Bromine 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
Chlorine	(Cl)	4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20;

Binding sites:

The binding sites of Bromine 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 Bromine atom.
In total 20 binding sites of Bromine where determined in the Elic Cocrystallized with Isofluorane in A Desensitized State, PDB code: 4z91:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 20 in the Elic Cocrystallized with Isofluorane in A Desensitized State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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:Br403 b:0.8 occ:1.00 CE1 A:PHE19 4.2 0.7 1.0 CD1 A:PHE19 4.3 0.0 1.0 CZ A:PHE19 4.4 0.5 1.0 CG A:TYR38 4.5 87.7 1.0 CD2 A:TYR38 4.5 93.1 1.0 OD1 A:ASN103 4.6 0.8 1.0 ND2 A:ASN103 4.6 0.8 1.0 CB A:TYR38 4.7 89.8 1.0 CG A:PHE19 4.8 0.8 1.0 CE2 A:PHE19 4.8 1.0 1.0 CD1 A:TYR38 4.9 87.4 1.0 CE2 A:TYR38 4.9 84.1 1.0 CD2 A:PHE19 5.0 1.0 1.0

Bromine binding site 2 out of 20 in the Elic Cocrystallized with Isofluorane in A Desensitized State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Elic Cocrystallized with Isofluorane in A Desensitized State within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:0.8 occ:1.00 N A:PHE78 3.4 92.3 1.0 CA A:GLU77 3.7 88.3 1.0 ND2 E:ASN89 3.8 0.1 1.0 CG A:GLU77 4.0 94.8 1.0 C A:GLU77 4.1 90.8 1.0 CB A:GLU77 4.2 92.6 1.0 O A:LEU76 4.2 0.7 1.0 CD A:PRO85 4.3 91.2 1.0 CB A:PHE78 4.4 86.3 1.0 CG A:PRO85 4.4 88.1 1.0 CA A:PHE78 4.4 85.0 1.0 CD2 A:PHE78 4.4 80.0 1.0 O A:PHE78 4.6 99.2 1.0 CG E:ASN89 4.8 96.8 1.0 N A:GLU77 4.8 89.8 1.0 CG A:PHE78 4.8 84.9 1.0 OE2 A:GLU77 4.9 84.8 1.0 O A:HOH506 4.9 61.7 1.0 C A:PHE78 4.9 90.4 1.0 C A:LEU76 5.0 95.2 1.0 CG1 A:VAL81 5.0 0.5 1.0 CD A:GLU77 5.0 96.2 1.0 OD1 E:ASN89 5.0 82.2 1.0

Bromine binding site 3 out of 20 in the Elic Cocrystallized with Isofluorane in A Desensitized State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Elic Cocrystallized with Isofluorane in A Desensitized State within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:0.1 occ:1.00 ND2 B:ASN103 3.9 0.4 1.0 CD2 B:TYR38 4.2 77.3 1.0 CG B:TYR38 4.3 73.7 1.0 OD1 B:ASN103 4.4 0.8 1.0 CE2 B:TYR38 4.5 85.6 1.0 CG B:ASN103 4.6 0.9 1.0 CD1 B:TYR38 4.6 82.0 1.0 CB B:TYR38 4.6 81.5 1.0 CZ B:TYR38 4.8 98.8 1.0 CE1 B:TYR38 4.9 95.8 1.0

Bromine binding site 4 out of 20 in the Elic Cocrystallized with Isofluorane in A Desensitized State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Elic Cocrystallized with Isofluorane in A Desensitized State within 5.0Å range: probe atom residue distance (Å) B Occ B:Br403 b:0.4 occ:1.00 N B:PHE78 3.2 81.1 1.0 CB B:PHE78 3.8 71.3 1.0 CA B:GLU77 3.9 89.4 1.0 CA B:PHE78 4.0 72.0 1.0 C B:GLU77 4.0 87.6 1.0 CD B:PRO85 4.0 87.3 1.0 CG B:GLU77 4.1 81.5 1.0 O B:PHE78 4.1 90.8 1.0 CD2 B:PHE78 4.1 80.1 1.0 CG B:PRO85 4.2 95.4 1.0 CG1 B:VAL81 4.3 85.1 1.0 CB B:GLU77 4.4 74.2 1.0 CG B:PHE78 4.4 72.4 1.0 ND2 A:ASN89 4.4 98.1 1.0 C B:PHE78 4.5 84.3 1.0 O B:LEU76 4.5 96.4 1.0 OE2 B:GLU77 5.0 97.4 1.0

Bromine binding site 5 out of 20 in the Elic Cocrystallized with Isofluorane in A Desensitized State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Elic Cocrystallized with Isofluorane in A Desensitized State within 5.0Å range: probe atom residue distance (Å) B Occ C:Br402 b:0.3 occ:1.00 ND2 C:ASN103 4.0 0.9 1.0 CD2 C:TYR38 4.1 91.6 1.0 CG C:TYR38 4.1 89.1 1.0 CE2 C:TYR38 4.4 79.1 1.0 CB C:TYR38 4.5 84.3 1.0 CE1 C:PHE19 4.5 0.9 1.0 OD1 C:ASN103 4.6 0.7 1.0 CD1 C:PHE19 4.6 99.9 1.0 CD1 C:TYR38 4.6 68.5 1.0 CG C:ASN103 4.7 0.7 1.0 CZ C:TYR38 4.9 80.8 1.0 CE1 C:TYR38 5.0 81.5 1.0

Bromine binding site 6 out of 20 in the Elic Cocrystallized with Isofluorane in A Desensitized State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Elic Cocrystallized with Isofluorane in A Desensitized State within 5.0Å range: probe atom residue distance (Å) B Occ C:Br403 b:0.4 occ:1.00 N C:PHE78 3.0 78.2 1.0 CB C:PHE78 3.6 87.2 1.0 CA C:PHE78 3.8 68.3 1.0 CG C:GLU77 3.8 0.1 1.0 O C:PHE78 3.9 86.0 1.0 CA C:GLU77 3.9 85.3 1.0 CG1 C:VAL81 3.9 0.4 1.0 C C:GLU77 3.9 84.9 1.0 CD2 C:PHE78 3.9 69.7 1.0 CG C:PRO85 4.2 67.5 1.0 CD C:PRO85 4.2 80.2 1.0 CG C:PHE78 4.2 87.7 1.0 C C:PHE78 4.3 74.6 1.0 CB C:GLU77 4.3 85.1 1.0 ND2 B:ASN89 4.6 72.5 1.0 O C:LEU76 4.7 0.6 1.0 OE2 C:GLU77 4.8 0.8 1.0 CB C:VAL81 4.9 81.8 1.0 CD C:GLU77 4.9 0.4 1.0

Bromine binding site 7 out of 20 in the Elic Cocrystallized with Isofluorane in A Desensitized State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Elic Cocrystallized with Isofluorane in A Desensitized State within 5.0Å range: probe atom residue distance (Å) B Occ D:Br402 b:0.4 occ:1.00 N D:PHE78 3.4 89.1 1.0 CA D:GLU77 3.6 78.7 1.0 ND2 C:ASN89 3.9 85.6 1.0 CG D:GLU77 3.9 85.7 1.0 C D:GLU77 4.0 81.5 1.0 CB D:GLU77 4.1 70.6 1.0 O D:LEU76 4.1 81.2 1.0 CD D:PRO85 4.3 80.1 1.0 CB D:PHE78 4.4 76.2 1.0 CA D:PHE78 4.4 68.0 1.0 CG D:PRO85 4.4 77.3 1.0 CD2 D:PHE78 4.6 75.3 1.0 O D:PHE78 4.6 80.2 1.0 N D:GLU77 4.7 74.4 1.0 CG1 D:VAL81 4.7 80.6 1.0 C D:LEU76 4.8 86.0 1.0 C D:PHE78 4.9 67.7 1.0 OE2 D:GLU77 4.9 76.3 1.0 CG C:ASN89 4.9 86.6 1.0 CD D:GLU77 5.0 82.8 1.0 CG D:PHE78 5.0 76.7 1.0

Bromine binding site 8 out of 20 in the Elic Cocrystallized with Isofluorane in A Desensitized State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Elic Cocrystallized with Isofluorane in A Desensitized State within 5.0Å range: probe atom residue distance (Å) B Occ E:Br403 b:0.7 occ:1.00 N E:PHE78 3.5 80.6 1.0 CD E:PRO85 3.6 72.9 1.0 CG E:PRO85 3.7 72.7 1.0 CB E:PHE78 3.9 71.8 1.0 CD2 E:PHE78 4.0 71.1 1.0 CG1 E:VAL81 4.1 91.0 1.0 CA E:PHE78 4.3 72.3 1.0 CA E:GLU77 4.3 84.7 1.0 C E:GLU77 4.4 83.1 1.0 CG E:PHE78 4.4 80.6 1.0 CG E:GLU77 4.5 80.4 1.0 O E:PHE78 4.5 78.0 1.0 O E:LEU76 4.6 96.1 1.0 CB E:PRO85 4.9 74.0 1.0 ND2 D:ASN89 4.9 85.5 1.0 C E:PHE78 4.9 79.5 1.0 CB E:GLU77 4.9 66.8 1.0

Bromine binding site 9 out of 20 in the Elic Cocrystallized with Isofluorane in A Desensitized State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Elic Cocrystallized with Isofluorane in A Desensitized State within 5.0Å range: probe atom residue distance (Å) B Occ E:Br404 b:0.3 occ:1.00 CD2 E:LEU178 3.4 0.1 1.0 NH2 D:ARG91 3.8 95.7 1.0 NH1 D:ARG91 4.4 0.4 1.0 N E:SER179 4.5 0.7 1.0 CZ D:ARG91 4.5 0.6 1.0 CG E:LEU178 4.6 0.3 1.0 CG1 D:VAL40 4.9 77.7 1.0 CA E:LEU178 5.0 0.9 1.0 OD1 D:ASN103 5.0 0.2 1.0

Bromine binding site 10 out of 20 in the Elic Cocrystallized with Isofluorane in A Desensitized State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Elic Cocrystallized with Isofluorane in A Desensitized State within 5.0Å range: probe atom residue distance (Å) B Occ E:Br405 b:0.0 occ:1.00 NH1 E:ARG91 3.8 0.9 1.0 ND2 E:ASN103 4.1 0.2 1.0 NH2 E:ARG91 4.6 0.5 1.0 CZ E:ARG91 4.7 0.3 1.0 CG E:ASN103 4.9 0.2 1.0 CZ A:PHE188 4.9 0.4 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