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Calcium in PDB 3cr2: X-Ray Structure of Bovine Zn(2+),Ca(2+)-S100B

Protein crystallography data

The structure of X-Ray Structure of Bovine Zn(2+),Ca(2+)-S100B, PDB code: 3cr2 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) 45.22 / 1.88
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 34.587, 90.476, 58.301, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 26.8

Other elements in 3cr2:

The structure of X-Ray Structure of Bovine 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 Zn(2+),Ca(2+)-S100B (pdb code 3cr2). 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 Zn(2+),Ca(2+)-S100B, PDB code: 3cr2:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 3cr2

Go back to Calcium Binding Sites List in 3cr2
Calcium binding site 1 out of 2 in the X-Ray Structure of Bovine 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 Zn(2+),Ca(2+)-S100B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca92

b:46.7
occ:1.00
O A:SER18 2.3 48.3 1.0
O A:HOH125 2.3 48.3 1.0
O A:GLU21 2.4 52.4 1.0
O A:LYS26 2.4 50.1 1.0
OE1 A:GLU31 2.4 48.6 1.0
O A:ASP23 2.6 51.9 1.0
OE2 A:GLU31 2.7 47.6 1.0
CD A:GLU31 2.9 48.2 1.0
C A:SER18 3.3 49.5 1.0
C A:ASP23 3.6 50.7 1.0
C A:GLU21 3.6 52.0 1.0
C A:LYS26 3.7 49.5 1.0
CA A:SER18 3.8 48.4 1.0
N A:GLU21 4.1 51.5 1.0
N A:ASP23 4.2 50.6 1.0
N A:LYS28 4.2 47.9 1.0
CG A:LYS28 4.3 51.6 1.0
C A:GLY22 4.3 51.1 1.0
N A:LYS26 4.4 50.0 1.0
CG A:GLU31 4.4 49.2 1.0
CA A:ASP23 4.4 50.7 1.0
O A:HOH126 4.4 53.2 1.0
CA A:GLU21 4.4 52.3 1.0
N A:GLY19 4.5 49.5 1.0
OE1 A:GLU67 4.5 52.0 1.0
CB A:SER18 4.5 47.9 1.0
CA A:LEU27 4.5 48.1 1.0
N A:LYS24 4.5 51.0 1.0
N A:LEU27 4.5 48.4 1.0
O A:TYR17 4.6 49.4 1.0
CA A:LYS26 4.6 49.2 1.0
N A:GLY22 4.6 52.1 1.0
CA A:LYS24 4.6 50.5 1.0
O A:GLY22 4.6 51.1 1.0
N A:ARG20 4.7 51.0 1.0
CA A:GLY22 4.8 51.6 1.0
C A:LYS24 4.8 50.4 1.0
C A:LEU27 4.8 48.0 1.0
CB A:ASP23 4.9 50.0 1.0
NZ A:LYS28 4.9 59.9 1.0
CA A:GLY19 4.9 50.5 1.0
CB A:LYS28 5.0 49.0 1.0

Calcium binding site 2 out of 2 in 3cr2

Go back to Calcium Binding Sites List in 3cr2
Calcium binding site 2 out of 2 in the X-Ray Structure of Bovine 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 Zn(2+),Ca(2+)-S100B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca93

b:47.0
occ:1.00
OD1 A:ASP61 2.3 52.9 1.0
OE1 A:GLU72 2.3 47.7 1.0
O A:GLU67 2.3 50.4 1.0
OD1 A:ASP65 2.5 52.3 1.0
OE2 A:GLU72 2.5 47.2 1.0
O A:HOH107 2.5 48.2 1.0
OD1 A:ASP63 2.6 55.3 1.0
CD A:GLU72 2.7 46.6 1.0
CG A:ASP65 3.3 53.8 1.0
CG A:ASP61 3.4 51.1 1.0
CG A:ASP63 3.4 53.7 1.0
C A:GLU67 3.5 50.2 1.0
OD2 A:ASP65 3.8 55.1 1.0
OD2 A:ASP63 3.8 54.8 1.0
N A:ASP65 4.1 51.3 1.0
CA A:ASP61 4.1 49.5 1.0
CG A:GLU72 4.2 46.7 1.0
CB A:ASP61 4.2 50.0 1.0
N A:ASP63 4.2 51.6 1.0
N A:GLU67 4.3 50.2 1.0
OD2 A:ASP61 4.3 50.7 1.0
CA A:CYS68 4.3 49.2 1.0
N A:CYS68 4.3 49.8 1.0
CB A:ASP65 4.4 52.0 1.0
CA A:GLU67 4.5 50.4 1.0
N A:ASP69 4.5 47.9 1.0
N A:GLY64 4.5 52.3 1.0
C A:ASP61 4.6 49.7 1.0
N A:SER62 4.6 50.2 1.0
OD2 A:ASP69 4.6 51.6 1.0
CB A:ASP63 4.6 52.6 1.0
CA A:ASP65 4.6 51.9 1.0
CA A:ASP63 4.7 52.6 1.0
CG A:ASP69 4.8 50.2 1.0
C A:ASP63 4.8 52.6 1.0
N A:GLY66 4.9 51.0 1.0
C A:CYS68 4.9 49.0 1.0
C A:ASP65 4.9 51.3 1.0
CB A:GLU72 5.0 48.7 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 11:25:57 2025

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