415 4.5 16.5 1.0 CZ B:ARG415 4.5 15.8 1.0 O A:ILE416 4.7 19.4 1.0 CZ A:ARG415 4.7 15.5 1.0 O B:ILE416 4.7 16.5 1.0 O A:HOH1005 4.7 43.6 1.0 O A:HOH807 4.8 25.0 1.0 O B:HOH867 4.8 28.9 1.0 O B:HOH703 4.9 19.8 1.0

Calcium binding site 2 out of 7 in the Srpa Adhesin in Complex with Sialyllactosamine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Srpa Adhesin in Complex with Sialyllactosamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca505 b:15.0 occ:1.00 OD1 A:ASP282 2.3 20.6 1.0 O A:THR255 2.3 15.1 1.0 OD2 A:ASP353 2.3 16.3 1.0 OD2 A:ASP281 2.4 15.9 1.0 OD2 A:ASP253 2.4 17.2 1.0 OD1 A:ASP253 2.5 15.4 1.0 OD1 A:ASP281 2.5 14.5 1.0 CG A:ASP253 2.8 17.2 1.0 CG A:ASP281 2.8 14.2 1.0 CG A:ASP353 3.4 11.5 1.0 CG A:ASP282 3.4 19.5 1.0 C A:THR255 3.5 13.2 1.0 CB A:ASP353 3.8 14.1 1.0 OD2 A:ASP282 4.0 23.6 1.0 ND2 A:ASN357 4.2 14.8 1.0 N A:ASP282 4.2 14.3 1.0 O A:HOH812 4.2 25.3 1.0 N A:THR255 4.2 15.8 1.0 CA A:THR255 4.2 15.8 1.0 N A:SER283 4.3 15.7 1.0 O A:HOH836 4.3 25.7 1.0 CB A:ASP281 4.3 15.8 1.0 CB A:ASP253 4.3 17.6 1.0 CB A:THR255 4.3 13.6 1.0 N A:PRO256 4.4 14.6 1.0 C A:PRO256 4.5 13.2 1.0 OG A:SER283 4.5 16.2 1.0 CA A:PRO256 4.5 12.9 1.0 OD1 A:ASP353 4.5 14.2 1.0 CB A:SER283 4.6 17.9 1.0 CB A:ASP282 4.7 16.4 1.0 O A:PRO256 4.7 14.3 1.0 CA A:ASP282 4.8 19.9 1.0 N A:PRO257 4.9 14.1 1.0 C A:ASP281 4.9 15.1 1.0 CA A:ASP281 4.9 14.7 1.0 CB A:ASN357 5.0 13.7 1.0 O A:HOH893 5.0 33.6 1.0 CG A:ASN357 5.0 19.4 1.0

Calcium binding site 3 out of 7 in the Srpa Adhesin in Complex with Sialyllactosamine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Srpa Adhesin in Complex with Sialyllactosamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca506 b:30.9 occ:1.00 O A:THR372 1.9 35.3 1.0 OD2 A:ASP434 2.2 39.8 1.0 O A:ACT509 2.3 62.8 1.0 O A:TYR375 2.4 30.6 1.0 OD1 A:ASP434 2.4 46.0 1.0 OXT A:ACT509 2.5 41.7 1.0 OG1 A:THR372 2.5 32.7 1.0 CG A:ASP434 2.6 19.0 1.0 C A:THR372 2.6 23.5 1.0 O A:HOH714 2.6 40.9 1.0 O A:HOH794 2.8 32.7 1.0 C A:ACT509 2.8 45.4 1.0 CA A:THR372 3.2 30.5 1.0 CB A:THR372 3.4 32.7 1.0 C A:TYR375 3.6 29.5 1.0 N A:ASP373 3.8 42.3 1.0 CB A:ASP434 4.2 22.6 1.0 CG2 A:THR372 4.2 33.1 1.0 CH3 A:ACT509 4.3 41.7 1.0 O A:HOH751 4.4 36.0 1.0 N A:TYR375 4.5 32.3 1.0 N A:ASN376 4.5 31.1 1.0 OH A:TYR428 4.5 26.3 1.0 CA A:ASN376 4.5 34.5 1.0 CA A:ASP373 4.5 24.0 1.0 CA A:TYR375 4.5 29.5 1.0 CD A:PRO377 4.6 31.9 1.0 N A:THR372 4.6 25.1 1.0 CE2 A:TYR428 4.7 22.7 1.0 ND2 A:ASN376 4.7 50.4 1.0 O A:THR433 4.8 28.6 1.0 C A:ASP373 4.9 25.9 1.0 CG A:ASN376 4.9 54.2 1.0 CB A:TYR375 5.0 23.3 1.0 CZ A:TYR428 5.0 26.2 1.0

Calcium binding site 4 out of 7 in the Srpa Adhesin in Complex with Sialyllactosamine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Srpa Adhesin in Complex with Sialyllactosamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca501 b:20.8 occ:1.00 O B:THR255 2.3 21.3 1.0 OD1 B:ASP282 2.3 24.2 1.0 OD2 B:ASP353 2.3 19.6 1.0 OD2 B:ASP253 2.4 22.3 1.0 OD1 B:ASP253 2.4 24.2 1.0 OD2 B:ASP281 2.4 25.4 1.0 OD1 B:ASP281 2.5 20.0 1.0 CG B:ASP253 2.7 21.7 1.0 CG B:ASP281 2.8 20.4 1.0 CG B:ASP353 3.4 20.2 1.0 C B:THR255 3.5 18.7 1.0 CG B:ASP282 3.5 31.7 1.0 CB B:ASP353 3.9 18.6 1.0 OD2 B:ASP282 4.0 33.1 1.0 ND2 B:ASN357 4.2 21.6 1.0 N B:THR255 4.2 21.0 1.0 N B:ASP282 4.2 20.2 1.0 CA B:THR255 4.2 20.3 1.0 CB B:ASP253 4.3 26.6 1.0 N B:SER283 4.3 24.8 1.0 CB B:ASP281 4.3 20.3 1.0 O B:HOH773 4.3 24.6 1.0 CB B:THR255 4.4 30.7 1.0 N B:PRO256 4.4 20.7 1.0 O B:HOH669 4.5 32.4 1.0 OD1 B:ASP353 4.5 17.5 1.0 C B:PRO256 4.5 21.4 1.0 CB B:SER283 4.5 22.3 1.0 CA B:PRO256 4.5 21.2 1.0 OG B:SER283 4.6 20.8 1.0 CB B:ASP282 4.7 21.9 1.0 O B:PRO256 4.7 21.4 1.0 CA B:ASP282 4.8 22.0 1.0 N B:PRO257 4.9 21.5 1.0 CB B:ASN357 4.9 21.5 1.0 C B:ASP281 5.0 15.9 1.0 CG2 B:THR255 5.0 27.6 1.0 CA B:ASP281 5.0 18.4 1.0 C B:ASP282 5.0 30.5 1.0 CG B:ASN357 5.0 20.6 1.0

Calcium binding site 5 out of 7 in the Srpa Adhesin in Complex with Sialyllactosamine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Srpa Adhesin in Complex with Sialyllactosamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca502 b:40.8 occ:1.00 O B:HOH681 2.3 28.5 1.0 O B:HOH772 2.4 43.7 1.0 OXT B:ACT506 2.4 52.2 1.0 O B:HOH717 2.5 41.0 1.0 O B:HOH699 2.6 23.9 1.0 C B:ACT506 3.4 48.9 1.0 O B:ACT506 3.6 70.3 1.0 ND2 B:ASN309 4.0 27.0 1.0 CB B:ASN320 4.3 36.1 1.0 O B:HOH831 4.4 24.0 1.0 O B:ASN315 4.4 19.7 1.0 O B:HOH953 4.4 37.1 1.0 O B:ASN320 4.5 23.7 1.0 O B:GLY314 4.5 24.7 1.0 CA B:ASN315 4.6 20.3 1.0 O B:PRO321 4.7 21.4 1.0 C B:ASN315 4.7 19.2 1.0 CH3 B:ACT506 4.8 28.4 1.0

Calcium binding site 6 out of 7 in the Srpa Adhesin in Complex with Sialyllactosamine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Srpa Adhesin in Complex with Sialyllactosamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca503 b:18.1 occ:1.00 O B:THR372 2.3 19.9 1.0 O B:TYR375 2.4 18.8 1.0 OD1 B:ASP434 2.4 19.8 1.0 O B:HOH725 2.4 24.9 1.0 O B:HOH827 2.5 22.0 1.0 OD2 B:ASP434 2.5 20.7 1.0 O B:HOH689 2.5 20.4 1.0 OG1 B:THR372 2.6 22.2 1.0 CG B:ASP434 2.8 19.5 1.0 C B:THR372 3.4 23.2 1.0 C B:TYR375 3.6 19.9 1.0 CB B:THR372 3.8 16.0 1.0 CA B:THR372 3.8 19.2 1.0 CB B:ASP434 4.3 19.7 1.0 O B:HOH952 4.4 35.7 1.0 CA B:ASN376 4.4 20.1 1.0 N B:ASN376 4.4 21.6 1.0 O B:HOH859 4.4 49.7 1.0 O B:HOH723 4.5 30.7 1.0 N B:ASP373 4.5 19.0 1.0 CG2 B:THR372 4.5 18.4 1.0 O B:HOH805 4.6 36.9 1.0 CA B:TYR375 4.6 20.8 1.0 N B:TYR375 4.6 19.0 1.0 CD B:PRO377 4.7 24.4 1.0 OH B:TYR428 4.7 17.0 1.0 CA B:ASP373 4.9 23.0 1.0 O B:HOH719 4.9 26.0 1.0 O B:THR433 4.9 19.5 1.0 O B:HOH733 4.9 23.4 1.0 CE2 B:TYR428 5.0 15.8 1.0 OD1 B:ASN376 5.0 29.4 1.0

Calcium binding site 7 out of 7 in the Srpa Adhesin in Complex with Sialyllactosamine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Srpa Adhesin in Complex with Sialyllactosamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca504 b:31.2 occ:1.00 O B:HOH943 2.3 35.0 1.0 O B:ASP373 2.4 19.1 1.0 O B:HOH743 2.4 27.6 1.0 O B:HOH719 2.4 26.0 1.0 O B:HOH860 2.5 41.9 1.0 O B:HOH852 2.6 39.6 1.0 C B:ASP373 3.5 24.0 1.0 CA B:ASP373 4.2 23.0 1.0 O B:HOH725 4.3 24.9 1.0 O B:HOH877 4.3 27.9 1.0 N B:LYS374 4.6 17.7 1.0 CB B:ASP373 4.6 18.8 1.0 O B:LYS374 4.7 24.7 1.0 CA B:LYS374 4.8 22.6 1.0 OH B:TYR268 4.9 21.5 1.0

L.V.Loukachevitch, B.A.Bensing, H.Yu, J.Zeng, X.Chen, P.M.Sullam, T.M.Iverson. Structures of the Streptococcus Sanguinis Srpa Binding Region with Human Sialoglycans Suggest Features of the Physiological Ligand. Biochemistry 2016.
ISSN: ISSN 1520-4995
PubMed: 27685666
DOI: 10.1021/ACS.BIOCHEM.6B00704