Calcium in PDB 3rlz: 2.0 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B D63N

The structure of 2.0 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B D63N, PDB code: 3rlz was solved by M.A.Liriano, D.J.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.52 / 2.01
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.823, 34.950, 57.584, 90.00, 92.80, 90.00
R / Rfree (%)	20.8 / 25.9

The binding sites of Calcium atom in the 2.0 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B D63N (pdb code 3rlz). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the 2.0 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B D63N, PDB code: 3rlz:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the 2.0 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B D63N


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of 2.0 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B D63N within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca101 b:35.7 occ:1.00 O A:ASP23 2.3 36.9 1.0 O A:GLU21 2.4 34.3 1.0 O A:HOH216 2.4 18.4 1.0 OE1 A:GLU31 2.5 28.5 1.0 O A:SER18 2.5 30.4 1.0 O A:LYS26 2.5 31.2 1.0 OE2 A:GLU31 2.6 29.6 1.0 CD A:GLU31 2.9 28.1 1.0 C A:SER18 3.5 31.9 1.0 C A:ASP23 3.5 37.4 1.0 C A:GLU21 3.6 36.5 1.0 C A:LYS26 3.7 31.8 1.0 CA A:SER18 3.8 32.4 1.0 N A:GLU21 4.0 35.9 1.0 OE1 A:GLU67 4.2 39.1 1.0 N A:ASP23 4.3 36.6 1.0 CA A:LYS24 4.3 37.5 1.0 CA A:GLU21 4.4 37.1 1.0 CG A:GLU31 4.4 30.5 1.0 N A:LYS24 4.4 37.1 1.0 N A:LYS28 4.4 30.6 1.0 CA A:ASP23 4.4 37.0 1.0 C A:GLY22 4.4 36.9 1.0 CB A:SER18 4.5 32.3 1.0 CA A:LEU27 4.5 30.6 1.0 O A:HOH208 4.5 21.4 1.0 N A:LEU27 4.6 31.1 1.0 O A:TYR17 4.6 33.2 1.0 N A:LYS26 4.6 33.9 1.0 N A:GLY22 4.6 37.1 1.0 N A:GLY19 4.7 32.3 1.0 C A:LYS24 4.7 36.4 1.0 CA A:LYS26 4.7 32.1 1.0 CA A:GLY22 4.8 37.7 1.0 O A:GLY22 4.9 37.8 1.0 C A:LEU27 4.9 31.4 1.0 CB A:ASP23 4.9 37.0 1.0 N A:ARG20 4.9 33.7 1.0 CG A:LYS28 4.9 36.5 1.0 CB A:GLU21 5.0 37.5 1.0

Calcium binding site 2 out of 4 in the 2.0 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B D63N


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of 2.0 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B D63N within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca102 b:35.8 occ:1.00 OD1 A:ASP61 2.2 35.8 1.0 O A:GLU67 2.4 30.4 1.0 OD1 A:ASN63 2.4 38.0 1.0 O A:HOH204 2.5 13.4 1.0 OE1 A:GLU72 2.5 29.0 1.0 OD1 A:ASP65 2.5 34.0 1.0 OE2 A:GLU72 2.7 32.0 1.0 CD A:GLU72 2.9 34.1 1.0 CG A:ASP65 3.3 37.4 1.0 CG A:ASN63 3.4 39.2 1.0 CG A:ASP61 3.4 35.6 1.0 C A:GLU67 3.5 32.0 1.0 OD2 A:ASP65 3.6 37.1 1.0 ND2 A:ASN63 3.8 36.9 1.0 N A:GLU67 4.2 34.6 1.0 CA A:ASP61 4.2 34.1 1.0 CB A:ASP61 4.2 34.5 1.0 N A:ASP69 4.2 30.6 1.0 N A:ASP65 4.3 40.0 1.0 CA A:CYS68 4.3 29.8 1.0 OD2 A:ASP61 4.3 35.4 1.0 N A:CYS68 4.4 29.2 1.0 N A:ASN63 4.4 36.4 1.0 CG A:GLU72 4.4 31.0 1.0 CA A:GLU67 4.4 32.8 1.0 CB A:ASP65 4.5 39.4 1.0 OD2 A:ASP69 4.5 32.1 1.0 C A:ASP61 4.6 35.0 1.0 CB A:ASN63 4.6 36.6 1.0 N A:GLY64 4.6 40.7 1.0 CG A:ASP69 4.7 33.2 1.0 CA A:ASP65 4.7 39.7 1.0 N A:SER62 4.8 35.3 1.0 CA A:ASN63 4.8 37.3 1.0 C A:CYS68 4.8 29.8 1.0 N A:GLY66 4.9 39.4 1.0 C A:ASN63 4.9 36.6 1.0 C A:ASP65 4.9 39.2 1.0

Calcium binding site 3 out of 4 in the 2.0 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B D63N


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of 2.0 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B D63N within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca101 b:33.3 occ:1.00 O B:SER18 2.3 30.5 1.0 O B:ASP23 2.3 40.6 1.0 O B:HOH213 2.4 20.6 1.0 OE1 B:GLU31 2.4 33.7 1.0 O B:GLU21 2.4 39.8 1.0 O B:LYS26 2.5 33.5 1.0 OE2 B:GLU31 2.6 32.9 1.0 CD B:GLU31 2.8 31.1 1.0 C B:SER18 3.3 30.9 1.0 C B:ASP23 3.5 39.8 1.0 C B:GLU21 3.6 39.4 1.0 C B:LYS26 3.6 32.7 1.0 CA B:SER18 3.8 31.0 1.0 N B:GLU21 4.0 37.7 1.0 N B:ASP23 4.3 40.2 1.0 N B:LYS28 4.3 29.0 1.0 CG B:GLU31 4.3 30.9 1.0 CA B:GLU21 4.4 39.3 1.0 CA B:LYS24 4.4 38.8 1.0 N B:LYS24 4.4 39.0 1.0 C B:GLY22 4.4 39.9 1.0 CA B:ASP23 4.4 40.4 1.0 CA B:LEU27 4.4 29.9 1.0 N B:LYS26 4.4 34.6 1.0 OE1 B:GLU67 4.5 40.3 1.0 N B:LEU27 4.5 31.0 1.0 N B:GLY19 4.5 32.1 1.0 CB B:SER18 4.5 30.7 1.0 CA B:LYS26 4.6 33.8 1.0 O B:TYR17 4.6 30.9 1.0 N B:GLY22 4.7 39.5 1.0 O B:GLY22 4.7 39.8 1.0 N B:ARG20 4.7 34.9 1.0 C B:LYS24 4.8 37.9 1.0 CB B:ASP23 4.8 41.4 1.0 C B:LEU27 4.8 30.1 1.0 CA B:GLY22 4.8 39.6 1.0 CG B:LYS28 4.9 31.4 1.0 CB B:GLU21 4.9 39.6 1.0 CA B:GLY19 4.9 33.0 1.0 C B:GLY19 5.0 34.0 1.0

Calcium binding site 4 out of 4 in the 2.0 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B D63N


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of 2.0 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B D63N within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca102 b:38.2 occ:1.00 OD1 B:ASP61 2.2 36.1 1.0 O B:GLU67 2.4 33.4 1.0 OD1 B:ASN63 2.4 43.7 1.0 OE1 B:GLU72 2.5 26.7 1.0 OD1 B:ASP65 2.5 40.5 1.0 O B:HOH208 2.5 26.6 1.0 OE2 B:GLU72 2.6 30.5 1.0 CD B:GLU72 2.9 29.6 1.0 CG B:ASP65 3.4 41.8 1.0 CG B:ASP61 3.4 36.3 1.0 C B:GLU67 3.5 34.0 1.0 CG B:ASN63 3.6 42.8 1.0 OD2 B:ASP65 3.7 43.0 1.0 N B:GLU67 4.1 36.8 1.0 CA B:ASP61 4.2 35.7 1.0 N B:ASP65 4.2 41.7 1.0 CB B:ASP61 4.2 35.9 1.0 OD2 B:ASP61 4.2 36.4 1.0 N B:ASP69 4.3 30.9 1.0 ND2 B:ASN63 4.3 42.3 1.0 N B:ASN63 4.3 40.3 1.0 CA B:CYS68 4.4 32.1 1.0 N B:CYS68 4.4 32.4 1.0 CG B:GLU72 4.4 29.9 1.0 CA B:GLU67 4.4 35.5 1.0 OD2 B:ASP69 4.4 32.8 1.0 C B:ASP61 4.5 37.4 1.0 CB B:ASP65 4.6 42.0 1.0 CB B:ASN63 4.6 41.8 1.0 N B:GLY64 4.6 44.4 1.0 N B:SER62 4.7 38.1 1.0 CG B:ASP69 4.7 32.7 1.0 CA B:ASP65 4.7 41.7 1.0 N B:GLY66 4.8 40.0 1.0 CA B:ASN63 4.8 41.9 1.0 C B:CYS68 4.8 31.0 1.0 C B:ASN63 4.8 42.0 1.0 C B:ASP65 4.9 40.9 1.0 CB B:GLU67 4.9 35.0 1.0

M.A.Liriano, K.M.Varney, K.G.Inman, R.Ishima, D.J.Weber. The Effects of Capz Peptide (TRTK12) on the Protein Dynamics of S100B and S100B D63N To Be Published.