Chlorine in PDB 5l4h: X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated Barbiturate)

The structure of X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated Barbiturate), PDB code: 5l4h 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)	48.00 / 3.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	177.145, 127.942, 159.700, 90.00, 101.03, 90.00
R / Rfree (%)	21.4 / 23.5

The structure of X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated Barbiturate) also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Chlorine atom in the X-Ray Structure of the 2-22' Locally-Closed Mutant of Glic in Complex with 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated Barbiturate) (pdb code 5l4h). 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 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated Barbiturate), PDB code: 5l4h:
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 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated 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 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated Barbiturate) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:69.3 occ:1.00 NH1 A:ARG85 3.3 84.1 1.0 N A:PHE78 3.5 68.7 1.0 N A:ARG85 3.5 80.4 1.0 CG A:ARG85 3.6 78.6 1.0 CD2 A:PHE78 3.7 75.5 1.0 CA A:ALA84 3.8 82.3 1.0 CB A:PHE78 4.0 70.5 1.0 CA A:ARG77 4.0 62.1 1.0 CB A:ALA84 4.1 83.2 1.0 CD A:ARG85 4.2 75.8 1.0 C A:ALA84 4.2 84.8 1.0 C A:ARG77 4.2 70.7 1.0 CG2 A:VAL81 4.2 79.7 1.0 CB A:ARG85 4.2 77.1 1.0 CG A:PHE78 4.3 72.2 1.0 CZ A:ARG85 4.3 98.8 1.0 CA A:PHE78 4.3 68.7 1.0 CB A:ARG77 4.5 58.9 1.0 CA A:ARG85 4.5 80.2 1.0 NE A:ARG85 4.6 84.4 1.0 O A:PHE78 4.7 70.5 1.0 CE2 A:PHE78 4.7 78.8 1.0 O A:ILE76 4.9 70.8 1.0 CG A:ARG77 5.0 66.9 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 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated 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 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated Barbiturate) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:66.3 occ:1.00 NH1 B:ARG85 3.4 73.8 1.0 N B:PHE78 3.4 65.4 1.0 N B:ARG85 3.5 70.3 1.0 CD2 B:PHE78 3.5 74.9 1.0 CA B:ALA84 3.6 73.4 1.0 CG B:ARG85 3.8 68.5 1.0 CB B:ALA84 3.8 74.5 1.0 CA B:ARG77 3.9 64.3 1.0 CG2 B:VAL81 4.0 73.7 1.0 C B:ALA84 4.0 75.8 1.0 C B:ARG77 4.1 68.8 1.0 CB B:PHE78 4.2 68.2 1.0 CG B:PHE78 4.3 71.1 1.0 CA B:PHE78 4.3 65.7 1.0 CB B:ARG85 4.4 65.8 1.0 CB B:ARG77 4.4 63.7 1.0 CD B:ARG85 4.4 66.6 1.0 CE2 B:PHE78 4.5 77.9 1.0 CZ B:ARG85 4.5 83.3 1.0 O B:PHE78 4.5 69.5 1.0 CA B:ARG85 4.5 69.0 1.0 N B:ALA84 4.7 74.0 1.0 O B:ASN83 4.9 80.2 1.0 NE B:ARG85 4.9 65.4 1.0 O B:ILE76 4.9 69.4 1.0 CG B:ARG77 4.9 78.0 1.0 C B:PHE78 5.0 69.2 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 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated 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 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated Barbiturate) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl401 b:68.1 occ:1.00 N C:PHE78 3.4 67.6 1.0 N C:ARG85 3.5 76.3 1.0 NH1 C:ARG85 3.6 61.2 1.0 CA C:ALA84 3.6 81.2 1.0 CD2 C:PHE78 3.9 72.2 1.0 CG C:ARG85 3.9 65.0 1.0 CB C:ALA84 3.9 82.2 1.0 CG2 C:VAL81 3.9 85.9 1.0 CB C:PHE78 4.0 67.0 1.0 CA C:ARG77 4.1 66.4 1.0 C C:ALA84 4.1 83.5 1.0 C C:ARG77 4.2 72.2 1.0 CA C:PHE78 4.3 66.2 1.0 CG C:PHE78 4.3 68.6 1.0 O C:PHE78 4.3 71.6 1.0 CB C:ARG85 4.4 70.1 1.0 CB C:ARG77 4.4 64.3 1.0 CD C:ARG85 4.4 63.2 1.0 CA C:ARG85 4.6 74.6 1.0 CZ C:ARG85 4.7 73.6 1.0 N C:ALA84 4.8 81.8 1.0 C C:PHE78 4.8 71.7 1.0 CE2 C:PHE78 4.8 74.8 1.0 O C:ASN83 4.9 86.7 1.0 CG C:ARG77 5.0 63.8 1.0 NE C:ARG85 5.0 64.2 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 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated 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 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated Barbiturate) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl402 b:75.0 occ:1.00 NH1 D:ARG85 3.4 77.8 1.0 N D:ARG85 3.5 70.6 1.0 N D:PHE78 3.5 61.8 1.0 CA D:ALA84 3.6 73.8 1.0 CG D:ARG85 3.7 74.0 1.0 CB D:ALA84 3.8 75.1 1.0 CD2 D:PHE78 3.9 69.3 1.0 CB D:PHE78 3.9 64.1 1.0 C D:ALA84 4.1 75.3 1.0 CG2 D:VAL81 4.1 74.1 1.0 CA D:ARG77 4.1 55.4 1.0 CG D:PHE78 4.1 66.1 1.0 C D:ARG77 4.2 62.4 1.0 CB D:ARG85 4.2 68.5 1.0 CD D:ARG85 4.3 79.8 1.0 CA D:PHE78 4.3 62.3 1.0 CB D:ARG77 4.4 55.6 1.0 CA D:ARG85 4.5 70.2 1.0 CZ D:ARG85 4.5 89.3 1.0 O D:PHE78 4.7 66.4 1.0 CE2 D:PHE78 4.7 72.0 1.0 NE D:ARG85 4.8 85.6 1.0 N D:ALA84 4.8 74.5 1.0 O D:ASN83 5.0 80.1 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 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated 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 5-(2-Bromo-Ethyl)-5-Ethyl-Pyrimidine-2,4,6-Trione (Brominated Barbiturate) within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl401 b:71.7 occ:1.00 N E:PHE78 3.3 66.7 1.0 NH1 E:ARG85 3.4 56.0 1.0 O D:HOH514 3.4 55.9 1.0 N E:ARG85 3.7 66.3 1.0 CA E:ALA84 3.7 68.4 1.0 CD2 E:PHE78 3.7 70.0 1.0 CA E:ARG77 3.8 66.9 1.0 CB E:ALA84 3.9 69.0 1.0 CB E:PHE78 4.0 67.0 1.0 CG E:ARG85 4.0 60.4 1.0 C E:ARG77 4.0 70.8 1.0 CG2 E:VAL81 4.1 72.3 1.0 CB E:ARG77 4.1 66.1 1.0 CA E:PHE78 4.2 65.8 1.0 C E:ALA84 4.2 71.4 1.0 CG E:PHE78 4.3 67.7 1.0 O E:PHE78 4.4 69.9 1.0 CD E:ARG85 4.4 79.8 1.0 CZ E:ARG85 4.5 82.1 1.0 CB E:ARG85 4.5 61.5 1.0 CG E:ARG77 4.7 70.7 1.0 CE2 E:PHE78 4.7 72.8 1.0 CA E:ARG85 4.7 65.5 1.0 C E:PHE78 4.8 69.4 1.0 O E:ILE76 4.8 72.2 1.0 NE E:ARG85 4.9 84.4 1.0 N E:ALA84 4.9 70.1 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