Chlorine in PDB 6bmz: Influenza A M2 Transmembrane Domain Bound to A Spiroadamantane Inhibitor

The structure of Influenza A M2 Transmembrane Domain Bound to A Spiroadamantane Inhibitor, PDB code: 6bmz 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)	58.59 / 2.63
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.620, 72.590, 99.250, 90.00, 90.00, 90.00
R / Rfree (%)	22.6 / 27.7

The binding sites of Chlorine atom in the Influenza A M2 Transmembrane Domain Bound to A Spiroadamantane Inhibitor (pdb code 6bmz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Influenza A M2 Transmembrane Domain Bound to A Spiroadamantane Inhibitor, PDB code: 6bmz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Influenza A M2 Transmembrane Domain Bound to A Spiroadamantane Inhibitor


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 A Spiroadamantane Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl101 b:45.4 occ:1.00 NE1 C:TRP41 3.9 19.0 1.0 NE1 D:TRP41 4.1 23.9 1.0 NE1 A:TRP41 4.1 21.9 1.0 O D:HOH202 4.2 37.9 1.0 NE1 B:TRP41 4.3 14.2 1.0 CD1 C:TRP41 4.3 22.0 1.0 CD1 D:TRP41 4.5 22.2 1.0 CD1 A:TRP41 4.6 18.4 1.0 NE D:ARG45 4.6 32.7 1.0 NE A:ARG45 4.7 45.7 1.0 CD1 B:TRP41 4.7 15.4 1.0 O C:HOH106 4.9 43.4 1.0 CZ D:ARG45 4.9 36.8 1.0 CD D:ARG45 4.9 26.9 1.0

Chlorine binding site 2 out of 4 in the Influenza A M2 Transmembrane Domain Bound to A Spiroadamantane Inhibitor


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 A Spiroadamantane Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl101 b:58.6 occ:1.00 NH1 G:ARG45 3.8 56.3 1.0 CZ G:ARG45 3.9 62.8 1.0 NE1 G:TRP41 4.0 27.6 1.0 NE1 F:TRP41 4.1 20.1 1.0 NE G:ARG45 4.1 47.8 1.0 CD G:ARG45 4.2 38.9 1.0 O H:HOH103 4.3 42.6 1.0 OD2 F:ASP44 4.4 42.0 1.0 CD1 F:TRP41 4.5 19.8 1.0 NH2 G:ARG45 4.6 63.8 1.0 NH2 E:ARG45 4.8 50.0 1.0 CD1 G:TRP41 4.9 29.8 1.0 CE2 G:TRP41 4.9 28.6 1.0

Chlorine binding site 3 out of 4 in the Influenza A M2 Transmembrane Domain Bound to A Spiroadamantane Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Influenza A M2 Transmembrane Domain Bound to A Spiroadamantane Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl101 b:39.1 occ:1.00 NE1 K:TRP41 3.9 29.4 1.0 NE1 J:TRP41 3.9 25.4 1.0 NH2 I:ARG45 4.0 60.6 1.0 NE1 L:TRP41 4.0 30.7 1.0 NE1 I:TRP41 4.2 36.0 1.0 CZ I:ARG45 4.4 49.4 1.0 CD1 K:TRP41 4.4 29.7 1.0 CD1 J:TRP41 4.4 27.5 1.0 NH2 K:ARG45 4.4 47.4 1.0 CD1 L:TRP41 4.5 34.2 1.0 O I:HOH201 4.5 63.1 1.0 CZ K:ARG45 4.6 54.3 1.0 CD1 I:TRP41 4.6 29.6 1.0 NH1 J:ARG45 4.8 58.0 1.0 NH1 I:ARG45 4.8 47.3 1.0 NE K:ARG45 4.8 42.0 1.0 NE I:ARG45 4.9 45.1 1.0

Chlorine binding site 4 out of 4 in the Influenza A M2 Transmembrane Domain Bound to A Spiroadamantane Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Influenza A M2 Transmembrane Domain Bound to A Spiroadamantane Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ P:Cl102 b:70.5 occ:1.00 NE1 P:TRP41 3.9 25.0 1.0 CD P:ARG45 3.9 44.0 1.0 NE1 O:TRP41 4.1 28.6 1.0 OD2 O:ASP44 4.3 27.7 1.0 NE P:ARG45 4.3 37.9 1.0 CD1 O:TRP41 4.3 32.2 1.0 NH1 N:ARG45 4.7 48.0 1.0 CD1 P:TRP41 4.8 30.4 1.0 CE2 P:TRP41 4.9 25.2 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