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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)

Protein crystallography data

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

Other elements in 5l4h:

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

Chlorine Binding Sites:

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 5l4h

Go back to Chlorine Binding Sites List in 5l4h
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 5l4h

Go back to Chlorine Binding Sites List in 5l4h
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 5l4h

Go back to Chlorine Binding Sites List in 5l4h
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 5l4h

Go back to Chlorine Binding Sites List in 5l4h
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 5l4h

Go back to Chlorine Binding Sites List in 5l4h
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

Reference:

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
Page generated: Sat Dec 12 11:58:17 2020

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