Chlorine in PDB 6emx: X-Ray Structure of the N15'C Mutant of Glic in Complex with Bromoform

The structure of X-Ray Structure of the N15'C Mutant of Glic in Complex with Bromoform, PDB code: 6emx was solved by Z.Fourati, M.Delarue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.62 / 3.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	179.790, 133.322, 158.767, 90.00, 101.68, 90.00
R / Rfree (%)	24.6 / 26.8

The structure of X-Ray Structure of the N15'C Mutant of Glic in Complex with Bromoform also contains other interesting chemical elements:

Bromine	(Br)	18 atoms
Sodium	(Na)	6 atoms

The binding sites of Chlorine atom in the X-Ray Structure of the N15'C Mutant of Glic in Complex with Bromoform (pdb code 6emx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Structure of the N15'C Mutant of Glic in Complex with Bromoform, PDB code: 6emx:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the X-Ray Structure of the N15'C Mutant of Glic in Complex with Bromoform


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of the N15'C Mutant of Glic in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:0.3 occ:1.00 N A:PHE78 3.3 0.1 1.0 CG A:ARG85 3.6 0.1 1.0 N A:ARG85 3.6 0.1 1.0 CD2 A:PHE78 3.8 0.4 1.0 NH1 A:ARG85 3.9 0.8 1.0 CB A:PHE78 3.9 0.5 1.0 CA A:ALA84 4.0 0.8 1.0 CG2 A:VAL81 4.0 0.8 1.0 CA A:PHE78 4.1 0.1 1.0 CA A:ARG77 4.1 0.7 1.0 CB A:ARG85 4.1 0.4 1.0 C A:ARG77 4.2 0.8 1.0 O A:PHE78 4.2 0.5 1.0 C A:ALA84 4.3 0.1 1.0 CB A:ARG77 4.3 0.7 1.0 CG A:PHE78 4.3 0.7 1.0 CD A:ARG85 4.5 0.3 1.0 CA A:ARG85 4.5 0.8 1.0 CB A:ALA84 4.5 0.8 1.0 C A:PHE78 4.6 0.7 1.0 CZ A:ARG85 4.7 0.6 1.0 O A:ASN83 4.8 0.0 1.0 CE2 A:PHE78 4.9 0.0 1.0 NE A:ARG85 5.0 0.1 1.0

Chlorine binding site 2 out of 4 in the X-Ray Structure of the N15'C Mutant of Glic in Complex with Bromoform


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of the N15'C Mutant of Glic in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:0.5 occ:1.00 N B:PHE78 3.1 0.9 1.0 CB B:PHE78 3.8 0.9 1.0 CG2 B:VAL81 3.8 0.7 1.0 N B:ARG85 3.8 0.1 1.0 CD2 B:PHE78 3.9 0.3 1.0 CG B:ARG85 3.9 0.3 1.0 O B:PHE78 3.9 0.1 1.0 CA B:PHE78 3.9 0.6 1.0 CA B:ALA84 4.0 0.8 1.0 CA B:ARG77 4.0 0.7 1.0 C B:ARG77 4.1 0.6 1.0 NH1 B:ARG85 4.1 0.1 1.0 CB B:ARG77 4.2 0.5 1.0 CG B:PHE78 4.3 0.2 1.0 C B:PHE78 4.4 0.6 1.0 CB B:ARG85 4.4 0.9 1.0 C B:ALA84 4.5 0.1 1.0 CB B:ALA84 4.6 0.5 1.0 O B:ASN83 4.7 0.9 1.0 CA B:ARG85 4.8 0.2 1.0 CD B:ARG85 4.8 0.5 1.0 CG B:ARG77 4.9 0.6 1.0 CZ B:ARG85 5.0 0.5 1.0

Chlorine binding site 3 out of 4 in the X-Ray Structure of the N15'C Mutant of Glic in Complex with Bromoform


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of the N15'C Mutant of Glic in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl401 b:0.9 occ:1.00 N D:PHE78 3.0 0.7 1.0 O D:PHE78 3.7 0.5 1.0 CB D:PHE78 3.7 0.2 1.0 CG2 D:VAL81 3.7 0.1 1.0 CA D:PHE78 3.8 0.4 1.0 CA D:ARG77 3.9 1.0 1.0 CD2 D:PHE78 3.9 0.1 1.0 N D:ARG85 4.0 0.7 1.0 C D:ARG77 4.0 0.5 1.0 CB D:ARG77 4.0 0.6 1.0 CG D:ARG85 4.1 0.5 1.0 CA D:ALA84 4.1 0.9 1.0 NH1 D:ARG85 4.2 0.6 1.0 C D:PHE78 4.2 0.6 1.0 CG D:PHE78 4.4 0.1 1.0 CB D:ARG85 4.6 1.0 1.0 C D:ALA84 4.6 0.9 1.0 CB D:ALA84 4.7 0.0 1.0 O D:ASN83 4.8 0.3 1.0 CA D:ARG85 4.9 0.6 1.0 CD D:ARG85 4.9 0.8 1.0 CB D:VAL81 5.0 0.1 1.0 CG D:ARG77 5.0 0.3 1.0

Chlorine binding site 4 out of 4 in the X-Ray Structure of the N15'C Mutant of Glic in Complex with Bromoform


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Structure of the N15'C Mutant of Glic in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl401 b:0.6 occ:1.00 N E:PHE78 3.3 0.2 1.0 N E:ARG85 3.7 0.2 1.0 CG2 E:VAL81 3.8 0.9 1.0 CA E:ALA84 3.9 0.5 1.0 CG E:ARG85 3.9 0.3 1.0 CB E:PHE78 4.0 0.4 1.0 O E:PHE78 4.0 0.5 1.0 CD2 E:PHE78 4.1 0.8 1.0 CA E:PHE78 4.1 1.0 1.0 CA E:ARG77 4.2 0.2 1.0 C E:ARG77 4.3 0.8 1.0 NH1 E:ARG85 4.3 0.4 1.0 CB E:ARG77 4.3 0.7 1.0 C E:ALA84 4.4 0.2 1.0 CB E:ARG85 4.4 0.7 1.0 CB E:ALA84 4.4 1.0 1.0 CG E:PHE78 4.5 0.5 1.0 C E:PHE78 4.6 0.1 1.0 O E:ASN83 4.6 0.7 1.0 CA E:ARG85 4.7 0.1 1.0 CD E:ARG85 4.9 0.7 1.0 N E:ALA84 4.9 0.1 1.0 CG E:ARG77 5.0 0.8 1.0

Z.Fourati, R.J.Howard, S.A.Heusser, H.Hu, R.R.Ruza, L.Sauguet, E.Lindahl, M.Delarue. Structural Basis For A Bimodal Allosteric Mechanism of General Anesthetic Modulation in Pentameric Ligand-Gated Ion Channels. Cell Rep V. 23 993 2018.
ISSN: ESSN 2211-1247
PubMed: 29694907
DOI: 10.1016/J.CELREP.2018.03.108