Calcium in PDB 7psp: Crystal Structure of S100A4 Labeled with NU000846B.

The structure of Crystal Structure of S100A4 Labeled with NU000846B., PDB code: 7psp was solved by C.Giroud, T.Szommer, C.Coxon, O.Monteiro, T.Christott, J.Bennett, K.Aitmakhanova, B.Raux, J.Newman, J.Elkins, G.Arruda Bezerra, T.Krojer, L.Koekemoer, F.Von Delft, C.Bountr, P.Brennan, O.Fedorov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.77 / 2.61
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	109.54, 109.54, 89.87, 90, 90, 120
R / Rfree (%)	24.5 / 28.6

The structure of Crystal Structure of S100A4 Labeled with NU000846B. also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Calcium atom in the Crystal Structure of S100A4 Labeled with NU000846B. (pdb code 7psp). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of S100A4 Labeled with NU000846B., PDB code: 7psp:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of S100A4 Labeled with NU000846B.


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 S100A4 Labeled with NU000846B. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:90.0 occ:1.00 OE1 A:GLU33 2.4 93.3 1.0 O A:ASP25 2.4 107.7 1.0 O A:SER20 2.5 86.4 1.0 O A:GLU23 2.5 87.3 1.0 O A:LYS28 2.6 86.5 1.0 OE2 A:GLU33 2.6 92.2 1.0 O A:HOH302 2.7 92.6 1.0 CD A:GLU33 2.8 84.5 1.0 C A:ASP25 3.5 96.8 1.0 C A:SER20 3.5 88.6 1.0 C A:GLU23 3.7 100.2 1.0 C A:LYS28 3.8 82.7 1.0 N A:ASP25 3.8 91.9 1.0 CA A:SER20 4.0 85.2 1.0 C A:GLY24 4.1 99.2 1.0 CA A:ASP25 4.2 87.1 1.0 CG A:GLU33 4.3 76.7 1.0 N A:GLU23 4.4 99.4 1.0 N A:LYS26 4.5 97.4 1.0 CA A:GLY24 4.5 103.9 1.0 N A:ASN30 4.5 83.6 1.0 ND2 A:ASN30 4.6 83.0 1.0 N A:GLY24 4.6 102.0 1.0 N A:LYS28 4.6 89.0 1.0 CA A:LEU29 4.6 82.9 1.0 CB A:SER20 4.6 87.2 1.0 CB A:ASP25 4.6 90.2 1.0 CA A:LYS26 4.6 95.2 1.0 N A:LEU29 4.7 84.9 1.0 N A:GLY21 4.7 87.5 1.0 O A:GLY24 4.7 98.0 1.0 CA A:GLU23 4.7 101.7 1.0 CG A:ASN30 4.8 90.4 1.0 CA A:LYS28 4.8 93.4 1.0 O A:TYR19 4.8 96.0 1.0 OE2 A:GLU69 4.9 100.5 1.0 CG A:GLU23 4.9 110.1 1.0 C A:LEU29 5.0 89.7 1.0 C A:LYS26 5.0 93.7 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of S100A4 Labeled with NU000846B.


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 S100A4 Labeled with NU000846B. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca203 b:89.8 occ:1.00 OE1 A:GLU74 2.4 84.8 1.0 OD1 A:ASN65 2.4 88.1 1.0 O A:GLU69 2.5 82.6 1.0 OD2 A:ASP63 2.5 103.6 1.0 OD1 A:ASP67 2.5 95.5 1.0 O A:HOH301 2.6 85.5 1.0 OE2 A:GLU74 2.7 88.4 1.0 CD A:GLU74 2.9 87.7 1.0 C A:GLU69 3.3 84.5 1.0 CG A:ASP67 3.4 95.4 1.0 CG A:ASN65 3.4 91.2 1.0 CG A:ASP63 3.6 92.7 1.0 OD2 A:ASP67 3.7 80.6 1.0 ND2 A:ASN65 3.8 98.1 1.0 N A:VAL70 4.0 83.7 1.0 CA A:VAL70 4.0 71.9 1.0 N A:ASP71 4.1 89.6 1.0 CA A:ASP63 4.2 77.2 1.0 CA A:GLU69 4.2 88.1 1.0 CB A:ASP63 4.3 100.2 1.0 N A:GLU69 4.3 91.8 1.0 OD1 A:ASP71 4.3 89.7 1.0 CG A:GLU74 4.4 75.2 1.0 CG A:ASP71 4.4 80.9 1.0 CB A:GLU69 4.5 98.5 1.0 OD1 A:ASP63 4.5 100.0 1.0 C A:VAL70 4.6 84.6 1.0 OD2 A:ASP71 4.6 83.8 1.0 N A:ASP67 4.7 91.1 1.0 C A:ASP63 4.7 86.8 1.0 N A:SER64 4.7 91.6 1.0 N A:ASN65 4.7 90.2 1.0 CB A:ASP67 4.7 88.0 1.0 CB A:ASN65 4.7 84.9 1.0 CB A:ASP71 5.0 89.5 1.0 N A:ARG66 5.0 96.1 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of S100A4 Labeled with NU000846B.


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 S100A4 Labeled with NU000846B. within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca202 b:110.3 occ:1.00 OE1 B:GLU33 2.4 97.3 1.0 O B:ASP25 2.5 115.6 1.0 O B:LYS28 2.5 105.7 1.0 O B:GLU23 2.5 127.5 1.0 O B:SER20 2.5 99.2 1.0 OE2 B:GLU33 2.7 104.8 1.0 CD B:GLU33 2.9 102.8 1.0 C B:SER20 3.5 107.7 1.0 C B:ASP25 3.6 125.3 1.0 C B:GLU23 3.6 115.8 1.0 C B:LYS28 3.7 97.0 1.0 CA B:SER20 3.9 106.6 1.0 N B:ASP25 4.0 117.6 1.0 N B:GLU23 4.1 108.3 1.0 ND2 B:ASN30 4.3 106.6 1.0 C B:GLY24 4.3 104.8 1.0 CA B:ASP25 4.3 119.8 1.0 CA B:LEU29 4.4 93.8 1.0 CA B:GLU23 4.4 114.2 1.0 CG B:GLU33 4.4 84.7 1.0 N B:LEU29 4.5 91.7 1.0 N B:ASN30 4.5 99.9 1.0 CB B:SER20 4.5 97.5 1.0 N B:LYS28 4.5 84.0 1.0 N B:GLY24 4.6 105.2 1.0 OE2 B:GLU69 4.6 118.2 1.0 N B:LYS26 4.6 127.1 1.0 N B:GLY21 4.7 106.1 1.0 CA B:GLY24 4.7 99.2 1.0 O B:TYR19 4.7 96.3 1.0 CA B:LYS28 4.7 87.8 1.0 CB B:ASP25 4.7 117.4 1.0 O B:GLY24 4.8 104.6 1.0 N B:LYS22 4.8 105.5 1.0 C B:LEU29 4.8 105.3 1.0 CA B:LYS26 4.8 118.0 1.0 CG B:ASN30 4.9 108.5 1.0 CB B:GLU23 5.0 101.5 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of S100A4 Labeled with NU000846B.


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 S100A4 Labeled with NU000846B. within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca203 b:87.3 occ:1.00 OD1 B:ASN65 2.4 85.6 1.0 O B:GLU69 2.4 97.1 1.0 OD1 B:ASP67 2.4 84.7 1.0 OE1 B:GLU74 2.4 86.5 1.0 OE2 B:GLU74 2.7 94.7 1.0 OD1 B:ASP63 2.8 95.8 1.0 CD B:GLU74 2.9 83.5 1.0 CG B:ASP67 3.2 82.3 1.0 OD2 B:ASP67 3.3 79.7 1.0 CG B:ASN65 3.4 81.8 1.0 C B:GLU69 3.4 82.1 1.0 ND2 B:ASN65 3.8 90.0 1.0 CG B:ASP63 3.9 85.1 1.0 N B:ASP71 3.9 82.2 1.0 CA B:VAL70 4.0 78.7 1.0 N B:VAL70 4.0 81.4 1.0 OD1 B:ASP71 4.1 88.0 1.0 CG B:ASP71 4.2 83.5 1.0 CA B:ASP63 4.3 89.3 1.0 CG B:GLU74 4.4 71.4 1.0 OD2 B:ASP71 4.4 89.2 1.0 CA B:GLU69 4.4 91.0 1.0 N B:GLU69 4.5 98.1 1.0 C B:VAL70 4.5 94.1 1.0 CB B:ASP63 4.5 83.3 1.0 CB B:ASP67 4.6 81.2 1.0 N B:ASN65 4.6 76.8 1.0 CB B:ASN65 4.6 88.0 1.0 N B:ASP67 4.7 87.2 1.0 N B:SER64 4.7 91.5 1.0 OD2 B:ASP63 4.7 88.2 1.0 C B:ASP63 4.8 88.0 1.0 CB B:ASP71 4.8 71.7 1.0 CB B:GLU69 4.9 99.2 1.0 N B:ARG66 5.0 87.5 1.0

C.Giroud, C.Giroud, T.Szommer, C.Coxon, O.Monteiro, T.Christott, J.Bennett, K.Aitmakhanova, B.Raux, J.Newman, J.Elkins, G.Arruda Bezerra, T.Krojer, L.Koekemoer, F.Von Delft, C.Bountr, P.Brennan, O.Fedorov. N/A N/A.