Bromine in PDB 4xdl: Crystal Structure of Human Two Pore Domain Potassium Ion Channel TREK2 (K2P10.1) in Complex with A Brominated Fluoxetine Derivative.

The structure of Crystal Structure of Human Two Pore Domain Potassium Ion Channel TREK2 (K2P10.1) in Complex with A Brominated Fluoxetine Derivative., PDB code: 4xdl was solved by A.Mackenzie, A.C.W.Pike, Y.Y.Dong, S.Mukhopadhyay, G.F.Ruda, P.E.Brennan, C.H.Arrowsmith, A.M.Edwards, C.Bountra, N.A.Burgess-Brown, E.P.Carpenter, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 3.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	101.710, 109.840, 166.740, 90.00, 90.00, 90.00
R / Rfree (%)	23.5 / 26.3

The structure of Crystal Structure of Human Two Pore Domain Potassium Ion Channel TREK2 (K2P10.1) in Complex with A Brominated Fluoxetine Derivative. also contains other interesting chemical elements:

Fluorine	(F)	12 atoms
Potassium	(K)	6 atoms
Cadmium	(Cd)	2 atoms

The binding sites of Bromine atom in the Crystal Structure of Human Two Pore Domain Potassium Ion Channel TREK2 (K2P10.1) in Complex with A Brominated Fluoxetine Derivative. (pdb code 4xdl). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Human Two Pore Domain Potassium Ion Channel TREK2 (K2P10.1) in Complex with A Brominated Fluoxetine Derivative., PDB code: 4xdl:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Human Two Pore Domain Potassium Ion Channel TREK2 (K2P10.1) in Complex with A Brominated Fluoxetine Derivative.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Two Pore Domain Potassium Ion Channel TREK2 (K2P10.1) in Complex with A Brominated Fluoxetine Derivative. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br605 b:0.8 occ:0.80 BR A:40D605 0.0 0.8 0.8 C15 A:40D605 1.9 0.0 1.0 C14 A:40D605 2.8 0.9 1.0 C10 A:40D605 2.9 0.4 1.0 O A:40D605 3.0 0.6 1.0 O B:ILE194 3.9 0.8 1.0 CB B:ILE197 3.9 0.2 1.0 CD B:PRO198 3.9 0.8 1.0 CG2 B:ILE197 3.9 0.1 1.0 CG B:PRO198 3.9 1.0 1.0 O B:ALA193 4.0 0.6 1.0 C13 A:40D605 4.1 0.3 1.0 C11 A:40D605 4.2 0.5 1.0 CA B:ILE194 4.4 0.9 1.0 CG2 A:THR280 4.5 0.0 1.0 C B:ILE194 4.5 1.0 1.0 CD1 B:ILE197 4.5 0.5 1.0 N B:PRO198 4.6 0.6 1.0 C12 A:40D605 4.7 0.8 1.0 CG1 B:ILE197 4.8 0.7 1.0 C B:ALA193 4.8 0.9 1.0 CA B:ILE197 4.9 0.6 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Human Two Pore Domain Potassium Ion Channel TREK2 (K2P10.1) in Complex with A Brominated Fluoxetine Derivative.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Two Pore Domain Potassium Ion Channel TREK2 (K2P10.1) in Complex with A Brominated Fluoxetine Derivative. within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:0.6 occ:0.80 BR B:40D402 0.0 0.6 0.8 C15 B:40D402 1.9 0.9 1.0 C14 B:40D402 2.8 0.1 1.0 C10 B:40D402 2.9 1.0 1.0 O B:40D402 3.0 0.9 1.0 CG2 B:THR280 4.1 1.0 1.0 C13 B:40D402 4.2 0.8 1.0 C11 B:40D402 4.2 0.8 1.0 O A:ILE194 4.2 0.8 1.0 CA A:ILE194 4.6 0.4 1.0 C12 B:40D402 4.7 0.0 1.0 CG A:PRO198 4.7 0.7 1.0 O A:ALA193 4.8 0.5 1.0 CG2 A:ILE197 4.8 0.1 1.0 CD A:PRO198 4.8 0.7 1.0 CB A:ILE197 4.9 1.0 1.0 C A:ILE194 4.9 0.5 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Human Two Pore Domain Potassium Ion Channel TREK2 (K2P10.1) in Complex with A Brominated Fluoxetine Derivative.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Human Two Pore Domain Potassium Ion Channel TREK2 (K2P10.1) in Complex with A Brominated Fluoxetine Derivative. within 5.0Å range: probe atom residue distance (Å) B Occ C:Br604 b:0.7 occ:0.80 BR C:40D604 0.0 0.7 0.8 C15 C:40D604 1.9 0.2 1.0 C14 C:40D604 2.8 0.9 1.0 C10 C:40D604 2.9 0.3 1.0 O C:40D604 3.0 0.6 1.0 C13 C:40D604 4.2 0.2 1.0 C11 C:40D604 4.2 0.7 1.0 CG2 C:THR280 4.2 1.0 1.0 O D:ILE194 4.3 1.0 1.0 CG D:PRO198 4.4 0.8 1.0 CG2 D:ILE197 4.5 0.3 1.0 CD D:PRO198 4.6 0.4 1.0 CB D:ILE197 4.6 0.5 1.0 C12 C:40D604 4.7 0.8 1.0 O D:ALA193 4.7 0.9 1.0 CA D:ILE194 4.8 0.1 1.0 C D:ILE194 4.9 0.9 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Human Two Pore Domain Potassium Ion Channel TREK2 (K2P10.1) in Complex with A Brominated Fluoxetine Derivative.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Human Two Pore Domain Potassium Ion Channel TREK2 (K2P10.1) in Complex with A Brominated Fluoxetine Derivative. within 5.0Å range: probe atom residue distance (Å) B Occ D:Br404 b:0.5 occ:0.80 BR D:40D404 0.0 0.5 0.8 C15 D:40D404 1.9 0.8 1.0 C14 D:40D404 2.8 0.4 1.0 C10 D:40D404 2.9 0.7 1.0 O D:40D404 3.0 0.9 1.0 O C:ILE194 3.9 0.5 1.0 CG C:PRO198 4.1 0.5 1.0 CD C:PRO198 4.1 0.8 1.0 CB C:ILE197 4.1 0.8 1.0 O C:ALA193 4.1 0.8 1.0 C13 D:40D404 4.1 0.1 1.0 C11 D:40D404 4.2 0.1 1.0 CG2 C:ILE197 4.2 0.1 1.0 CA C:ILE194 4.4 0.8 1.0 CG2 D:THR280 4.4 0.9 1.0 C C:ILE194 4.5 0.8 1.0 CD1 C:ILE197 4.6 0.3 1.0 C12 D:40D404 4.7 0.1 1.0 N C:PRO198 4.8 0.2 1.0 C C:ALA193 4.9 0.3 1.0 CG1 C:ILE197 5.0 0.4 1.0

A.C.W.Pike, A.Mackenzie, C.Mcclenaghan, P.Aryal, L.Dong, A.Quigley, M.Grieben, S.Goubin, S.Mukhopadhyay, G.F.Ruda, M.V.Clausen, L.Cao, P.E.Brennan, N.A.Burgess-Brown, M.S.P.Sansom, S.J.Tucker, E.P.Carpenter. K2P Channel Gating Mechanisms Revealed By Structures of Trek-2 and A Complex with Prozac Science V. 347 2015.
ISSN: ESSN 1095-9203
DOI: 10.1126/SCIENCE.1261512