Chlorine in PDB 5l47: X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with Cyanoselenobarbital (Seleniated Barbiturate)

The structure of X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with Cyanoselenobarbital (Seleniated Barbiturate), PDB code: 5l47 was solved by R.Reinholds Ruza, Z.Fourati, M.Delarue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.00 / 3.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	181.158, 128.124, 162.193, 90.00, 102.72, 90.00
R / Rfree (%)	21 / 23

The structure of X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with Cyanoselenobarbital (Seleniated Barbiturate) also contains other interesting chemical elements:

Sodium

(Na)

4 atoms

The binding sites of Chlorine atom in the X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with Cyanoselenobarbital (Seleniated Barbiturate) (pdb code 5l47). 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 Cyanoselenobarbital (Seleniated Barbiturate), PDB code: 5l47:
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 Cyanoselenobarbital (Seleniated Barbiturate)


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 Cyanoselenobarbital (Seleniated Barbiturate) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:71.6 occ:1.00 N A:ARG85 3.4 74.0 1.0 NH1 A:ARG85 3.5 67.3 1.0 N A:PHE78 3.5 59.1 1.0 CG A:ARG85 3.8 69.7 1.0 CB A:PHE78 3.8 60.8 1.0 CD2 A:PHE78 3.8 65.8 1.0 CA A:ALA84 3.9 75.2 1.0 CG A:PHE78 4.0 63.1 1.0 CG2 A:VAL81 4.0 76.7 1.0 CB A:ARG85 4.1 68.1 1.0 CA A:ARG77 4.1 56.7 1.0 C A:ALA84 4.1 79.5 1.0 CD A:ARG85 4.2 71.1 1.0 CB A:ALA84 4.2 76.2 1.0 C A:ARG77 4.2 63.8 1.0 CA A:PHE78 4.2 58.4 1.0 CA A:ARG85 4.3 72.8 1.0 O A:PHE78 4.5 62.1 1.0 CB A:ARG77 4.5 56.4 1.0 CZ A:ARG85 4.5 83.4 1.0 CE2 A:PHE78 4.6 69.5 1.0 NE A:ARG85 4.8 74.8 1.0 CD1 A:PHE78 4.8 68.0 1.0 C A:PHE78 4.9 60.8 1.0 CG A:ARG77 5.0 65.3 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 Cyanoselenobarbital (Seleniated Barbiturate)


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 Cyanoselenobarbital (Seleniated Barbiturate) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:72.5 occ:1.00 N B:PHE78 3.4 60.4 1.0 NH1 B:ARG85 3.4 78.5 1.0 N B:ARG85 3.4 78.5 1.0 CA B:ALA84 3.8 81.0 1.0 CG B:ARG85 3.8 72.8 1.0 CB B:PHE78 3.9 63.4 1.0 CD2 B:PHE78 4.0 70.0 1.0 CA B:ARG77 4.0 62.8 1.0 CG2 B:VAL81 4.0 75.5 1.0 CG B:PHE78 4.1 66.2 1.0 C B:ARG77 4.1 65.1 1.0 C B:ALA84 4.2 84.9 1.0 CB B:ALA84 4.2 81.7 1.0 CB B:ARG85 4.2 73.2 1.0 CD B:ARG85 4.2 72.1 1.0 CA B:PHE78 4.2 60.9 1.0 CB B:ARG77 4.4 61.5 1.0 CA B:ARG85 4.4 76.2 1.0 O B:PHE78 4.5 65.1 1.0 CZ B:ARG85 4.5 85.8 1.0 CE2 B:PHE78 4.8 73.4 1.0 NE B:ARG85 4.8 74.2 1.0 CG B:ARG77 4.8 69.7 1.0 C B:PHE78 4.9 65.0 1.0 O B:ILE76 4.9 71.2 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 Cyanoselenobarbital (Seleniated Barbiturate)


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 Cyanoselenobarbital (Seleniated Barbiturate) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl401 b:84.4 occ:1.00 N C:ARG85 3.4 73.2 1.0 CA C:ALA84 3.6 72.5 1.0 N C:PHE78 3.6 61.5 1.0 NH1 C:ARG85 3.7 67.1 1.0 CB C:ALA84 3.9 73.2 1.0 CG2 C:VAL81 4.0 76.1 1.0 CG C:ARG85 4.0 71.5 1.0 C C:ALA84 4.0 77.4 1.0 CA C:ARG77 4.1 63.3 1.0 CB C:PHE78 4.1 62.8 1.0 CB C:ARG85 4.3 71.1 1.0 CD2 C:PHE78 4.3 69.4 1.0 C C:ARG77 4.4 65.8 1.0 CG C:PHE78 4.4 65.4 1.0 CD C:ARG85 4.4 73.0 1.0 CB C:ARG77 4.4 65.3 1.0 CA C:PHE78 4.5 61.0 1.0 CA C:ARG85 4.5 72.7 1.0 O C:PHE78 4.5 65.5 1.0 CZ C:ARG85 4.8 68.0 1.0 N C:ALA84 4.8 73.0 1.0 CG C:ARG77 4.8 79.2 1.0 O C:ASN83 5.0 77.4 1.0 C C:PHE78 5.0 64.3 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 Cyanoselenobarbital (Seleniated Barbiturate)


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 Cyanoselenobarbital (Seleniated Barbiturate) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl402 b:73.8 occ:1.00 N D:ARG85 3.4 75.8 1.0 NH1 D:ARG85 3.5 57.2 1.0 N D:PHE78 3.5 64.7 1.0 CA D:ALA84 3.7 81.2 1.0 CD2 D:PHE78 3.8 70.0 1.0 CG D:ARG85 3.8 68.3 1.0 CB D:PHE78 4.0 65.1 1.0 CB D:ALA84 4.0 81.9 1.0 CG2 D:VAL81 4.0 78.3 1.0 C D:ALA84 4.1 82.4 1.0 CB D:ARG85 4.1 69.7 1.0 CA D:ARG77 4.2 63.3 1.0 CG D:PHE78 4.2 67.0 1.0 CD D:ARG85 4.2 73.2 1.0 C D:ARG77 4.3 69.8 1.0 CA D:PHE78 4.3 63.4 1.0 CA D:ARG85 4.4 74.1 1.0 O D:PHE78 4.5 66.9 1.0 CB D:ARG77 4.5 59.6 1.0 CZ D:ARG85 4.6 76.6 1.0 CE2 D:PHE78 4.7 72.8 1.0 NE D:ARG85 4.9 80.5 1.0 CG D:ARG77 4.9 67.7 1.0 C D:PHE78 4.9 67.2 1.0 N D:ALA84 4.9 82.6 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 Cyanoselenobarbital (Seleniated Barbiturate)


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 Cyanoselenobarbital (Seleniated Barbiturate) within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl401 b:70.8 occ:1.00 O E:HOH508 3.0 51.3 1.0 NH1 E:ARG85 3.3 71.2 1.0 N E:ARG85 3.4 73.2 1.0 N E:PHE78 3.5 68.5 1.0 CG E:ARG85 3.8 68.3 1.0 CA E:ALA84 3.8 73.8 1.0 CA E:ARG77 4.0 68.9 1.0 CB E:ARG85 4.1 70.5 1.0 C E:ALA84 4.1 78.6 1.0 CB E:PHE78 4.1 70.3 1.0 CD2 E:PHE78 4.1 76.1 1.0 CD E:ARG85 4.1 69.2 1.0 CG2 E:VAL81 4.1 70.5 1.0 CB E:ALA84 4.2 74.4 1.0 C E:ARG77 4.2 72.5 1.0 CG E:PHE78 4.3 73.2 1.0 CA E:ARG85 4.3 72.6 1.0 CA E:PHE78 4.4 67.9 1.0 CZ E:ARG85 4.4 72.4 1.0 CB E:ARG77 4.4 69.5 1.0 O E:PHE78 4.6 71.4 1.0 NE E:ARG85 4.7 68.3 1.0 CG E:ARG77 4.9 80.3 1.0 O E:ILE76 4.9 74.6 1.0 CE2 E:PHE78 4.9 78.6 1.0

Z.Fourati, R.R.Ruza, D.Laverty, E.Drege, S.Delarue-Cochin, D.Joseph, P.Koehl, T.Smart, M.Delarue. Barbiturates Bind in the Glic Ion Channel Pore and Cause Inhibition By Stabilizing A Closed State. J. Biol. Chem. V. 292 1550 2017.
ISSN: ESSN 1083-351X
PubMed: 27986812
DOI: 10.1074/JBC.M116.766964