Chlorine in PDB 5mur: X-Ray Structure of the F14'A Mutant of Glic in Complex with Propofol

The structure of X-Ray Structure of the F14'A Mutant of Glic in Complex with Propofol, PDB code: 5mur was solved by L.Sauguet, Z.Fourati, M.Delarue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 3.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	180.281, 132.972, 158.976, 90.00, 102.10, 90.00
R / Rfree (%)	19.4 / 20.4

The structure of X-Ray Structure of the F14'A Mutant of Glic in Complex with Propofol also contains other interesting chemical elements:

Sodium

(Na)

6 atoms

The binding sites of Chlorine atom in the X-Ray Structure of the F14'A Mutant of Glic in Complex with Propofol (pdb code 5mur). 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 F14'A Mutant of Glic in Complex with Propofol, PDB code: 5mur:
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 F14'A 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 F14'A Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:96.9 occ:1.00 O A:HOH511 2.9 80.4 1.0 N A:PHE78 3.3 82.4 1.0 CD2 A:PHE78 3.5 89.8 1.0 NH1 A:ARG85 3.5 86.3 1.0 CG A:ARG85 3.6 95.3 1.0 N A:ARG85 3.6 94.5 1.0 CB A:PHE78 3.9 84.0 1.0 CA A:ARG77 3.9 79.0 1.0 CB A:ARG85 4.0 91.1 1.0 C A:ARG77 4.1 85.3 1.0 O A:HOH515 4.1 86.0 1.0 CA A:ALA84 4.1 95.9 1.0 CA A:PHE78 4.2 82.3 1.0 CG A:PHE78 4.2 86.8 1.0 CG2 A:VAL81 4.3 86.8 1.0 CB A:ARG77 4.3 78.7 1.0 CD A:ARG85 4.3 93.2 1.0 C A:ALA84 4.4 99.0 1.0 CA A:ARG85 4.4 93.5 1.0 O A:PHE78 4.4 84.6 1.0 CZ A:ARG85 4.5 0.1 1.0 CE2 A:PHE78 4.5 93.4 1.0 CB A:ALA84 4.6 97.6 1.0 NE A:ARG85 4.8 93.9 1.0 CG A:ARG77 4.8 87.5 1.0 C A:PHE78 4.8 84.8 1.0 O A:ILE76 4.9 81.8 1.0

Chlorine binding site 2 out of 5 in the X-Ray Structure of the F14'A 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 F14'A Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:90.8 occ:1.00 N B:PHE78 3.2 77.1 1.0 CD2 B:PHE78 3.7 84.1 1.0 N B:ARG85 3.8 93.2 1.0 CB B:PHE78 3.8 78.5 1.0 NH1 B:ARG85 3.9 94.2 1.0 CG2 B:VAL81 3.9 79.5 1.0 O B:HOH526 3.9 89.3 1.0 CA B:ARG77 3.9 74.6 1.0 CA B:PHE78 4.0 77.0 1.0 CG B:ARG85 4.0 94.8 1.0 CA B:ALA84 4.0 93.5 1.0 C B:ARG77 4.0 80.0 1.0 O B:PHE78 4.1 82.3 1.0 CG B:PHE78 4.2 80.8 1.0 CB B:ARG77 4.2 74.2 1.0 CB B:ARG85 4.4 89.2 1.0 C B:ALA84 4.4 97.9 1.0 CB B:ALA84 4.5 95.6 1.0 C B:PHE78 4.5 81.4 1.0 CA B:ARG85 4.7 92.3 1.0 CG B:ARG77 4.7 82.4 1.0 CE2 B:PHE78 4.8 87.0 1.0 CD B:ARG85 4.8 98.8 1.0 CZ B:ARG85 4.9 0.1 1.0

Chlorine binding site 3 out of 5 in the X-Ray Structure of the F14'A 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 F14'A Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl402 b:95.0 occ:1.00 N C:PHE78 3.2 79.3 1.0 CB C:PHE78 3.8 80.0 1.0 CD2 C:PHE78 3.8 85.7 1.0 N C:ARG85 3.8 92.5 1.0 CG2 C:VAL81 3.9 86.4 1.0 CA C:ARG77 3.9 77.5 1.0 O C:PHE78 4.0 83.0 1.0 CA C:PHE78 4.0 78.6 1.0 CA C:ALA84 4.0 94.1 1.0 C C:ARG77 4.0 82.5 1.0 NH1 C:ARG85 4.1 85.8 1.0 CB C:ARG77 4.1 78.1 1.0 CG C:ARG85 4.2 94.4 1.0 CG C:PHE78 4.3 82.4 1.0 CB C:ALA84 4.5 96.1 1.0 C C:PHE78 4.5 82.4 1.0 C C:ALA84 4.5 97.0 1.0 CB C:ARG85 4.5 89.7 1.0 CG C:ARG77 4.6 89.1 1.0 CA C:ARG85 4.8 91.8 1.0 CE2 C:PHE78 5.0 89.1 1.0 CD C:ARG85 5.0 94.5 1.0

Chlorine binding site 4 out of 5 in the X-Ray Structure of the F14'A 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 F14'A Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl402 b:87.5 occ:1.00 N D:PHE78 3.1 78.8 1.0 N D:ARG85 3.8 91.3 1.0 CB D:PHE78 3.9 79.8 1.0 CG2 D:VAL81 3.9 84.8 1.0 CD2 D:PHE78 3.9 85.5 1.0 CA D:ARG77 3.9 78.1 1.0 O D:PHE78 3.9 82.5 1.0 CA D:PHE78 4.0 78.3 1.0 CA D:ALA84 4.0 91.4 1.0 C D:ARG77 4.0 82.6 1.0 CB D:ARG77 4.1 78.1 1.0 NH1 D:ARG85 4.1 94.5 1.0 CG D:ARG85 4.2 94.0 1.0 CG D:PHE78 4.4 82.3 1.0 CB D:ALA84 4.4 93.5 1.0 C D:PHE78 4.5 82.1 1.0 C D:ALA84 4.5 95.7 1.0 CB D:ARG85 4.5 88.4 1.0 CG D:ARG77 4.6 88.7 1.0 CA D:ARG85 4.8 91.1 1.0

Chlorine binding site 5 out of 5 in the X-Ray Structure of the F14'A 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 F14'A Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl403 b:0.4 occ:1.00 N E:PHE78 3.2 82.6 1.0 N E:ARG85 3.8 95.7 1.0 CD2 E:PHE78 3.8 88.2 1.0 CB E:PHE78 3.8 83.0 1.0 CG2 E:VAL81 3.9 92.7 1.0 CA E:ALA84 3.9 98.6 1.0 O E:PHE78 4.0 86.6 1.0 CA E:ARG77 4.0 82.7 1.0 CA E:PHE78 4.0 81.8 1.0 C E:ARG77 4.1 86.4 1.0 NH1 E:ARG85 4.1 0.1 1.0 CG E:ARG85 4.2 99.3 1.0 CB E:ARG77 4.2 84.5 1.0 CG E:PHE78 4.3 85.1 1.0 C E:ALA84 4.4 0.3 1.0 CB E:ALA84 4.4 0.9 1.0 CB E:ARG85 4.5 92.4 1.0 C E:PHE78 4.5 86.2 1.0 O E:HOH525 4.5 89.3 1.0 CG E:ARG77 4.7 98.0 1.0 CA E:ARG85 4.8 94.5 1.0 O E:ASN83 4.9 99.8 1.0 CE2 E:PHE78 5.0 91.3 1.0 CD E:ARG85 5.0 0.7 1.0 N E:ALA84 5.0 99.2 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