Calcium in PDB 5csi: S100B-RSK1 Crystal Structure A'

All present enzymatic activity of S100B-RSK1 Crystal Structure A':
2.7.11.1;

The structure of S100B-RSK1 Crystal Structure A', PDB code: 5csi was solved by G.Gogl, L.Nyitray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.65 / 2.13
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.310, 38.570, 173.410, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 25

The binding sites of Calcium atom in the S100B-RSK1 Crystal Structure A' (pdb code 5csi). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the S100B-RSK1 Crystal Structure A', PDB code: 5csi:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the S100B-RSK1 Crystal Structure A'


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of S100B-RSK1 Crystal Structure A' within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca101 b:69.8 occ:1.00 O A:HOH204 2.3 65.2 1.0 O A:ASP23 2.3 89.7 1.0 OE2 A:GLU31 2.3 78.0 1.0 OE1 A:GLU31 2.4 75.4 1.0 O A:LYS26 2.4 67.7 1.0 O A:SER18 2.4 86.0 1.0 O A:GLU21 2.5 88.9 1.0 CD A:GLU31 2.7 74.2 1.0 C A:SER18 3.4 87.6 1.0 C A:ASP23 3.5 92.9 1.0 C A:LYS26 3.6 75.4 1.0 C A:GLU21 3.7 99.7 1.0 CA A:SER18 3.9 74.9 1.0 N A:ASP23 4.1 85.1 1.0 N A:GLU21 4.2 93.9 1.0 CG A:GLU31 4.2 69.9 1.0 C A:GLY22 4.3 92.1 1.0 CA A:ASP23 4.3 90.0 1.0 N A:LYS24 4.4 88.3 1.0 N A:LYS26 4.4 78.9 1.0 CA A:LYS24 4.4 80.0 1.0 N A:LYS28 4.5 73.1 1.0 CA A:LEU27 4.5 81.1 1.0 N A:LEU27 4.5 68.8 1.0 CA A:GLU21 4.5 0.4 1.0 CB A:SER18 4.5 70.9 1.0 CA A:LYS26 4.5 78.0 1.0 N A:GLY19 4.6 82.8 1.0 O A:GLY22 4.6 0.7 1.0 N A:GLY22 4.6 90.1 1.0 O A:TYR17 4.7 75.2 1.0 OE2 A:GLU67 4.7 91.6 1.0 CA A:GLY22 4.7 95.0 1.0 N A:ARG20 4.7 93.0 1.0 CB A:ASP23 4.8 98.2 1.0 C A:LYS24 4.8 86.8 1.0 CG A:LYS28 4.9 72.3 1.0 C A:LEU27 4.9 75.2 1.0 C A:GLY19 5.0 95.3 1.0 CA A:GLY19 5.0 88.3 1.0 CB A:GLU31 5.0 66.1 1.0

Calcium binding site 2 out of 4 in the S100B-RSK1 Crystal Structure A'


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of S100B-RSK1 Crystal Structure A' within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca102 b:69.2 occ:1.00 OD1 A:ASP63 2.2 76.1 1.0 O A:GLU67 2.2 70.1 1.0 OD1 A:ASP61 2.3 78.2 1.0 OD2 A:ASP63 2.4 87.1 1.0 OD1 A:ASP65 2.4 69.2 1.0 OE1 A:GLU72 2.4 58.8 1.0 CG A:ASP63 2.6 75.1 1.0 OE2 A:GLU72 2.7 70.3 1.0 CD A:GLU72 2.9 61.0 1.0 CG A:ASP65 3.2 69.6 1.0 OD2 A:ASP65 3.4 69.5 1.0 C A:GLU67 3.4 68.5 1.0 CG A:ASP61 3.5 79.1 1.0 CB A:ASP63 4.0 70.7 1.0 N A:ASP69 4.1 61.3 1.0 N A:GLU67 4.1 81.4 1.0 OD2 A:ASP61 4.1 89.5 1.0 N A:CYS68 4.3 73.5 1.0 CA A:CYS68 4.3 72.5 1.0 CA A:GLU67 4.3 75.8 1.0 CG A:GLU72 4.4 59.5 1.0 N A:ASP65 4.5 91.8 1.0 CB A:ASP65 4.5 73.8 1.0 N A:ASP63 4.5 73.5 1.0 CB A:ASP61 4.6 74.6 1.0 CA A:ASP61 4.6 69.1 1.0 C A:CYS68 4.6 67.9 1.0 CA A:ASP63 4.8 83.8 1.0 CB A:ASP69 4.8 61.3 1.0 CG A:ASP69 4.8 72.3 1.0 OD1 A:ASP69 4.8 74.5 1.0 N A:GLY64 4.8 89.7 1.0 CB A:GLU67 4.9 78.8 1.0 N A:ASN62 4.9 72.8 1.0 N A:GLY66 4.9 72.7 1.0 CA A:ASP65 4.9 83.6 1.0

Calcium binding site 3 out of 4 in the S100B-RSK1 Crystal Structure A'


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of S100B-RSK1 Crystal Structure A' within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca101 b:39.3 occ:1.00 O B:HOH218 2.0 35.8 1.0 O B:GLU21 2.4 38.9 1.0 O B:ASP23 2.4 43.4 1.0 OE1 B:GLU31 2.4 38.4 1.0 O B:LYS26 2.5 35.3 1.0 O B:SER18 2.5 42.3 1.0 OE2 B:GLU31 2.5 36.6 1.0 CD B:GLU31 2.8 42.3 1.0 C B:SER18 3.5 40.4 1.0 C B:ASP23 3.5 42.2 1.0 C B:GLU21 3.6 45.3 1.0 C B:LYS26 3.7 46.2 1.0 CA B:SER18 4.0 37.4 1.0 N B:ASP23 4.1 40.9 1.0 N B:GLU21 4.1 38.8 1.0 C B:GLY22 4.3 41.3 1.0 CG B:GLU31 4.3 37.8 1.0 CA B:ASP23 4.3 41.1 1.0 CA B:GLU21 4.4 39.3 1.0 N B:LYS24 4.4 40.3 1.0 CA B:LYS24 4.4 45.0 1.0 N B:LYS26 4.4 36.2 1.0 N B:LYS28 4.4 36.6 1.0 OE1 B:GLU67 4.5 53.5 1.0 CA B:LEU27 4.5 44.6 1.0 N B:GLY22 4.5 38.7 1.0 N B:LEU27 4.5 41.3 1.0 CA B:LYS26 4.6 43.0 1.0 N B:GLY19 4.6 46.5 1.0 CA B:GLY22 4.6 36.3 1.0 O B:GLY22 4.6 36.9 1.0 O B:TYR17 4.7 39.3 1.0 CB B:SER18 4.7 43.6 1.0 CB B:ASP23 4.7 34.1 1.0 C B:LYS24 4.7 54.6 1.0 N B:ARG20 4.8 38.6 1.0 CB B:GLU21 4.9 44.4 1.0 CD B:LYS28 4.9 55.4 1.0 C B:LEU27 4.9 39.0 1.0 O B:HOH202 4.9 55.2 1.0 C B:GLY19 5.0 37.6 1.0

Calcium binding site 4 out of 4 in the S100B-RSK1 Crystal Structure A'


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of S100B-RSK1 Crystal Structure A' within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca102 b:48.1 occ:1.00 OD1 B:ASP61 2.3 52.2 1.0 OD1 B:ASP63 2.3 56.7 1.0 O B:HOH213 2.4 54.7 1.0 O B:GLU67 2.4 59.5 1.0 OD1 B:ASP65 2.5 51.2 1.0 OE1 B:GLU72 2.6 44.7 1.0 OE2 B:GLU72 2.6 52.3 1.0 CD B:GLU72 2.9 46.1 1.0 CG B:ASP63 3.2 68.8 1.0 CG B:ASP65 3.3 59.2 1.0 OD2 B:ASP63 3.5 69.6 1.0 C B:GLU67 3.5 50.0 1.0 CG B:ASP61 3.5 60.0 1.0 OD2 B:ASP65 3.6 55.9 1.0 CA B:ASP61 4.2 59.1 1.0 N B:GLU67 4.3 53.0 1.0 CB B:ASP61 4.3 61.5 1.0 N B:ASP65 4.3 65.6 1.0 N B:CYS68 4.3 52.3 1.0 N B:ASP69 4.3 48.5 1.0 N B:ASP63 4.4 78.7 1.0 OD2 B:ASP69 4.4 56.4 1.0 CA B:CYS68 4.4 50.6 1.0 CG B:GLU72 4.4 44.8 1.0 CA B:GLU67 4.4 43.9 1.0 OD2 B:ASP61 4.4 58.7 1.0 CB B:ASP65 4.5 62.8 1.0 CB B:ASP63 4.5 69.1 1.0 N B:ASN62 4.6 63.6 1.0 N B:GLY64 4.7 67.2 1.0 C B:ASP61 4.7 58.0 1.0 CG B:ASP69 4.8 51.6 1.0 CA B:ASP63 4.8 74.5 1.0 C B:CYS68 4.8 51.4 1.0 CA B:ASP65 4.9 68.6 1.0 N B:GLY66 4.9 60.4 1.0 C B:ASP63 4.9 65.0 1.0

G.Gogl, A.Alexa, B.Kiss, G.Katona, M.Kovacs, A.Bodor, A.Remenyi, L.Nyitray. Structural Basis of Ribosomal S6 Kinase 1 (RSK1) Inhibition By S100B Protein: Modulation of the Extracellular Signal-Regulated Kinase (Erk) Signaling Cascade in A Calcium-Dependent Way. J.Biol.Chem. V. 291 11 2016.
ISSN: ESSN 1083-351X
PubMed: 26527685
DOI: 10.1074/JBC.M115.684928