Chlorine in PDB 6yuo: Capsule O-Acetyltransferase of Neisseria Meningitidis Serogroup A in Complex with Caged Gadolinium

The structure of Capsule O-Acetyltransferase of Neisseria Meningitidis Serogroup A in Complex with Caged Gadolinium, PDB code: 6yuo was solved by J.T.Cramer, T.Fiebig, R.Fedorov, M.Muehlenhoff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.87 / 2.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	132.930, 132.930, 69.270, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 21.9

The structure of Capsule O-Acetyltransferase of Neisseria Meningitidis Serogroup A in Complex with Caged Gadolinium also contains other interesting chemical elements:

Gadolinium

(Gd)

2 atoms

The binding sites of Chlorine atom in the Capsule O-Acetyltransferase of Neisseria Meningitidis Serogroup A in Complex with Caged Gadolinium (pdb code 6yuo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Capsule O-Acetyltransferase of Neisseria Meningitidis Serogroup A in Complex with Caged Gadolinium, PDB code: 6yuo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Capsule O-Acetyltransferase of Neisseria Meningitidis Serogroup A in Complex with Caged Gadolinium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Capsule O-Acetyltransferase of Neisseria Meningitidis Serogroup A in Complex with Caged Gadolinium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:53.2 occ:1.00 OG A:SER114 2.9 42.3 1.0 N A:PHE40 3.2 45.5 1.0 CB A:PHE40 3.3 62.9 1.0 N A:LYS115 3.4 41.8 1.0 CB A:SER114 3.4 42.4 1.0 CB A:LYS115 3.6 43.3 1.0 NH1 A:ARG148 3.7 52.9 1.0 CB A:ALA39 3.8 40.6 1.0 CA A:PHE40 3.8 50.2 1.0 CG A:PHE40 4.0 57.1 1.0 CD2 A:PHE40 4.0 59.1 1.0 OH A:TYR144 4.1 55.8 1.0 CA A:LYS115 4.1 48.4 1.0 CE2 A:TYR144 4.2 46.0 1.0 C A:ALA39 4.2 46.2 1.0 CA A:ALA39 4.3 47.0 1.0 C A:SER114 4.4 46.1 1.0 O A:PHE40 4.4 53.0 1.0 CA A:SER114 4.5 42.2 1.0 CZ A:TYR144 4.6 50.2 1.0 C A:PHE40 4.7 56.9 1.0 O A:SER113 4.8 44.9 1.0 CZ A:ARG148 4.9 61.8 1.0 NE2 A:GLN138 4.9 43.8 1.0 CG A:LYS115 5.0 43.4 1.0

Chlorine binding site 2 out of 2 in the Capsule O-Acetyltransferase of Neisseria Meningitidis Serogroup A in Complex with Caged Gadolinium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Capsule O-Acetyltransferase of Neisseria Meningitidis Serogroup A in Complex with Caged Gadolinium within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:59.8 occ:1.00 OG B:SER114 3.1 53.6 1.0 N B:PHE40 3.2 41.1 1.0 CB B:PHE40 3.4 50.7 1.0 CB B:SER114 3.5 51.7 1.0 N B:LYS115 3.6 46.1 1.0 NH1 B:ARG148 3.7 58.8 1.0 CB B:LYS115 3.7 43.9 1.0 CB B:ALA39 3.7 40.7 1.0 CD2 B:PHE40 3.8 53.7 1.0 CA B:PHE40 3.9 49.5 1.0 CG B:PHE40 4.0 51.4 1.0 OH B:TYR144 4.1 71.1 1.0 CE2 B:TYR144 4.2 56.1 1.0 C B:ALA39 4.2 46.8 1.0 CA B:LYS115 4.3 46.3 1.0 CA B:ALA39 4.3 47.6 1.0 O B:PHE40 4.4 51.7 1.0 C B:SER114 4.6 50.9 1.0 CZ B:TYR144 4.6 61.9 1.0 C B:PHE40 4.7 48.6 1.0 CA B:SER114 4.7 50.9 1.0 CZ B:ARG148 4.8 66.7 1.0 CE2 B:PHE40 4.9 59.7 1.0 CG B:LYS115 4.9 45.0 1.0 NE2 B:GLN138 5.0 44.5 1.0

T.Fiebig, J.T.Cramer, A.Bethe, P.Baruch, U.Curth, J.I.Fuhring, F.F.R.Buettner, U.Vogel, M.Schubert, R.Fedorov, M.Muhlenhoff. Structural and Mechanistic Basis of Capsule O-Acetylation in Neisseria Meningitidis Serogroup A. Nat Commun V. 11 4723 2020.
ISSN: ESSN 2041-1723
PubMed: 32948778
DOI: 10.1038/S41467-020-18464-Y