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

The structure of X-Ray Structure of the M205W Mutant of Glic in Complex with Propofol, PDB code: 5mvn 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)	49.28 / 3.49
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	181.229, 132.474, 159.759, 90.00, 102.50, 90.00
R / Rfree (%)	21.8 / 23.2

The structure of X-Ray Structure of the M205W 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 M205W Mutant of Glic in Complex with Propofol (pdb code 5mvn). 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 Propofol, PDB code: 5mvn:
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 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 M205W Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:82.4 occ:1.00 N A:PHE78 3.2 63.7 1.0 CG2 A:VAL81 3.9 74.6 1.0 CA A:ALA84 3.9 86.4 1.0 N A:ARG85 3.9 81.8 1.0 CB A:PHE78 3.9 64.4 1.0 CA A:ARG77 4.0 63.4 1.0 O A:PHE78 4.0 67.1 1.0 NH1 A:ARG85 4.0 72.2 1.0 CA A:PHE78 4.1 62.9 1.0 CD2 A:PHE78 4.1 69.2 1.0 C A:ARG77 4.1 68.7 1.0 CG A:ARG85 4.2 78.3 1.0 CB A:ARG77 4.2 61.9 1.0 CB A:ALA84 4.4 88.0 1.0 C A:ALA84 4.5 87.2 1.0 CG A:PHE78 4.5 66.2 1.0 C A:PHE78 4.5 65.8 1.0 CG A:ARG77 4.7 65.8 1.0 CB A:ARG85 4.7 77.3 1.0 O A:ASN83 4.7 91.9 1.0 N A:ALA84 4.9 87.4 1.0 CD A:ARG85 4.9 73.6 1.0 CA A:ARG85 5.0 81.1 1.0 NH1 E:ARG105 5.0 0.5 1.0

Chlorine binding site 2 out of 7 in the X-Ray Structure of the M205W 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 M205W Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:0.5 occ:1.00 OD1 A:ASN139 3.2 0.4 1.0 N A:LEU180 3.7 86.9 1.0 CA A:ARG179 4.0 89.2 1.0 CD A:ARG179 4.1 0.8 1.0 O A:ASP178 4.1 99.6 1.0 CG A:ASN139 4.2 0.7 1.0 CB A:LEU180 4.3 86.3 1.0 C A:ARG179 4.4 90.6 1.0 ND2 A:ASN139 4.6 0.0 1.0 CA A:LEU180 4.6 86.4 1.0 CB A:ARG179 4.7 89.2 1.0 CG A:ARG179 4.8 0.3 1.0 CB A:SER134 4.9 92.2 1.0 C A:ASP178 5.0 98.8 1.0

Chlorine binding site 3 out of 7 in the X-Ray Structure of the M205W 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 M205W Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:0.8 occ:1.00 N A:ALA175 3.3 87.5 1.0 CB A:ALA175 3.6 91.0 1.0 CA A:ALA175 4.0 88.7 1.0 O A:ALA175 4.1 92.4 1.0 C A:PHE174 4.3 88.8 1.0 CB A:PHE174 4.3 85.1 1.0 CA A:PHE174 4.3 84.2 1.0 C A:ALA175 4.5 94.4 1.0

Chlorine binding site 4 out of 7 in the X-Ray Structure of the M205W 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 M205W Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:85.5 occ:1.00 N B:PHE78 3.2 62.1 1.0 NH1 B:ARG85 3.6 72.5 1.0 CD2 B:PHE78 3.6 71.8 1.0 CG B:ARG85 3.7 85.4 1.0 CB B:PHE78 3.8 66.4 1.0 N B:ARG85 3.8 81.5 1.0 CA B:ARG77 4.0 57.6 1.0 CA B:PHE78 4.0 63.8 1.0 CG2 B:VAL81 4.0 77.7 1.0 C B:ARG77 4.0 64.0 1.0 CA B:ALA84 4.1 85.4 1.0 CG B:PHE78 4.2 69.2 1.0 O B:PHE78 4.3 72.5 1.0 CB B:ARG85 4.3 78.0 1.0 CB B:ARG77 4.4 56.8 1.0 CD B:ARG85 4.4 82.4 1.0 C B:ALA84 4.5 87.0 1.0 CZ B:ARG85 4.6 85.3 1.0 C B:PHE78 4.7 71.0 1.0 CE2 B:PHE78 4.7 74.1 1.0 CB B:ALA84 4.7 86.9 1.0 CA B:ARG85 4.7 80.6 1.0 O B:ASN83 4.8 89.4 1.0 NE B:ARG85 4.9 76.0 1.0 CG B:ARG77 4.9 69.6 1.0

Chlorine binding site 5 out of 7 in the X-Ray Structure of the M205W 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 M205W Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl403 b:74.1 occ:1.00 N C:PHE78 3.1 64.9 1.0 CB C:PHE78 3.8 66.8 1.0 CA C:ARG77 3.8 64.0 1.0 CD2 C:PHE78 3.9 71.8 1.0 NH1 C:ARG85 3.9 78.3 1.0 C C:ARG77 3.9 68.7 1.0 CA C:PHE78 3.9 64.9 1.0 CG2 C:VAL81 3.9 78.5 1.0 O C:PHE78 4.0 71.8 1.0 N C:ARG85 4.0 90.2 1.0 CB C:ARG77 4.1 64.5 1.0 CG C:ARG85 4.1 91.1 1.0 CA C:ALA84 4.1 91.0 1.0 CG C:PHE78 4.3 69.0 1.0 C C:PHE78 4.5 70.0 1.0 CG C:ARG77 4.6 77.7 1.0 C C:ALA84 4.7 94.7 1.0 CB C:ALA84 4.7 92.7 1.0 CB C:ARG85 4.7 88.6 1.0 CD C:ARG85 4.8 84.0 1.0 NH1 B:ARG105 4.8 0.5 1.0 CZ C:ARG85 4.9 95.7 1.0 O C:ASN83 4.9 92.6 1.0

Chlorine binding site 6 out of 7 in the X-Ray Structure of the M205W 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 6 of X-Ray Structure of the M205W Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl406 b:74.7 occ:1.00 N D:PHE78 3.0 67.9 1.0 CB D:PHE78 3.8 70.5 1.0 CA D:ARG77 3.8 61.4 1.0 CD2 D:PHE78 3.9 74.8 1.0 CG2 D:VAL81 3.9 74.5 1.0 C D:ARG77 3.9 70.2 1.0 CA D:PHE78 3.9 68.3 1.0 NH1 D:ARG85 3.9 93.1 1.0 O D:PHE78 4.0 74.0 1.0 N D:ARG85 4.0 86.6 1.0 CB D:ARG77 4.1 59.8 1.0 CA D:ALA84 4.1 88.1 1.0 CG D:ARG85 4.1 81.2 1.0 CG D:PHE78 4.3 72.4 1.0 C D:PHE78 4.4 72.9 1.0 CB D:ALA84 4.6 89.6 1.0 C D:ALA84 4.6 91.2 1.0 CG D:ARG77 4.7 73.0 1.0 CB D:ARG85 4.7 81.6 1.0 CD D:ARG85 4.8 81.3 1.0 CZ D:ARG85 4.9 0.2 1.0 O D:ASN83 4.9 89.8 1.0

Chlorine binding site 7 out of 7 in the X-Ray Structure of the M205W 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 7 of X-Ray Structure of the M205W Mutant of Glic in Complex with Propofol within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl404 b:79.9 occ:1.00 N E:PHE78 3.2 71.7 1.0 CD2 E:PHE78 3.8 78.3 1.0 CB E:PHE78 3.8 74.2 1.0 N E:ARG85 3.8 84.6 1.0 NH1 E:ARG85 3.9 84.7 1.0 CG2 E:VAL81 3.9 79.4 1.0 CG E:ARG85 3.9 90.8 1.0 CA E:PHE78 4.0 72.4 1.0 CA E:ARG77 4.0 66.7 1.0 CA E:ALA84 4.0 87.6 1.0 C E:ARG77 4.0 73.5 1.0 O E:PHE78 4.1 79.5 1.0 CG E:PHE78 4.3 76.2 1.0 CB E:ARG77 4.3 68.5 1.0 CB E:ARG85 4.5 82.4 1.0 C E:ALA84 4.5 90.0 1.0 CB E:ALA84 4.6 89.2 1.0 C E:PHE78 4.6 77.4 1.0 CD E:ARG85 4.7 87.2 1.0 O E:ASN83 4.8 90.4 1.0 CA E:ARG85 4.8 84.3 1.0 CZ E:ARG85 4.8 96.3 1.0 CG E:ARG77 4.9 80.5 1.0 CE2 E:PHE78 4.9 80.6 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