Fluorine in PDB 6rv3: Crystal Structure of the Human Two Pore Domain Potassium Ion Channel Task-1 (K2P3.1) in A Closed Conformation with A Bound Inhibitor Bay 1000493

The structure of Crystal Structure of the Human Two Pore Domain Potassium Ion Channel Task-1 (K2P3.1) in A Closed Conformation with A Bound Inhibitor Bay 1000493, PDB code: 6rv3 was solved by K.E.J.Rodstrom, A.C.W.Pike, W.Zhang, A.Quigley, D.Speedman, S.M.M.Mukhopadhyay, L.Shrestha, R.Chalk, S.Venkaya, S.R.Bushell, A.Tessitore, N.Burgess-Brown, C.H.Arrowsmith, A.M.Edwards, C.Bountra, 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)	41.31 / 2.90
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.070, 204.500, 239.320, 90.00, 90.00, 90.00
R / Rfree (%)	23.5 / 24.2

The structure of Crystal Structure of the Human Two Pore Domain Potassium Ion Channel Task-1 (K2P3.1) in A Closed Conformation with A Bound Inhibitor Bay 1000493 also contains other interesting chemical elements:

Bromine	(Br)	4 atoms
Potassium	(K)	8 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Human Two Pore Domain Potassium Ion Channel Task-1 (K2P3.1) in A Closed Conformation with A Bound Inhibitor Bay 1000493 (pdb code 6rv3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of the Human Two Pore Domain Potassium Ion Channel Task-1 (K2P3.1) in A Closed Conformation with A Bound Inhibitor Bay 1000493, PDB code: 6rv3:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of the Human Two Pore Domain Potassium Ion Channel Task-1 (K2P3.1) in A Closed Conformation with A Bound Inhibitor Bay 1000493


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Human Two Pore Domain Potassium Ion Channel Task-1 (K2P3.1) in A Closed Conformation with A Bound Inhibitor Bay 1000493 within 5.0Å range: probe atom residue distance (Å) B Occ A:F300 b:45.0 occ:0.50 F1 A:KKQ300 0.0 45.0 0.5 C25 A:KKQ300 1.3 44.5 0.5 C8 A:KKQ300 2.0 49.7 0.5 N3 A:KKQ300 2.2 49.9 0.5 C24 A:KKQ300 2.4 43.4 0.5 C20 A:KKQ300 2.4 45.5 0.5 N4 A:KKQ300 2.5 50.1 0.5 C9 A:KKQ300 2.6 48.7 0.5 C7 A:KKQ300 2.8 49.4 0.5 C19 A:KKQ300 2.9 46.9 0.5 C6 A:KKQ300 2.9 51.2 0.5 O1 A:KKQ300 3.1 45.9 0.5 C12 A:KKQ300 3.3 49.1 0.5 C10 A:KKQ300 3.4 48.4 0.5 C23 A:KKQ300 3.6 43.1 0.5 C21 A:KKQ300 3.7 44.3 0.5 C11 A:KKQ300 3.7 48.7 0.5 N2 A:KKQ300 3.8 48.4 0.5 C13 A:KKQ300 3.9 46.5 0.5 CB B:PHE125 4.0 28.6 1.0 CD2 B:PHE125 4.0 31.1 1.0 C5 A:KKQ300 4.1 52.4 0.5 C22 A:KKQ300 4.1 43.3 0.5 CG B:PHE125 4.4 29.8 1.0 C4 A:KKQ300 4.4 49.2 0.5 CD2 B:LEU122 4.5 40.9 1.0 C14 A:KKQ300 4.6 46.0 0.5 O B:LEU232 4.8 27.4 1.0 C1 A:KKQ300 4.8 48.4 0.5 C18 A:KKQ300 4.9 45.5 0.5 CA B:GLY236 4.9 35.2 1.0 CA B:LEU122 5.0 31.8 1.0 CD2 B:LEU232 5.0 30.4 1.0 CE2 B:PHE125 5.0 34.1 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of the Human Two Pore Domain Potassium Ion Channel Task-1 (K2P3.1) in A Closed Conformation with A Bound Inhibitor Bay 1000493


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Human Two Pore Domain Potassium Ion Channel Task-1 (K2P3.1) in A Closed Conformation with A Bound Inhibitor Bay 1000493 within 5.0Å range: probe atom residue distance (Å) B Occ A:F300 b:53.7 occ:0.50 F1 A:KKQ300 0.0 53.7 0.5 C25 A:KKQ300 1.3 53.3 0.5 C8 A:KKQ300 2.0 46.8 0.5 C9 A:KKQ300 2.4 46.4 0.5 C24 A:KKQ300 2.4 52.4 0.5 C20 A:KKQ300 2.4 53.6 0.5 N3 A:KKQ300 2.4 46.6 0.5 N4 A:KKQ300 2.4 47.4 0.5 C19 A:KKQ300 2.8 53.9 0.5 C7 A:KKQ300 3.0 45.5 0.5 C6 A:KKQ300 3.0 47.2 0.5 C10 A:KKQ300 3.1 46.8 0.5 O1 A:KKQ300 3.1 53.6 0.5 C12 A:KKQ300 3.1 47.8 0.5 C11 A:KKQ300 3.4 47.4 0.5 C23 A:KKQ300 3.6 52.3 0.5 C21 A:KKQ300 3.7 53.3 0.5 N2 A:KKQ300 3.8 54.0 0.5 CD2 A:PHE125 3.8 36.1 1.0 CB A:PHE125 4.1 33.2 1.0 CD2 A:LEU122 4.1 42.4 1.0 C22 A:KKQ300 4.1 52.5 0.5 C5 A:KKQ300 4.2 48.1 0.5 C13 A:KKQ300 4.2 42.4 0.5 CG A:PHE125 4.3 34.7 1.0 C4 A:KKQ300 4.4 53.5 0.5 CG A:LEU122 4.7 38.9 1.0 CE2 A:PHE125 4.7 38.6 1.0 C1 A:KKQ300 4.8 53.5 0.5 CA A:LEU122 4.8 32.7 1.0 C14 A:KKQ300 4.9 41.2 0.5 O A:LEU232 5.0 35.8 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of the Human Two Pore Domain Potassium Ion Channel Task-1 (K2P3.1) in A Closed Conformation with A Bound Inhibitor Bay 1000493


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Human Two Pore Domain Potassium Ion Channel Task-1 (K2P3.1) in A Closed Conformation with A Bound Inhibitor Bay 1000493 within 5.0Å range: probe atom residue distance (Å) B Occ C:F306 b:76.0 occ:0.50 F1 C:KKQ306 0.0 76.0 0.5 C25 C:KKQ306 1.3 75.8 0.5 C8 C:KKQ306 2.0 58.9 0.5 N3 C:KKQ306 2.2 59.3 0.5 C24 C:KKQ306 2.4 76.0 0.5 C20 C:KKQ306 2.4 75.8 0.5 N4 C:KKQ306 2.5 59.0 0.5 C9 C:KKQ306 2.6 58.0 0.5 C7 C:KKQ306 2.8 59.5 0.5 C19 C:KKQ306 2.8 74.9 0.5 C6 C:KKQ306 2.9 58.8 0.5 O1 C:KKQ306 3.0 76.1 0.5 C12 C:KKQ306 3.3 57.9 0.5 C10 C:KKQ306 3.4 57.1 0.5 C23 C:KKQ306 3.6 76.5 0.5 C11 C:KKQ306 3.7 56.8 0.5 C21 C:KKQ306 3.7 76.5 0.5 N2 C:KKQ306 3.8 72.5 0.5 C13 C:KKQ306 3.9 60.0 0.5 CD2 D:PHE125 4.0 26.7 1.0 CB D:PHE125 4.1 25.1 1.0 C5 C:KKQ306 4.1 58.3 0.5 C22 C:KKQ306 4.1 76.8 0.5 CG D:PHE125 4.4 25.7 1.0 C4 C:KKQ306 4.4 70.7 0.5 CD2 D:LEU122 4.5 32.0 1.0 C14 C:KKQ306 4.6 60.5 0.5 O D:LEU232 4.8 27.7 1.0 C1 C:KKQ306 4.8 71.7 0.5 C18 C:KKQ306 4.9 59.8 0.5 CD2 D:LEU232 4.9 29.5 1.0 CE2 D:PHE125 4.9 29.2 1.0 CA D:GLY236 5.0 32.8 1.0 CA D:LEU122 5.0 25.1 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of the Human Two Pore Domain Potassium Ion Channel Task-1 (K2P3.1) in A Closed Conformation with A Bound Inhibitor Bay 1000493


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Human Two Pore Domain Potassium Ion Channel Task-1 (K2P3.1) in A Closed Conformation with A Bound Inhibitor Bay 1000493 within 5.0Å range: probe atom residue distance (Å) B Occ C:F306 b:62.3 occ:0.50 F1 C:KKQ306 0.0 62.3 0.5 C25 C:KKQ306 1.3 62.6 0.5 C8 C:KKQ306 2.0 67.2 0.5 C9 C:KKQ306 2.4 66.8 0.5 C24 C:KKQ306 2.4 62.4 0.5 C20 C:KKQ306 2.4 63.3 0.5 N3 C:KKQ306 2.4 67.3 0.5 N4 C:KKQ306 2.4 67.4 0.5 C19 C:KKQ306 2.8 63.0 0.5 C7 C:KKQ306 3.0 67.1 0.5 C6 C:KKQ306 3.0 67.6 0.5 C10 C:KKQ306 3.0 66.6 0.5 O1 C:KKQ306 3.1 63.6 0.5 C12 C:KKQ306 3.1 66.5 0.5 C11 C:KKQ306 3.4 66.2 0.5 C23 C:KKQ306 3.6 63.1 0.5 C21 C:KKQ306 3.7 63.9 0.5 N2 C:KKQ306 3.8 61.4 0.5 CD2 C:PHE125 3.8 34.1 1.0 CB C:PHE125 4.1 31.6 1.0 C22 C:KKQ306 4.1 63.9 0.5 C5 C:KKQ306 4.2 67.9 0.5 C13 C:KKQ306 4.2 66.2 0.5 CG C:PHE125 4.3 32.6 1.0 CD2 C:LEU122 4.3 40.1 1.0 C4 C:KKQ306 4.4 59.8 0.5 CA C:LEU122 4.7 31.5 1.0 CE2 C:PHE125 4.7 36.6 1.0 CG C:LEU122 4.7 36.0 1.0 C1 C:KKQ306 4.8 60.8 0.5 C14 C:KKQ306 4.9 65.9 0.5 O C:LEU232 5.0 40.5 1.0

K.E.J.Rodstrom, A.K.Kiper, W.Zhang, S.Rinne, A.C.W.Pike, M.Goldstein, L.Conrad, M.Delbeck, M.Hahn, H.Meier, M.Platzk, A.Quigley, D.Speedman, L.Shrestha, S.M.M.Mukhopadhyay, N.A.Burgess-Brown, S.J.Tucker, T.Mueller, N.Decher, E.P.Carpenter. A Unique Lower X-Gate in Task Channels Sequesters Inhibitors Within the Vestibule To Be Published.