Chlorine in PDB 5muo: X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with Propofol

The structure of X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with Propofol, PDB code: 5muo was solved by Z.Fourati, R.R.Ruza, M.Delarue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 3.19
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	180.980, 132.900, 159.920, 90.00, 101.84, 90.00
R / Rfree (%)	18.9 / 20.4

The binding sites of Chlorine atom in the X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with Propofol (pdb code 5muo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with Propofol, PDB code: 5muo:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with Propofol


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 2-22' Locally-Closed Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:99.3 occ:1.00 N A:PHE78 3.0 84.5 1.0 CD2 A:PHE78 3.6 94.5 1.0 CB A:PHE78 3.6 86.5 1.0 NH1 A:ARG85 3.7 0.6 1.0 CA A:PHE78 3.8 83.8 1.0 CG2 A:VAL81 3.8 92.1 1.0 CA A:ARG77 3.9 80.3 1.0 CG A:ARG85 3.9 0.1 1.0 C A:ARG77 3.9 86.6 1.0 O A:PHE78 3.9 81.2 1.0 N A:ARG85 4.0 0.2 1.0 CG A:PHE78 4.1 89.8 1.0 CB A:ARG77 4.2 80.8 1.0 CB A:ARG85 4.3 0.5 1.0 C A:PHE78 4.4 82.5 1.0 CD A:ARG85 4.7 0.5 1.0 CE2 A:PHE78 4.7 98.1 1.0 CZ A:ARG85 4.7 0.8 1.0 CA A:ALA84 4.8 0.1 1.0 CA A:ARG85 4.8 0.3 1.0 CG A:ARG77 4.9 96.3 1.0 C A:ALA84 4.9 0.2 1.0

Chlorine binding site 2 out of 5 in the X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with Propofol


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 2-22' Locally-Closed Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:95.3 occ:1.00 N B:PHE78 3.3 78.0 1.0 CD2 B:PHE78 3.7 81.0 1.0 N B:ARG85 3.7 0.4 1.0 CG B:ARG85 3.7 0.5 1.0 CG2 B:VAL81 3.7 85.1 1.0 CB B:PHE78 3.8 78.5 1.0 NH1 B:ARG85 3.8 87.9 1.0 CA B:PHE78 4.1 76.8 1.0 CB B:ARG85 4.1 0.8 1.0 O B:PHE78 4.2 79.8 1.0 CA B:ARG77 4.2 79.2 1.0 CG B:PHE78 4.2 80.2 1.0 C B:ARG77 4.2 82.2 1.0 CA B:ALA84 4.4 0.2 1.0 CB B:ARG77 4.5 80.2 1.0 CA B:ARG85 4.5 0.1 1.0 C B:ALA84 4.6 1.0 1.0 CD B:ARG85 4.6 0.2 1.0 C B:PHE78 4.6 79.2 1.0 CZ B:ARG85 4.8 0.5 1.0 CE2 B:PHE78 4.8 83.2 1.0 CB B:ALA84 4.9 0.2 1.0 CB B:VAL81 4.9 84.3 1.0

Chlorine binding site 3 out of 5 in the X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with Propofol


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 2-22' Locally-Closed Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl401 b:0.5 occ:1.00 N C:PHE78 3.1 89.1 1.0 CD2 C:PHE78 3.7 93.6 1.0 CB C:PHE78 3.7 88.9 1.0 CG2 C:VAL81 3.7 92.3 1.0 NH1 C:ARG85 3.9 93.2 1.0 CG C:ARG85 3.9 0.3 1.0 CA C:PHE78 3.9 87.3 1.0 N C:ARG85 3.9 0.2 1.0 O C:PHE78 4.0 85.3 1.0 CA C:ARG77 4.1 87.9 1.0 C C:ARG77 4.1 92.6 1.0 CG C:PHE78 4.2 90.9 1.0 CB C:ARG85 4.3 0.2 1.0 CB C:ARG77 4.3 86.7 1.0 C C:PHE78 4.5 86.5 1.0 CA C:ALA84 4.5 0.5 1.0 CD C:ARG85 4.7 0.5 1.0 CA C:ARG85 4.7 0.6 1.0 C C:ALA84 4.8 0.0 1.0 CE2 C:PHE78 4.8 96.8 1.0 CZ C:ARG85 4.9 0.3 1.0 CB C:VAL81 4.9 91.9 1.0

Chlorine binding site 4 out of 5 in the X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with Propofol


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 2-22' Locally-Closed Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl401 b:0.0 occ:1.00 N D:PHE78 3.3 87.8 1.0 N D:ARG85 3.6 0.9 1.0 CG D:ARG85 3.6 0.9 1.0 CD2 D:PHE78 3.7 96.0 1.0 NH1 D:ARG85 3.8 86.1 1.0 CG2 D:VAL81 3.8 89.8 1.0 CB D:PHE78 3.9 89.7 1.0 CB D:ARG85 4.0 0.8 1.0 CA D:ARG77 4.1 87.4 1.0 CA D:PHE78 4.1 87.2 1.0 C D:ARG77 4.2 91.5 1.0 O D:PHE78 4.3 85.8 1.0 CG D:PHE78 4.3 92.7 1.0 CA D:ALA84 4.4 0.0 1.0 CB D:ARG77 4.4 86.4 1.0 CA D:ARG85 4.5 0.0 1.0 C D:ALA84 4.5 0.2 1.0 CD D:ARG85 4.5 0.3 1.0 C D:PHE78 4.7 86.5 1.0 CZ D:ARG85 4.7 0.7 1.0 CE2 D:PHE78 4.8 99.1 1.0 CB D:ALA84 4.9 0.4 1.0

Chlorine binding site 5 out of 5 in the X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with Propofol


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 2-22' Locally-Closed Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl401 b:0.8 occ:1.00 N E:PHE78 3.3 93.4 1.0 CD2 E:PHE78 3.6 96.4 1.0 CG E:ARG85 3.7 0.3 1.0 CG2 E:VAL81 3.7 94.4 1.0 CB E:PHE78 3.7 92.8 1.0 N E:ARG85 3.7 0.1 1.0 NH1 E:ARG85 3.8 0.5 1.0 CA E:PHE78 4.0 91.6 1.0 CB E:ARG85 4.0 0.0 1.0 CG E:PHE78 4.1 93.8 1.0 O E:PHE78 4.2 92.8 1.0 C E:ARG77 4.2 99.0 1.0 CA E:ARG77 4.2 96.0 1.0 CA E:ALA84 4.5 0.1 1.0 CA E:ARG85 4.5 0.1 1.0 CD E:ARG85 4.5 0.1 1.0 CB E:ARG77 4.5 99.0 1.0 C E:PHE78 4.6 92.6 1.0 C E:ALA84 4.6 0.5 1.0 CE2 E:PHE78 4.7 98.7 1.0 CZ E:ARG85 4.8 0.2 1.0 CB E:VAL81 4.9 94.1 1.0 CG1 E:VAL81 5.0 93.0 1.0 CB E:ALA84 5.0 0.3 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