Chlorine in PDB 4z91: Elic Cocrystallized with Isofluorane in A Desensitized State

The structure of Elic Cocrystallized with Isofluorane in A Desensitized State, PDB code: 4z91 was solved by Q.Chen, M.N.Kinde, P.Arjunan, A.Cohen, Y.Xu, P.Tang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.89 / 3.39
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	105.761, 267.595, 111.368, 90.00, 107.80, 90.00
R / Rfree (%)	19.2 / 24.7

The structure of Elic Cocrystallized with Isofluorane in A Desensitized State also contains other interesting chemical elements:

Fluorine	(F)	20 atoms
Bromine	(Br)	20 atoms

The binding sites of Chlorine atom in the Elic Cocrystallized with Isofluorane in A Desensitized State (pdb code 4z91). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Elic Cocrystallized with Isofluorane in A Desensitized State, PDB code: 4z91:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Elic Cocrystallized with Isofluorane in A Desensitized State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Elic Cocrystallized with Isofluorane in A Desensitized State within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:0.5 occ:1.00 CL1 A:4LE401 0.0 0.5 1.0 C02 A:4LE401 1.7 0.3 1.0 O01 A:4LE401 2.6 0.1 1.0 F04 A:4LE401 2.7 0.9 1.0 C01 A:4LE401 2.7 0.4 1.0 F01 A:4LE401 2.9 0.5 1.0 C03 A:4LE401 3.1 0.8 1.0 F02 A:4LE401 3.1 1.0 1.0 F03 A:4LE401 3.9 0.6 1.0 CB B:ALA244 4.2 92.4 1.0 F05 A:4LE401 4.3 0.8 1.0 CB C:ALA244 4.5 87.3 1.0 CA C:ALA244 5.0 82.2 1.0

Chlorine binding site 2 out of 4 in the Elic Cocrystallized with Isofluorane in A Desensitized State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Elic Cocrystallized with Isofluorane in A Desensitized State within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl401 b:1.0 occ:1.00 CL1 E:4LE401 0.0 1.0 1.0 C02 E:4LE401 1.7 0.1 1.0 F01 E:4LE401 2.6 0.9 1.0 F05 E:4LE401 2.6 0.5 1.0 C01 E:4LE401 2.6 0.1 1.0 O01 E:4LE401 2.6 0.3 1.0 C03 E:4LE401 2.9 0.9 1.0 F02 E:4LE401 3.3 0.5 1.0 F04 E:4LE401 3.3 0.9 1.0 CD2 B:LEU240 3.6 89.6 1.0 F03 E:4LE401 3.8 0.2 1.0 CD2 A:LEU240 4.0 87.9 1.0 OG1 B:THR237 4.4 0.7 1.0 CD2 C:LEU240 4.4 0.4 1.0 CG2 A:THR237 4.4 91.7 1.0 OG1 A:THR237 4.4 0.6 1.0 CD2 E:LEU240 4.7 95.3 1.0 CB A:THR237 5.0 89.7 1.0

Chlorine binding site 3 out of 4 in the Elic Cocrystallized with Isofluorane in A Desensitized State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Elic Cocrystallized with Isofluorane in A Desensitized State within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl401 b:0.4 occ:1.00 CL1 F:4LE401 0.0 0.4 1.0 C02 F:4LE401 1.7 0.6 1.0 F05 F:4LE401 2.4 0.4 1.0 F02 F:4LE401 2.5 0.5 1.0 O01 F:4LE401 2.6 0.3 1.0 C01 F:4LE401 2.6 0.2 1.0 C03 F:4LE401 2.8 0.2 1.0 OG1 G:THR237 3.0 1.0 1.0 F03 F:4LE401 3.4 0.1 1.0 CG2 G:THR237 3.6 84.8 1.0 F01 F:4LE401 3.7 0.6 1.0 CB G:THR237 3.9 97.0 1.0 F04 F:4LE401 4.1 0.0 1.0 OG1 H:THR237 4.2 0.1 1.0 CD2 H:LEU240 4.3 0.8 1.0 CA G:THR237 4.5 97.5 1.0

Chlorine binding site 4 out of 4 in the Elic Cocrystallized with Isofluorane in A Desensitized State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Elic Cocrystallized with Isofluorane in A Desensitized State within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl401 b:1.0 occ:1.00 CL1 J:4LE401 0.0 1.0 1.0 C02 J:4LE401 1.8 0.5 1.0 F05 J:4LE401 2.6 0.2 1.0 O01 J:4LE401 2.6 1.0 1.0 C01 J:4LE401 2.7 0.2 1.0 F03 J:4LE401 2.8 0.1 1.0 C03 J:4LE401 3.1 0.8 1.0 F01 J:4LE401 3.3 0.7 1.0 CB F:ALA244 3.6 0.3 1.0 F02 J:4LE401 3.8 0.8 1.0 F04 J:4LE401 4.0 0.8 1.0 CA F:ALA244 4.5 93.3 1.0 CB G:ALA244 4.6 98.1 1.0 CD1 G:LEU240 4.9 97.1 1.0 CD2 G:LEU240 4.9 0.3 1.0 CA G:ALA244 5.0 90.6 1.0

Q.Chen, M.N.Kinde, P.Arjunan, M.M.Wells, A.E.Cohen, Y.Xu, P.Tang. Direct Pore Binding As A Mechanism For Isoflurane Inhibition of the Pentameric Ligand-Gated Ion Channel Elic. Sci Rep V. 5 13833 2015.
ISSN: ESSN 2045-2322
PubMed: 26346220
DOI: 10.1038/SREP13833