Sodium in PDB 5a8e: Thermostabilised BETA1-Adrenoceptor with Rationally Designed Inverse Agonist 7-Methylcyanopindolol Bound

The structure of Thermostabilised BETA1-Adrenoceptor with Rationally Designed Inverse Agonist 7-Methylcyanopindolol Bound, PDB code: 5a8e was solved by T.Sato, J.G.Baker, T.Warne, G.A.Brown, M.Congreve, A.G.W.Leslie, C.G.Tate, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.79 / 2.40
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	53.019, 61.777, 95.561, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 24.8

The binding sites of Sodium atom in the Thermostabilised BETA1-Adrenoceptor with Rationally Designed Inverse Agonist 7-Methylcyanopindolol Bound (pdb code 5a8e). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Thermostabilised BETA1-Adrenoceptor with Rationally Designed Inverse Agonist 7-Methylcyanopindolol Bound, PDB code: 5a8e:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Thermostabilised BETA1-Adrenoceptor with Rationally Designed Inverse Agonist 7-Methylcyanopindolol Bound


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Thermostabilised BETA1-Adrenoceptor with Rationally Designed Inverse Agonist 7-Methylcyanopindolol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Na401 b:45.2 occ:1.00 O A:HOH3014 2.3 32.7 1.0 O A:CYS198 2.3 30.5 1.0 O A:HOH3015 2.3 45.1 1.0 O A:ASP195 2.5 37.7 1.0 O A:CYS192 2.6 34.6 1.0 O A:HOH3009 2.7 33.8 1.0 C A:CYS198 3.5 31.3 1.0 C A:ASP195 3.6 38.7 1.0 C A:CYS192 3.7 34.9 1.0 O A:HOH3013 3.7 45.5 1.0 CA A:TYR193 4.1 35.0 1.0 O A:TYR193 4.1 36.7 1.0 CA A:CYS198 4.2 32.8 1.0 CA A:PRO196 4.2 38.0 1.0 N A:CYS198 4.3 33.0 1.0 C A:TYR193 4.3 36.4 1.0 CB A:CYS198 4.3 33.1 1.0 N A:TYR193 4.3 34.8 1.0 N A:PRO196 4.4 39.1 1.0 O A:HOH3017 4.5 33.4 1.0 SG A:CYS192 4.5 35.3 1.0 C A:PRO196 4.5 35.6 1.0 N A:CYS199 4.5 30.6 1.0 N A:ASP195 4.6 38.3 1.0 O A:PRO196 4.6 34.6 1.0 CA A:ASP195 4.7 38.1 1.0 CA A:CYS199 4.8 30.9 1.0 CA A:CYS192 4.8 34.8 1.0 SG A:CYS114 4.9 27.9 1.0

Sodium binding site 2 out of 2 in the Thermostabilised BETA1-Adrenoceptor with Rationally Designed Inverse Agonist 7-Methylcyanopindolol Bound


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Thermostabilised BETA1-Adrenoceptor with Rationally Designed Inverse Agonist 7-Methylcyanopindolol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Na402 b:48.2 occ:1.00 O A:HOH3003 2.1 37.0 1.0 O A:HOH3022 2.3 42.2 1.0 OG A:SER128 2.5 19.9 1.0 O A:HOH3004 2.6 52.5 1.0 OD1 A:ASP87 2.6 34.0 1.0 CB A:SER128 3.4 19.7 1.0 O A:HOH3025 3.5 24.1 1.0 CG A:ASP87 3.8 34.3 1.0 O A:HOH3023 4.1 25.9 1.0 OG A:SER336 4.1 30.3 1.0 CB A:ALA86 4.1 29.3 1.0 O A:CYS124 4.2 22.8 1.0 OD1 A:ASN335 4.2 26.7 1.0 N A:ASP87 4.3 29.5 1.0 CE1 A:PHE299 4.4 20.6 1.0 OD2 A:ASP87 4.4 37.3 1.0 C A:ALA86 4.5 29.2 1.0 CA A:ASP87 4.6 31.2 1.0 O A:LEU83 4.7 25.1 1.0 O A:ALA86 4.8 30.4 1.0 CA A:SER128 4.8 19.7 1.0 CB A:ASP87 4.8 32.5 1.0 C A:CYS124 4.9 22.3 1.0 CA A:ALA86 5.0 29.1 1.0

T.Sato, J.Baker, T.Warne, G.Brown, A.Leslie, M.Congreve, C.Tate. Pharmacological Analysis and Structure Determination of 7-Methylcyanopindolol-Bound BETA1-Adrenergic Receptor. Mol.Pharmacol. V. 88 1024 2015.
ISSN: ISSN 0026-895X
PubMed: 26385885
DOI: 10.1124/MOL.115.101030