Sodium in PDB 7amd: In Situ Assembly of Choline Acetyltransferase Ligands By A Hydrothiolation Reaction Reveals Key Determinants For Inhibitor Design

All present enzymatic activity of In Situ Assembly of Choline Acetyltransferase Ligands By A Hydrothiolation Reaction Reveals Key Determinants For Inhibitor Design:
2.3.1.6;

The structure of In Situ Assembly of Choline Acetyltransferase Ligands By A Hydrothiolation Reaction Reveals Key Determinants For Inhibitor Design, PDB code: 7amd was solved by A.Allgardsson, F.J.Ekstrom, D.Wiktelius, T.Bergstrom, N.Hoster, C.Akfur, N.Forsgren, C.Lejon, M.Hedenstrom, A.Linusson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.92 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.614, 71.836, 169.597, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 21

The binding sites of Sodium atom in the In Situ Assembly of Choline Acetyltransferase Ligands By A Hydrothiolation Reaction Reveals Key Determinants For Inhibitor Design (pdb code 7amd). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the In Situ Assembly of Choline Acetyltransferase Ligands By A Hydrothiolation Reaction Reveals Key Determinants For Inhibitor Design, PDB code: 7amd:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the In Situ Assembly of Choline Acetyltransferase Ligands By A Hydrothiolation Reaction Reveals Key Determinants For Inhibitor Design


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of In Situ Assembly of Choline Acetyltransferase Ligands By A Hydrothiolation Reaction Reveals Key Determinants For Inhibitor Design within 5.0Å range: probe atom residue distance (Å) B Occ A:Na702 b:45.7 occ:1.00 O A:HOH959 2.4 34.5 1.0 O A:HOH872 2.7 22.1 1.0 OD1 A:ASP450 2.9 28.0 1.0 OD1 A:ASN504 3.0 25.0 1.0 CB A:ASP503 3.4 21.1 1.0 CA A:ASP450 3.6 23.4 1.0 N A:ASN451 3.7 23.0 1.0 CG A:ASN504 3.8 24.9 1.0 C A:ASP450 3.9 23.2 1.0 CG A:ASP450 4.0 27.2 1.0 N A:ASN504 4.0 22.3 1.0 O A:VAL449 4.2 23.7 1.0 CB A:ASN451 4.2 22.3 1.0 NE1 A:TRP80 4.2 17.6 1.0 CD1 A:TRP80 4.3 25.3 1.0 CG A:ASP503 4.3 32.5 1.0 C A:ASP503 4.3 22.9 1.0 ND2 A:ASN504 4.3 20.1 1.0 OD2 A:ASP503 4.4 36.4 1.0 CB A:ASP450 4.4 24.7 1.0 CA A:ASP503 4.5 20.4 1.0 CA A:ASN451 4.5 23.8 1.0 CA A:ASN504 4.6 22.0 1.0 N A:ASP450 4.6 19.0 1.0 C A:VAL449 4.7 23.4 1.0 CB A:ASN504 4.8 24.3 1.0 O A:ASP450 4.8 28.3 1.0 CE1 A:TYR436 4.8 26.6 1.0 OH A:TYR436 4.9 30.9 1.0 OD2 A:ASP450 5.0 27.7 1.0 O A:ASP503 5.0 22.6 1.0

Sodium binding site 2 out of 2 in the In Situ Assembly of Choline Acetyltransferase Ligands By A Hydrothiolation Reaction Reveals Key Determinants For Inhibitor Design


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of In Situ Assembly of Choline Acetyltransferase Ligands By A Hydrothiolation Reaction Reveals Key Determinants For Inhibitor Design within 5.0Å range: probe atom residue distance (Å) B Occ A:Na703 b:22.7 occ:1.00 OG1 A:THR584 2.2 27.7 1.0 O A:THR584 2.3 24.0 1.0 O A:CYS581 2.4 24.5 1.0 O A:PHE578 2.5 19.6 1.0 O A:HOH954 2.8 30.4 1.0 C A:THR584 3.0 25.5 1.0 CB A:THR584 3.3 23.2 1.0 C A:PHE578 3.5 24.5 1.0 CA A:THR584 3.5 26.4 1.0 C A:CYS581 3.6 26.5 1.0 N A:THR584 3.7 25.5 1.0 CA A:HIS579 3.9 23.1 1.0 N A:SER585 3.9 22.9 1.0 N A:HIS579 4.1 20.1 1.0 OG A:SER577 4.1 17.7 1.0 C A:HIS579 4.2 24.0 1.0 O A:HIS579 4.2 23.7 1.0 N A:CYS581 4.2 22.2 1.0 CA A:CYS581 4.3 25.9 1.0 CB A:CYS581 4.3 27.7 1.0 CA A:SER585 4.3 23.8 1.0 N A:PHE578 4.4 17.8 1.0 CG2 A:THR584 4.5 28.1 1.0 CA A:PHE578 4.6 26.4 1.0 N A:ALA582 4.7 23.4 1.0 O A:HOH874 4.7 16.8 1.0 CB A:SER577 4.8 18.0 1.0 C A:ALA583 4.8 34.1 1.0 C A:ALA582 4.9 23.8 1.0 CA A:ALA582 4.9 24.3 1.0 OD2 A:ASP392 4.9 30.4 1.0 O A:HOH977 4.9 43.2 1.0 N A:SER580 5.0 27.1 1.0

D.Wiktelius, A.Allgardsson, T.Bergstrom, N.Hoster, C.Akfur, N.Forsgren, C.Lejon, M.Hedenstrom, A.Linusson, F.Ekstrom. In Situ Assembly of Choline Acetyltransferase Ligands By A Hydrothiolation Reaction Reveals Key Determinants For Inhibitor Design. Angew.Chem.Int.Ed.Engl. 2020.
ISSN: ESSN 1521-3773
PubMed: 33079431
DOI: 10.1002/ANIE.202011989