Calcium in PDB 5v02: A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa

The structure of A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa, PDB code: 5v02 was solved by S.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.02 / 1.78
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	77.762, 66.554, 65.131, 90.00, 94.27, 90.00
R / Rfree (%)	19.4 / 21.5

The structure of A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Calcium atom in the A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa (pdb code 5v02). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa, PDB code: 5v02:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa within 5.0Å range: probe atom residue distance (Å) B Occ R:Ca203 b:73.4 occ:1.00 OD1 R:ASN60 2.5 67.7 1.0 O R:HOH323 2.5 59.0 1.0 OD1 R:ASP58 2.7 88.7 1.0 OE1 R:GLU67 2.8 52.5 1.0 OD1 R:ASP56 2.8 71.2 1.0 O R:THR62 2.8 50.3 1.0 CG R:ASN60 3.2 78.0 1.0 OE2 R:GLU67 3.3 69.2 1.0 ND2 R:ASN60 3.3 72.7 1.0 CD R:GLU67 3.4 72.9 1.0 CG R:ASP58 3.5 91.1 1.0 OD2 R:ASP58 3.7 98.9 1.0 C R:THR62 3.7 50.6 1.0 CG R:ASP56 3.8 69.9 1.0 N R:ASP64 4.0 49.3 1.0 OG1 R:THR62 4.0 52.8 1.0 CG R:ASP64 4.0 65.0 1.0 OD2 R:ASP64 4.1 70.7 1.0 CB R:ASP64 4.4 54.8 1.0 OD1 R:ASP64 4.4 63.3 1.0 CA R:ILE63 4.4 46.1 1.0 N R:ILE63 4.5 46.2 1.0 C R:ILE63 4.5 51.8 1.0 OD2 R:ASP56 4.6 73.5 1.0 CA R:THR62 4.7 46.9 1.0 N R:THR62 4.7 48.5 1.0 CB R:ASN60 4.7 62.0 1.0 CB R:ASP56 4.7 62.1 1.0 CA R:ASP64 4.8 50.7 1.0 CG R:GLU67 4.9 61.0 1.0 N R:ASN60 4.9 64.2 1.0 CB R:THR62 4.9 52.7 1.0 CB R:ASP58 5.0 81.3 1.0

Calcium binding site 2 out of 2 in the A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa within 5.0Å range: probe atom residue distance (Å) B Occ R:Ca204 b:77.4 occ:1.00 OD1 R:ASP24 2.1 69.9 1.0 O R:THR26 2.2 50.8 1.0 OD1 R:ASP20 2.2 63.5 1.0 OE2 R:GLU31 2.3 55.3 1.0 OE1 R:GLU31 2.4 57.2 1.0 CD R:GLU31 2.7 62.4 1.0 O R:HOH331 2.7 67.5 1.0 CG R:ASP24 3.3 72.4 1.0 CG R:ASP20 3.3 64.6 1.0 C R:THR26 3.4 50.3 1.0 OD1 R:ASP22 3.6 85.2 1.0 OD2 R:ASP24 3.9 79.7 1.0 CG R:ASP22 3.9 83.6 1.0 OD2 R:ASP22 4.0 89.0 1.0 N R:THR26 4.0 54.4 1.0 CA R:ASP20 4.0 53.9 1.0 N R:ASP24 4.0 65.9 1.0 CB R:ASP20 4.1 57.4 1.0 OG1 R:THR26 4.1 56.7 1.0 OD2 R:ASP20 4.2 68.2 1.0 CG R:GLU31 4.2 46.2 1.0 CA R:THR26 4.2 50.8 1.0 N R:ILE27 4.3 42.2 1.0 C R:ASP20 4.4 63.9 1.0 CB R:ASP24 4.4 65.0 1.0 CA R:ILE27 4.5 37.8 1.0 N R:GLY23 4.5 70.9 1.0 N R:LYS21 4.5 62.0 1.0 N R:ASP22 4.6 69.0 1.0 CA R:ASP24 4.6 64.9 1.0 N R:GLY25 4.7 61.8 1.0 C R:ASP24 4.8 66.7 1.0 CB R:THR26 4.8 58.2 1.0 N R:THR28 5.0 36.8 1.0

L.T.Cho, A.J.Alexandrou, R.Torella, J.Knafels, J.Hobbs, T.Taylor, A.Loucif, A.Konopacka, S.Bell, E.B.Stevens, J.Pandit, R.Horst, J.M.Withka, D.C.Pryde, S.Liu, G.T.Young. An Intracellular Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Multiple Chemotypes. Structure V. 26 533 2018.
ISSN: ISSN 1878-4186
PubMed: 29576321
DOI: 10.1016/J.STR.2018.02.017