Chlorine in PDB 5mzq: X-Ray Structure of the M205W Mutant of Glic in Complex with Bromoform

The structure of X-Ray Structure of the M205W Mutant of Glic in Complex with Bromoform, PDB code: 5mzq 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)	19.84 / 2.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	181.969, 131.779, 160.404, 90.00, 102.93, 90.00
R / Rfree (%)	20.2 / 21.9

The structure of X-Ray Structure of the M205W Mutant of Glic in Complex with Bromoform also contains other interesting chemical elements:

Bromine	(Br)	15 atoms
Sodium	(Na)	6 atoms

The binding sites of Chlorine atom in the X-Ray Structure of the M205W Mutant of Glic in Complex with Bromoform (pdb code 5mzq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the X-Ray Structure of the M205W Mutant of Glic in Complex with Bromoform, PDB code: 5mzq:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the X-Ray Structure of the M205W 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 M205W Mutant of Glic in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:47.9 occ:1.00 O A:HOH539 3.0 54.9 1.0 N A:PHE78 3.3 45.4 1.0 O E:HOH536 3.4 60.2 1.0 NH1 A:ARG85 3.5 45.9 1.0 N A:ARG85 3.6 58.7 1.0 CD2 A:PHE78 3.7 55.4 1.0 CA A:ALA84 3.9 58.8 1.0 CG A:ARG85 3.9 55.7 1.0 CA A:ARG77 3.9 43.7 1.0 CB A:PHE78 3.9 47.9 1.0 C A:ARG77 4.1 47.6 1.0 CA A:PHE78 4.2 45.5 1.0 CB A:ARG77 4.2 42.9 1.0 CG2 A:VAL81 4.2 48.8 1.0 CB A:ARG85 4.2 55.2 1.0 C A:ALA84 4.3 63.7 1.0 CB A:ALA84 4.3 59.8 1.0 O A:PHE78 4.3 49.2 1.0 CG A:PHE78 4.3 51.3 1.0 CD A:ARG85 4.5 53.3 1.0 CA A:ARG85 4.5 58.0 1.0 CZ A:ARG85 4.6 62.8 1.0 CG A:ARG77 4.6 51.3 1.0 C A:PHE78 4.8 48.8 1.0 CE2 A:PHE78 4.8 59.7 1.0 O A:HOH571 4.8 72.2 1.0 NE A:ARG85 4.9 55.1 1.0

Chlorine binding site 2 out of 7 in the X-Ray Structure of the M205W 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 M205W Mutant of Glic in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:83.6 occ:1.00 N A:LEU180 3.2 47.2 1.0 OD1 A:ASN139 3.5 82.0 1.0 CB A:LEU180 3.8 47.1 1.0 CA A:ARG179 3.8 50.0 1.0 ND2 A:ASN139 3.8 85.7 1.0 C A:ARG179 4.0 51.4 1.0 CG A:ASN139 4.0 89.2 1.0 CA A:LEU180 4.1 46.7 1.0 CD A:ARG179 4.2 77.8 1.0 O A:ASP178 4.3 61.0 1.0 CB A:SER134 4.4 60.0 1.0 CB A:ARG179 4.4 48.1 1.0 CG A:ARG179 4.7 62.3 1.0 N A:ARG179 4.8 52.2 1.0 C A:ASP178 5.0 60.1 1.0

Chlorine binding site 3 out of 7 in the X-Ray Structure of the M205W 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 M205W Mutant of Glic in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:74.2 occ:1.00 N A:ALA175 3.5 46.6 1.0 CB A:ALA175 3.7 47.9 1.0 CA A:ALA175 4.1 46.5 1.0 CA A:PHE174 4.4 44.9 1.0 C A:PHE174 4.4 49.3 1.0 O A:ALA175 4.5 50.6 1.0 CB A:PHE174 4.7 46.2 1.0 C A:ALA175 4.8 51.9 1.0

Chlorine binding site 4 out of 7 in the X-Ray Structure of the M205W 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 M205W Mutant of Glic in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:47.2 occ:1.00 N B:PHE78 3.0 42.1 1.0 NH1 B:ARG85 3.4 45.0 1.0 CD2 B:PHE78 3.5 51.7 1.0 CB B:PHE78 3.6 45.4 1.0 CA B:ARG77 3.8 40.6 1.0 N B:ARG85 3.8 57.0 1.0 CA B:PHE78 3.9 43.1 1.0 C B:ARG77 3.9 45.1 1.0 CG2 B:VAL81 4.0 48.1 1.0 CG B:ARG85 4.0 53.2 1.0 CG B:PHE78 4.0 48.8 1.0 O B:PHE78 4.1 49.0 1.0 CB B:ARG77 4.1 38.1 1.0 CA B:ALA84 4.2 60.0 1.0 CB B:ARG85 4.3 51.6 1.0 CD B:ARG85 4.5 54.4 1.0 C B:PHE78 4.5 48.0 1.0 CZ B:ARG85 4.6 64.2 1.0 C B:ALA84 4.6 63.7 1.0 CG B:ARG77 4.6 46.6 1.0 CE2 B:PHE78 4.6 55.2 1.0 CB B:ALA84 4.7 61.3 1.0 CA B:ARG85 4.7 55.6 1.0 NE B:ARG85 4.9 60.0 1.0

Chlorine binding site 5 out of 7 in the X-Ray Structure of the M205W 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 5 of X-Ray Structure of the M205W Mutant of Glic in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl406 b:54.8 occ:1.00 O C:HOH527 3.0 40.9 1.0 N C:PHE78 3.4 45.4 1.0 N C:ARG85 3.4 57.1 1.0 NH1 C:ARG85 3.4 34.6 1.0 CD2 C:PHE78 3.5 51.6 1.0 CG C:ARG85 3.7 50.5 1.0 CB C:PHE78 3.8 46.3 1.0 CA C:ALA84 3.9 58.3 1.0 CB C:ARG85 4.0 52.8 1.0 CA C:ARG77 4.1 47.7 1.0 CG C:PHE78 4.1 48.7 1.0 C C:ALA84 4.2 62.1 1.0 CA C:PHE78 4.2 44.4 1.0 CG2 C:VAL81 4.2 52.2 1.0 C C:ARG77 4.2 50.1 1.0 CD C:ARG85 4.2 50.2 1.0 CA C:ARG85 4.3 56.2 1.0 CB C:ALA84 4.4 59.5 1.0 CB C:ARG77 4.4 48.6 1.0 O C:PHE78 4.5 47.3 1.0 CZ C:ARG85 4.5 55.4 1.0 CE2 C:PHE78 4.5 54.7 1.0 NE C:ARG85 4.8 45.9 1.0 CG C:ARG77 4.8 60.7 1.0 C C:PHE78 4.9 47.1 1.0

Chlorine binding site 6 out of 7 in the X-Ray Structure of the M205W 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 6 of X-Ray Structure of the M205W Mutant of Glic in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl406 b:55.8 occ:1.00 N D:PHE78 3.3 45.3 1.0 NH1 D:ARG85 3.5 48.0 1.0 N D:ARG85 3.6 56.8 1.0 CD2 D:PHE78 3.7 54.5 1.0 CA D:ALA84 3.9 57.5 1.0 CB D:PHE78 3.9 47.7 1.0 CG D:ARG85 3.9 54.3 1.0 CA D:ARG77 4.0 42.5 1.0 C D:ARG77 4.1 47.8 1.0 CG2 D:VAL81 4.1 48.3 1.0 CA D:PHE78 4.1 45.0 1.0 CB D:ARG77 4.2 40.2 1.0 CB D:ARG85 4.2 51.6 1.0 C D:ALA84 4.3 61.9 1.0 O D:PHE78 4.3 47.4 1.0 CB D:ALA84 4.3 58.3 1.0 CG D:PHE78 4.3 51.1 1.0 CD D:ARG85 4.5 55.3 1.0 CA D:ARG85 4.5 56.0 1.0 CG D:ARG77 4.6 46.8 1.0 CZ D:ARG85 4.6 69.7 1.0 C D:PHE78 4.7 47.3 1.0 CE2 D:PHE78 4.8 57.8 1.0 NE D:ARG85 5.0 59.5 1.0

Chlorine binding site 7 out of 7 in the X-Ray Structure of the M205W 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 7 of X-Ray Structure of the M205W Mutant of Glic in Complex with Bromoform within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl405 b:62.5 occ:1.00 N E:PHE78 3.1 48.7 1.0 NH1 E:ARG85 3.5 50.5 1.0 CD2 E:PHE78 3.6 56.7 1.0 CB E:PHE78 3.7 50.2 1.0 N E:ARG85 3.8 62.1 1.0 CA E:ARG77 3.8 45.5 1.0 C E:ARG77 3.9 51.5 1.0 CA E:PHE78 3.9 48.2 1.0 CA E:ALA84 4.0 62.3 1.0 CG E:ARG85 4.0 62.3 1.0 CB E:ARG77 4.1 45.2 1.0 CG2 E:VAL81 4.1 58.7 1.0 O E:PHE78 4.1 53.0 1.0 CG E:PHE78 4.1 52.8 1.0 CB E:ARG85 4.3 59.2 1.0 C E:ALA84 4.5 66.8 1.0 CB E:ALA84 4.5 63.4 1.0 CG E:ARG77 4.5 58.3 1.0 CD E:ARG85 4.5 62.0 1.0 C E:PHE78 4.5 51.4 1.0 CZ E:ARG85 4.6 66.9 1.0 CE2 E:PHE78 4.7 60.0 1.0 CA E:ARG85 4.7 61.4 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