Bromine in PDB 6fli: The Active Form of A Pentameric Ion Channel (Stelic) Gated By Alkaline pH - Co-Crystallization with 4-Bromo Cinnamic Acid

The structure of The Active Form of A Pentameric Ion Channel (Stelic) Gated By Alkaline pH - Co-Crystallization with 4-Bromo Cinnamic Acid, PDB code: 6fli was solved by H.Hu, M.Delarue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 3.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	222.690, 112.660, 144.830, 90.00, 111.21, 90.00
R / Rfree (%)	19.8 / 22.5

The binding sites of Bromine atom in the The Active Form of A Pentameric Ion Channel (Stelic) Gated By Alkaline pH - Co-Crystallization with 4-Bromo Cinnamic Acid (pdb code 6fli). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the The Active Form of A Pentameric Ion Channel (Stelic) Gated By Alkaline pH - Co-Crystallization with 4-Bromo Cinnamic Acid, PDB code: 6fli:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the The Active Form of A Pentameric Ion Channel (Stelic) Gated By Alkaline pH - Co-Crystallization with 4-Bromo Cinnamic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of The Active Form of A Pentameric Ion Channel (Stelic) Gated By Alkaline pH - Co-Crystallization with 4-Bromo Cinnamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:0.7 occ:1.00 BR A:DQZ402 0.0 0.7 1.0 C2 A:DQZ402 1.9 0.5 1.0 C3 A:DQZ402 2.8 0.8 1.0 C1 A:DQZ402 2.9 0.5 1.0 H2 A:DQZ402 3.0 0.6 1.0 H1 A:DQZ402 3.0 0.5 1.0 CB A:TYR104 4.1 40.8 1.0 C4 A:DQZ402 4.1 0.8 1.0 C A:DQZ402 4.1 0.3 1.0 CE3 A:TRP40 4.2 58.1 1.0 CG2 A:ILE38 4.4 46.5 1.0 CG1 A:VAL102 4.4 50.5 1.0 CG A:TYR104 4.4 41.1 1.0 CD2 A:TYR104 4.5 41.8 1.0 CD A:PRO76 4.5 54.0 1.0 CE2 A:PHE64 4.6 51.1 1.0 CD1 A:ILE94 4.6 48.7 1.0 CG A:PRO76 4.6 58.1 1.0 C5 A:DQZ402 4.7 0.3 1.0 CZ3 A:TRP40 4.7 59.5 1.0 CB A:ILE38 4.7 44.3 1.0 CD1 A:ILE38 4.7 49.0 1.0 H3 A:DQZ402 5.0 0.8 1.0 H A:DQZ402 5.0 0.4 1.0

Bromine binding site 2 out of 5 in the The Active Form of A Pentameric Ion Channel (Stelic) Gated By Alkaline pH - Co-Crystallization with 4-Bromo Cinnamic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of The Active Form of A Pentameric Ion Channel (Stelic) Gated By Alkaline pH - Co-Crystallization with 4-Bromo Cinnamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:96.2 occ:1.00 BR B:DQZ402 0.0 96.2 1.0 C2 B:DQZ402 1.9 92.4 1.0 C1 B:DQZ402 2.8 91.4 1.0 C3 B:DQZ402 2.8 90.1 1.0 H2 B:DQZ402 2.9 90.5 1.0 H1 B:DQZ402 3.0 91.5 1.0 CB B:TYR104 4.1 37.9 1.0 C B:DQZ402 4.1 89.9 1.0 C4 B:DQZ402 4.1 87.3 1.0 CG2 B:ILE38 4.2 39.2 1.0 CE3 B:TRP40 4.3 50.9 1.0 CG B:TYR104 4.4 38.7 1.0 CD2 B:TYR104 4.5 38.4 1.0 CG1 B:VAL102 4.5 49.1 1.0 CD B:PRO76 4.5 45.4 1.0 CG B:PRO76 4.6 49.7 1.0 CD1 B:ILE38 4.6 32.7 1.0 CB B:ILE38 4.6 36.8 1.0 C5 B:DQZ402 4.7 86.0 1.0 CD1 B:ILE94 4.7 47.9 1.0 CE2 B:PHE64 4.7 44.4 1.0 CZ3 B:TRP40 4.8 52.0 1.0 H3 B:DQZ402 5.0 87.1 1.0 H B:DQZ402 5.0 90.5 1.0

Bromine binding site 3 out of 5 in the The Active Form of A Pentameric Ion Channel (Stelic) Gated By Alkaline pH - Co-Crystallization with 4-Bromo Cinnamic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of The Active Form of A Pentameric Ion Channel (Stelic) Gated By Alkaline pH - Co-Crystallization with 4-Bromo Cinnamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Br402 b:0.9 occ:1.00 BR C:DQZ402 0.0 0.9 1.0 C2 C:DQZ402 1.9 0.7 1.0 C1 C:DQZ402 2.8 1.0 1.0 C3 C:DQZ402 2.8 0.1 1.0 H1 C:DQZ402 2.9 0.9 1.0 H2 C:DQZ402 3.0 0.1 1.0 CB C:TYR104 4.1 36.8 1.0 C C:DQZ402 4.1 99.7 1.0 C4 C:DQZ402 4.1 97.5 1.0 CE3 C:TRP40 4.2 46.8 1.0 CG2 C:ILE38 4.4 35.1 1.0 CG1 C:VAL102 4.4 48.6 1.0 CG C:TYR104 4.5 38.1 1.0 CD C:PRO76 4.5 41.4 1.0 CD2 C:TYR104 4.5 39.1 1.0 CE2 C:PHE64 4.6 45.6 1.0 CG C:PRO76 4.6 46.2 1.0 CD1 C:ILE94 4.6 37.0 1.0 CD1 C:ILE38 4.7 26.8 1.0 C5 C:DQZ402 4.7 95.0 1.0 CZ3 C:TRP40 4.7 46.9 1.0 CB C:ILE38 4.7 34.5 1.0 H C:DQZ402 5.0 99.8 1.0 H3 C:DQZ402 5.0 97.4 1.0

Bromine binding site 4 out of 5 in the The Active Form of A Pentameric Ion Channel (Stelic) Gated By Alkaline pH - Co-Crystallization with 4-Bromo Cinnamic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of The Active Form of A Pentameric Ion Channel (Stelic) Gated By Alkaline pH - Co-Crystallization with 4-Bromo Cinnamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ D:Br402 b:0.3 occ:1.00 BR D:DQZ402 0.0 0.3 1.0 C2 D:DQZ402 1.9 0.4 1.0 C1 D:DQZ402 2.8 0.8 1.0 C3 D:DQZ402 2.8 0.8 1.0 H1 D:DQZ402 2.9 0.6 1.0 H2 D:DQZ402 3.0 0.8 1.0 CB D:TYR104 4.1 56.4 1.0 C D:DQZ402 4.1 0.9 1.0 C4 D:DQZ402 4.1 0.5 1.0 CE3 D:TRP40 4.2 61.3 1.0 CG2 D:ILE38 4.3 53.1 1.0 CG1 D:VAL102 4.5 61.7 1.0 CG D:TYR104 4.5 54.7 1.0 CD D:PRO76 4.5 52.6 1.0 CD2 D:TYR104 4.5 53.0 1.0 CG D:PRO76 4.6 57.4 1.0 CE2 D:PHE64 4.7 56.3 1.0 CB D:ILE38 4.7 51.8 1.0 CD1 D:ILE94 4.7 58.3 1.0 CD1 D:ILE38 4.7 48.0 1.0 C5 D:DQZ402 4.7 0.1 1.0 CZ3 D:TRP40 4.7 61.1 1.0 H3 D:DQZ402 5.0 0.4 1.0 H D:DQZ402 5.0 0.1 1.0

Bromine binding site 5 out of 5 in the The Active Form of A Pentameric Ion Channel (Stelic) Gated By Alkaline pH - Co-Crystallization with 4-Bromo Cinnamic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of The Active Form of A Pentameric Ion Channel (Stelic) Gated By Alkaline pH - Co-Crystallization with 4-Bromo Cinnamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ E:Br402 b:0.0 occ:1.00 BR E:DQZ402 0.0 0.0 1.0 C2 E:DQZ402 1.9 0.2 1.0 C1 E:DQZ402 2.8 0.9 1.0 C3 E:DQZ402 2.9 0.0 1.0 H1 E:DQZ402 2.9 0.7 1.0 H2 E:DQZ402 3.0 0.1 1.0 CB E:TYR104 4.1 58.1 1.0 C E:DQZ402 4.1 0.9 1.0 C4 E:DQZ402 4.1 0.3 1.0 CE3 E:TRP40 4.2 75.7 1.0 CG2 E:ILE38 4.2 64.7 1.0 CD E:PRO76 4.4 71.5 1.0 CG E:PRO76 4.5 76.3 1.0 CG E:TYR104 4.5 57.7 1.0 CG1 E:VAL102 4.5 63.6 1.0 CD2 E:TYR104 4.5 57.5 1.0 CD1 E:ILE38 4.6 59.8 1.0 CB E:ILE38 4.6 61.4 1.0 C5 E:DQZ402 4.7 0.8 1.0 CZ3 E:TRP40 4.7 76.0 1.0 CE2 E:PHE64 4.8 64.9 1.0 CD1 E:ILE94 4.8 61.7 1.0 H E:DQZ402 5.0 0.9 1.0 H3 E:DQZ402 5.0 0.1 1.0

H.Hu, A.Nemecz, C.Van Renterghem, Z.Fourati, L.Sauguet, P.J.Corringer, M.Delarue. Crystal Structures of A Pentameric Ion Channel Gated By Alkaline pH Show A Widely Open Pore and Identify A Cavity For Modulation. Proc. Natl. Acad. Sci. V. 115 E3959 2018U.S.A..
ISSN: ESSN 1091-6490
PubMed: 29632192
DOI: 10.1073/PNAS.1717700115