Chlorine in PDB 6bkk: Influenza A M2 Transmembrane Domain Bound to Amantadine

The structure of Influenza A M2 Transmembrane Domain Bound to Amantadine, PDB code: 6bkk was solved by J.L.Thomaston, W.F.Degrado, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.29 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.220, 52.050, 48.720, 90.00, 108.17, 90.00
R / Rfree (%)	22.7 / 27

The binding sites of Chlorine atom in the Influenza A M2 Transmembrane Domain Bound to Amantadine (pdb code 6bkk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Influenza A M2 Transmembrane Domain Bound to Amantadine, PDB code: 6bkk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Influenza A M2 Transmembrane Domain Bound to Amantadine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Influenza A M2 Transmembrane Domain Bound to Amantadine within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl101 b:12.1 occ:1.00 OG C:SER23 2.9 15.7 1.0 OG D:SER23 3.0 17.7 1.0 OG A:SER23 3.0 13.1 1.0 OG B:SER23 3.2 16.7 1.0 O C:HOH201 3.4 12.2 1.0 CB C:SER23 3.5 13.6 1.0 CB D:SER23 3.6 14.9 1.0 CB A:SER23 3.6 13.4 1.0 CB B:SER23 3.6 12.4 1.0 CA C:SER23 4.0 16.8 1.0 O C:SER22 4.0 14.5 1.0 CA A:SER23 4.0 17.2 1.0 CA D:SER23 4.0 15.0 1.0 CA B:SER23 4.1 14.5 1.0 O A:SER22 4.1 23.3 1.0 O D:SER22 4.2 17.5 1.0 O B:SER22 4.3 17.0 1.0 CG1 D:VAL27 4.4 7.3 1.0 CG1 A:VAL27 4.5 8.9 1.0 CG1 C:VAL27 4.7 10.4 1.0 CG1 B:VAL27 4.7 8.2 1.0 C C:SER22 4.8 19.7 1.0 N C:SER23 4.8 18.9 1.0 C A:SER22 4.9 18.0 1.0 N A:SER23 4.9 19.1 1.0 N D:SER23 4.9 16.4 1.0 C D:SER22 4.9 23.3 1.0 N B:SER23 5.0 17.2 1.0 N B:ASP24 5.0 16.5 1.0

Chlorine binding site 2 out of 2 in the Influenza A M2 Transmembrane Domain Bound to Amantadine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Influenza A M2 Transmembrane Domain Bound to Amantadine within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl101 b:11.9 occ:1.00 OG H:SER23 2.9 13.7 1.0 OG G:SER23 3.0 11.6 1.0 O G:HOH101 3.1 13.2 1.0 OG F:SER23 3.1 12.5 1.0 OG E:SER23 3.2 11.8 1.0 CB H:SER23 3.5 16.3 1.0 CB G:SER23 3.6 11.7 1.0 CB F:SER23 3.7 10.8 1.0 CB E:SER23 3.7 15.5 1.0 O G:SER22 3.9 13.6 1.0 O H:SER22 3.9 14.9 1.0 CA G:SER23 3.9 17.1 1.0 CA H:SER23 3.9 13.2 1.0 O E:SER22 4.1 23.1 1.0 CA F:SER23 4.1 8.9 1.0 CA E:SER23 4.1 14.2 1.0 O F:SER22 4.3 13.2 1.0 CG1 H:VAL27 4.5 7.3 1.0 CG1 E:VAL27 4.6 10.0 1.0 CG1 G:VAL27 4.7 10.7 1.0 C H:SER22 4.7 19.5 1.0 C G:SER22 4.7 18.4 1.0 CG1 F:VAL27 4.8 9.0 1.0 N H:SER23 4.8 15.5 1.0 N G:SER23 4.8 18.4 1.0 N G:ASP24 4.9 16.9 1.0 C E:SER22 4.9 20.3 1.0

J.L.Thomaston, N.F.Polizzi, A.Konstantinidi, J.Wang, A.Kolocouris, W.F.Degrado. Inhibitors of the M2 Proton Channel Engage and Disrupt Transmembrane Networks of Hydrogen-Bonded Waters. J. Am. Chem. Soc. V. 140 15219 2018.
ISSN: ESSN 1520-5126
PubMed: 30165017
DOI: 10.1021/JACS.8B06741