Calcium in PDB 4jk4: Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid

The structure of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid, PDB code: 4jk4 was solved by K.Zielinski, A.Bujacz, B.Sekula, G.Bujacz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.53 / 2.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	215.410, 44.800, 146.900, 90.00, 115.77, 90.00
R / Rfree (%)	18.8 / 24.6

The structure of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid also contains other interesting chemical elements:

Iodine

(I)

16 atoms

The binding sites of Calcium atom in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid (pdb code 4jk4). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 7 binding sites of Calcium where determined in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid, PDB code: 4jk4:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7;

Calcium binding site 1 out of 7 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


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 Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca609 b:62.3 occ:1.00 OE1 A:GLU243 2.4 43.7 1.0 OE1 A:GLU251 2.7 35.1 1.0 O A:HOH763 3.1 40.6 1.0 CD A:GLU243 3.2 40.1 1.0 OE2 A:GLU243 3.2 40.4 1.0 OD2 A:ASP248 3.4 34.7 1.0 CA A:CA610 3.5 47.8 1.0 CD A:GLU251 3.6 29.8 1.0 OE2 A:GLU251 3.9 29.8 1.0 O A:HOH743 4.3 46.9 1.0 CG A:ASP248 4.4 33.4 1.0 CG A:GLU243 4.6 36.6 1.0 CB A:ASP248 4.7 16.7 1.0 CG A:GLU251 4.8 24.0 1.0

Calcium binding site 2 out of 7 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


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 Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca610 b:47.8 occ:1.00 O A:HOH768 2.3 42.9 1.0 O A:HOH756 2.3 45.0 1.0 OE2 A:GLU251 2.7 29.8 1.0 OE1 A:GLU251 3.3 35.1 1.0 CD A:GLU251 3.4 29.8 1.0 CA A:CA609 3.5 62.3 1.0 NZ A:LYS239 4.3 37.8 1.0 OE2 A:GLU243 4.4 40.4 1.0 NH2 A:ARG10 4.7 23.2 1.0 CG A:GLU251 4.9 24.0 1.0 OE1 A:GLU243 4.9 43.7 1.0 CD A:GLU243 4.9 40.1 1.0

Calcium binding site 3 out of 7 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca611 b:74.6 occ:1.00 O A:SER109 2.4 51.6 1.0 O A:HOH739 2.6 33.5 1.0 O A:HOH749 2.8 39.7 1.0 OG A:SER109 3.0 45.5 1.0 OD1 A:ASP107 3.2 45.0 1.0 C A:SER109 3.3 46.7 1.0 O A:HOH770 3.4 31.9 1.0 CB A:SER109 3.8 44.4 1.0 CA A:SER109 3.9 44.4 1.0 N A:SER109 4.1 43.8 1.0 CG A:ASP107 4.1 44.5 1.0 OD2 A:ASP107 4.2 47.2 1.0 N A:PRO110 4.3 45.3 1.0 OD1 A:ASP111 4.7 81.1 1.0 CA A:PRO110 4.7 50.8 1.0

Calcium binding site 4 out of 7 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca612 b:48.2 occ:1.00 O A:HOH775 2.4 9.5 1.0 OD1 A:ASP254 2.4 31.3 1.0 OD1 A:ASP258 2.7 44.3 1.0 OD2 A:ASP13 3.0 41.0 1.0 OD2 A:ASP258 3.1 48.5 1.0 CG A:ASP258 3.3 44.5 1.0 CG A:ASP254 3.4 29.1 1.0 CG A:ASP13 3.5 41.4 1.0 OD2 A:ASP254 3.6 30.1 1.0 OD1 A:ASP13 4.0 44.5 1.0 CB A:ASP13 4.2 34.8 1.0 O A:ASP254 4.4 26.9 1.0 NE2 A:HIS9 4.5 48.5 1.0 CB A:ASP254 4.8 26.7 1.0 CB A:ASP258 4.8 40.2 1.0

Calcium binding site 5 out of 7 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca608 b:71.0 occ:1.00 O B:HOH717 2.5 28.9 1.0 O B:SER109 2.5 35.6 1.0 OG B:SER109 3.3 33.5 1.0 C B:SER109 3.6 32.1 1.0 CB B:SER109 3.8 32.1 1.0 OD1 B:ASP111 3.9 75.6 1.0 OD1 B:ASP107 4.0 41.3 1.0 CA B:SER109 4.2 30.2 1.0 OD2 B:ASP107 4.5 44.6 1.0 CG B:ASP111 4.6 76.8 1.0 N B:PRO110 4.6 33.2 1.0 CG B:ASP107 4.7 41.7 1.0 CA B:PRO110 4.8 38.0 1.0 OD2 B:ASP111 4.8 81.0 1.0 N B:SER109 4.9 30.6 1.0

Calcium binding site 6 out of 7 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca609 b:60.4 occ:1.00 OE1 B:GLU243 2.4 51.5 1.0 O B:HOH748 2.6 37.3 1.0 OE1 B:GLU251 2.9 40.7 1.0 CD B:GLU243 3.4 53.6 1.0 OD2 B:ASP248 3.5 57.6 1.0 CD B:GLU251 3.7 37.1 1.0 OE2 B:GLU243 3.7 57.9 1.0 OE2 B:GLU251 4.0 40.5 1.0 CG B:ASP248 4.5 56.7 1.0 CB B:ASP248 4.7 37.1 1.0 CG B:GLU251 4.8 29.2 1.0 CG B:GLU243 4.8 48.7 1.0 CB B:GLU251 5.0 26.0 1.0 OE1 B:GLU6 5.0 49.8 1.0

Calcium binding site 7 out of 7 in the Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Crystal Structure of Bovine Serum Albumin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca610 b:65.6 occ:1.00 OD2 B:ASP13 2.6 52.3 1.0 OD2 B:ASP258 2.8 65.1 1.0 OD1 B:ASP258 3.2 67.4 1.0 OD1 B:ASP254 3.3 46.2 1.0 CG B:ASP258 3.4 66.4 1.0 OD2 B:ASP254 3.5 50.2 1.0 CG B:ASP13 3.7 49.9 1.0 CG B:ASP254 3.7 45.5 1.0 NE2 B:HIS9 4.2 55.2 1.0 OD1 B:ASP13 4.3 51.9 1.0 CB B:ASP13 4.6 42.8 1.0 CB B:ASP258 4.9 18.6 1.0 CE1 B:HIS9 5.0 56.0 1.0

B.Sekula, K.Zielinski, A.Bujacz. Crystallographic Studies of the Complexes of Bovine and Equine Serum Albumin with 3,5-Diiodosalicylic Acid. Int.J.Biol.Macromol. V. 60C 316 2013.
ISSN: ISSN 0141-8130
PubMed: 23769932
DOI: 10.1016/J.IJBIOMAC.2013.06.004