Calcium in PDB 4duq: The Structure of CA2+-Loaded S100A2 at 1.3A Resolution

The structure of The Structure of CA2+-Loaded S100A2 at 1.3A Resolution, PDB code: 4duq was solved by M.Koch, G.Fritz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.63 / 1.30
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	84.670, 84.670, 58.300, 90.00, 90.00, 120.00
R / Rfree (%)	13.6 / 16.8

The binding sites of Calcium atom in the The Structure of CA2+-Loaded S100A2 at 1.3A Resolution (pdb code 4duq). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the The Structure of CA2+-Loaded S100A2 at 1.3A Resolution, PDB code: 4duq:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the The Structure of CA2+-Loaded S100A2 at 1.3A Resolution


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of The Structure of CA2+-Loaded S100A2 at 1.3A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca101 b:19.6 occ:1.00 O A:ASP25 2.3 22.4 1.0 O A:SER20 2.3 19.9 1.0 O A:HOH202 2.3 23.0 1.0 O A:GLU23 2.4 20.9 1.0 O A:LYS28 2.4 20.0 1.0 OE1 A:GLU33 2.5 21.5 1.0 OE2 A:GLU33 2.5 21.8 1.0 CD A:GLU33 2.8 18.3 1.0 C A:SER20 3.4 19.9 1.0 C A:ASP25 3.4 23.5 1.0 C A:GLU23 3.5 20.5 1.0 C A:LYS28 3.6 21.2 1.0 CA A:SER20 3.8 20.5 1.0 N A:ASP25 4.0 23.3 1.0 N A:GLU23 4.1 20.5 1.0 N A:LYS26 4.3 20.6 1.0 C A:GLY24 4.3 23.1 1.0 CA A:GLU23 4.3 22.1 1.0 CG A:GLU33 4.4 21.3 1.0 CA A:ASP25 4.4 22.3 1.0 N A:LYS28 4.4 21.4 1.0 CA A:LYS26 4.4 19.8 1.0 N A:SER30 4.4 21.8 1.0 CB A:SER20 4.4 20.7 1.0 OE1 A:GLN69 4.5 37.8 1.0 N A:GLY24 4.5 23.9 1.0 N A:LEU29 4.5 20.1 1.0 CA A:LEU29 4.5 20.0 1.0 N A:SER21 4.5 19.6 1.0 CA A:LYS28 4.5 21.3 1.0 CA A:GLY24 4.6 24.8 1.0 O A:HOH228 4.6 40.6 1.0 O A:TYR19 4.6 22.5 1.0 C A:LYS26 4.7 21.0 1.0 O A:GLY24 4.8 22.9 1.0 N A:GLN22 4.8 19.2 1.0 CB A:GLU23 4.9 25.6 1.0 C A:LEU29 4.9 21.0 1.0 CB A:ASP25 4.9 23.3 1.0 O A:LYS26 5.0 22.6 1.0 CA A:SER21 5.0 18.8 1.0

Calcium binding site 2 out of 4 in the The Structure of CA2+-Loaded S100A2 at 1.3A Resolution


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of The Structure of CA2+-Loaded S100A2 at 1.3A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca102 b:22.3 occ:1.00 OD1 A:ASP63 2.3 25.4 1.0 OD1 A:ASN65 2.3 25.5 1.0 O A:GLN69 2.4 21.1 1.0 O A:HOH206 2.4 24.3 1.0 OD1 A:ASP67 2.4 23.7 1.0 OE1 A:GLU74 2.4 21.4 1.0 OE2 A:GLU74 2.6 23.6 1.0 CD A:GLU74 2.9 21.3 1.0 CG A:ASP67 3.3 23.6 1.0 CG A:ASP63 3.4 27.6 1.0 CG A:ASN65 3.4 24.5 1.0 C A:GLN69 3.5 21.5 1.0 OD2 A:ASP67 3.6 26.9 1.0 CA A:ASP63 4.0 22.7 1.0 CB A:ASP63 4.1 24.4 1.0 ND2 A:ASN65 4.1 28.2 1.0 N A:GLN69 4.2 24.2 1.0 N A:ASN65 4.3 28.2 1.0 N A:ASP67 4.3 27.5 1.0 N A:VAL70 4.3 19.9 1.0 C A:ASP63 4.3 27.0 1.0 CG A:GLU74 4.4 23.9 1.0 CA A:GLN69 4.4 22.5 1.0 OD2 A:ASP63 4.4 28.3 1.0 CA A:VAL70 4.4 19.9 1.0 N A:GLU64 4.4 23.0 1.0 N A:ASP71 4.5 20.0 1.0 CB A:ASP67 4.5 27.4 1.0 CB A:ASN65 4.5 27.2 1.0 OD2 A:ASP71 4.7 42.7 1.0 CA A:ASP67 4.7 25.0 1.0 N A:SER66 4.8 28.2 1.0 CA A:ASN65 4.8 27.6 1.0 O A:HOH223 4.8 36.1 1.0 CB A:GLN69 4.8 24.3 1.0 O A:ASP63 4.9 29.5 1.0 C A:VAL70 4.9 20.2 1.0 N A:GLN68 4.9 24.3 1.0 C A:ASN65 4.9 24.0 1.0 CG A:ASP71 5.0 27.2 1.0 C A:ASP67 5.0 26.1 1.0

Calcium binding site 3 out of 4 in the The Structure of CA2+-Loaded S100A2 at 1.3A Resolution


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of The Structure of CA2+-Loaded S100A2 at 1.3A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca103 b:18.7 occ:1.00 O B:SER20 2.3 18.9 1.0 O B:ASP25 2.3 18.7 1.0 O B:HOH225 2.4 19.7 1.0 O B:GLU23 2.4 21.6 1.0 O B:LYS28 2.4 18.1 1.0 OE1 B:GLU33 2.4 19.6 1.0 OE2 B:GLU33 2.5 21.2 1.0 CD B:GLU33 2.9 21.7 1.0 C B:SER20 3.4 18.4 1.0 C B:ASP25 3.5 17.9 1.0 C B:GLU23 3.6 22.8 1.0 C B:LYS28 3.6 17.2 1.0 CA B:SER20 3.9 17.8 1.0 N B:ASP25 4.1 19.3 1.0 N B:GLU23 4.1 24.4 1.0 C B:GLY24 4.3 20.6 1.0 N B:SER30 4.3 19.4 1.0 CG B:GLU33 4.3 19.3 1.0 N B:LYS26 4.4 18.9 1.0 CA B:LYS26 4.4 20.0 1.0 CA B:ASP25 4.4 19.6 1.0 N B:LYS28 4.4 17.5 1.0 CA B:GLU23 4.5 28.0 1.0 OE1 B:GLN69 4.5 21.1 1.0 N B:LEU29 4.5 17.4 1.0 N B:SER21 4.5 19.1 1.0 CA B:LEU29 4.5 18.3 1.0 CB B:SER20 4.6 17.7 1.0 N B:GLY24 4.6 22.5 1.0 CA B:GLY24 4.6 19.9 1.0 CA B:LYS28 4.6 17.8 1.0 C B:LYS26 4.7 18.5 1.0 O B:GLY24 4.7 20.3 1.0 O B:TYR19 4.7 21.2 1.0 N B:GLN22 4.7 20.1 0.5 N B:GLN22 4.8 22.9 0.5 C B:LEU29 4.8 19.1 1.0 CB B:ASP25 4.9 21.3 1.0 CA B:SER21 4.9 20.4 1.0

Calcium binding site 4 out of 4 in the The Structure of CA2+-Loaded S100A2 at 1.3A Resolution


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of The Structure of CA2+-Loaded S100A2 at 1.3A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca104 b:21.1 occ:1.00 OD1 B:ASP63 2.3 25.7 1.0 O B:HOH212 2.4 23.0 1.0 O B:GLN69 2.4 21.0 1.0 OD1 B:ASN65 2.4 23.8 1.0 OD1 B:ASP67 2.4 23.1 1.0 OE1 B:GLU74 2.4 21.4 1.0 OE2 B:GLU74 2.5 21.4 1.0 CD B:GLU74 2.9 21.6 1.0 CG B:ASP67 3.2 22.1 1.0 CG B:ASP63 3.4 25.6 1.0 CG B:ASN65 3.5 23.7 1.0 C B:GLN69 3.5 20.1 1.0 OD2 B:ASP67 3.6 23.7 1.0 CA B:ASP63 4.0 28.8 1.0 ND2 B:ASN65 4.1 30.5 1.0 CB B:ASP63 4.1 28.7 1.0 N B:GLN69 4.2 20.8 1.0 N B:ASP67 4.3 24.8 1.0 N B:ASN65 4.3 27.9 1.0 OD2 B:ASP63 4.3 27.0 1.0 N B:VAL70 4.4 19.7 1.0 CG B:GLU74 4.4 19.7 1.0 N B:ASP71 4.4 19.1 1.0 CA B:GLN69 4.4 19.3 1.0 CA B:VAL70 4.4 19.2 1.0 CB B:ASP67 4.4 22.7 1.0 C B:ASP63 4.4 35.2 1.0 OD2 B:ASP71 4.5 23.2 1.0 N B:GLU64 4.5 29.1 1.0 CB B:ASN65 4.6 28.4 1.0 CA B:ASP67 4.7 22.4 1.0 N B:SER66 4.7 28.6 1.0 CG B:ASP71 4.7 22.8 1.0 CA B:ASN65 4.8 30.6 1.0 N B:GLN68 4.8 23.4 1.0 C B:ASN65 4.9 31.7 1.0 C B:ASP67 4.9 22.6 1.0 C B:VAL70 4.9 18.9 1.0 O B:HOH246 4.9 33.9 1.0 CB B:GLN69 4.9 19.0 1.0 O B:ASP63 5.0 36.4 1.0

M.Koch, G.Fritz. The Structure of CA2+-Loaded S100A2 at 1.3- Angstrom Resolution. Febs J. V. 279 1799 2012.
ISSN: ISSN 1742-464X
PubMed: 22394450
DOI: 10.1111/J.1742-4658.2012.08556.X