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Calcium in PDB 3cr5: X-Ray Structure of Bovine Pnt-Zn(2+),Ca(2+)-S100B

Protein crystallography data

The structure of X-Ray Structure of Bovine Pnt-Zn(2+),Ca(2+)-S100B, PDB code: 3cr5 was solved by T.H.Charpentier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.46 / 1.85
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 62.883, 62.883, 50.084, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 24.3

Other elements in 3cr5:

The structure of X-Ray Structure of Bovine Pnt-Zn(2+),Ca(2+)-S100B also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the X-Ray Structure of Bovine Pnt-Zn(2+),Ca(2+)-S100B (pdb code 3cr5). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the X-Ray Structure of Bovine Pnt-Zn(2+),Ca(2+)-S100B, PDB code: 3cr5:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 3cr5

Go back to Calcium Binding Sites List in 3cr5
Calcium binding site 1 out of 2 in the X-Ray Structure of Bovine Pnt-Zn(2+),Ca(2+)-S100B


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of X-Ray Structure of Bovine Pnt-Zn(2+),Ca(2+)-S100B within 5.0Å range:
probe atom residue distance (Å) B Occ
X:Ca92

b:35.8
occ:1.00
OE1 X:GLU31 2.3 34.2 1.0
O X:SER18 2.4 35.6 1.0
O X:LYS26 2.4 37.4 1.0
O X:ASP23 2.4 37.0 1.0
O X:HOH98 2.4 34.0 1.0
O X:GLU21 2.5 34.4 1.0
OE2 X:GLU31 2.5 35.5 1.0
CD X:GLU31 2.7 33.9 1.0
C X:SER18 3.4 36.9 1.0
C X:ASP23 3.5 38.0 1.0
C X:LYS26 3.6 36.5 1.0
C X:GLU21 3.7 34.8 1.0
CA X:SER18 3.9 37.4 1.0
N X:ASP23 4.1 36.9 1.0
N X:GLU21 4.2 34.8 1.0
CG X:GLU31 4.3 32.5 1.0
CA X:LYS24 4.3 39.6 1.0
N X:LYS26 4.3 37.1 1.0
C X:GLY22 4.4 35.9 1.0
N X:LYS24 4.4 38.5 1.0
CA X:ASP23 4.4 37.2 1.0
N X:LYS28 4.4 35.2 1.0
CA X:GLU21 4.4 34.8 1.0
N X:LEU27 4.5 36.9 1.0
CA X:LEU27 4.5 35.6 1.0
N X:GLY19 4.5 36.4 1.0
CB X:SER18 4.5 37.7 1.0
CA X:LYS26 4.6 37.7 1.0
C X:LYS24 4.6 39.9 1.0
OE1 X:GLU67 4.7 38.2 1.0
N X:GLY22 4.7 34.7 1.0
O X:TYR17 4.7 35.6 1.0
O X:GLY22 4.7 35.7 1.0
CB X:GLU21 4.7 34.6 1.0
O X:HOH126 4.8 35.6 1.0
CA X:GLY22 4.8 35.3 1.0
CB X:ASP23 4.8 38.1 1.0
N X:ARG20 4.9 36.9 1.0
N X:HIS25 4.9 40.2 1.0
C X:LEU27 4.9 36.4 1.0
CG X:LYS28 5.0 37.2 1.0
CA X:GLY19 5.0 36.7 1.0
O X:LYS24 5.0 39.3 1.0

Calcium binding site 2 out of 2 in 3cr5

Go back to Calcium Binding Sites List in 3cr5
Calcium binding site 2 out of 2 in the X-Ray Structure of Bovine Pnt-Zn(2+),Ca(2+)-S100B


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of X-Ray Structure of Bovine Pnt-Zn(2+),Ca(2+)-S100B within 5.0Å range:
probe atom residue distance (Å) B Occ
X:Ca93

b:35.6
occ:1.00
OD1 X:ASP65 2.3 41.2 1.0
O X:HOH101 2.3 35.1 1.0
OD1 X:ASP63 2.3 37.2 1.0
O X:GLU67 2.3 38.0 1.0
OD1 X:ASP61 2.3 38.0 1.0
OE1 X:GLU72 2.5 36.6 1.0
OE2 X:GLU72 2.6 36.1 1.0
CD X:GLU72 2.9 37.0 1.0
CG X:ASP65 3.2 39.5 1.0
CG X:ASP63 3.4 40.7 1.0
CG X:ASP61 3.4 40.5 1.0
C X:GLU67 3.4 36.4 1.0
OD2 X:ASP65 3.7 38.7 1.0
OD2 X:ASP63 3.8 44.2 1.0
N X:GLU67 4.2 37.5 1.0
CB X:ASP61 4.2 40.0 1.0
OD2 X:ASP61 4.2 39.5 1.0
N X:ASP63 4.2 39.8 1.0
CA X:ASP61 4.2 40.4 1.0
N X:ASP65 4.3 40.1 1.0
N X:CYS68 4.3 36.8 1.0
CA X:GLU67 4.4 36.6 1.0
CG X:GLU72 4.4 33.8 1.0
N X:ASP69 4.4 36.4 1.0
CB X:ASP65 4.4 40.1 1.0
CA X:CYS68 4.4 36.1 1.0
N X:SER62 4.5 39.9 1.0
C X:ASP61 4.5 40.5 1.0
CB X:ASP63 4.6 41.0 1.0
N X:GLY64 4.7 41.3 1.0
CA X:ASP63 4.7 40.5 1.0
CA X:ASP65 4.8 40.0 1.0
C X:ASP63 4.8 41.6 1.0
O X:HOH149 4.8 64.8 1.0
N X:GLY66 4.9 39.2 1.0
CB X:GLU67 4.9 35.4 1.0
C X:CYS68 4.9 36.4 1.0
CG X:ASP69 4.9 39.5 1.0
O X:HOH112 5.0 42.5 1.0

Reference:

T.H.Charpentier, P.T.Wilder, M.A.Liriano, K.M.Varney, E.Pozharski, A.D.Mackerell, A.Coop, E.A.Toth, D.J.Weber. Divalent Metal Ion Complexes of S100B in the Absence and Presence of Pentamidine. J.Mol.Biol. V. 382 56 2008.
ISSN: ISSN 0022-2836
PubMed: 18602402
DOI: 10.1016/J.JMB.2008.06.047
Page generated: Tue Jul 8 11:26:37 2025

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