Fluorine in PDB 5v02: A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa

The structure of A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa, PDB code: 5v02 was solved by S.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.02 / 1.78
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	77.762, 66.554, 65.131, 90.00, 94.27, 90.00
R / Rfree (%)	19.4 / 21.5

The structure of A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Fluorine atom in the A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa (pdb code 5v02). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa, PDB code: 5v02:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa within 5.0Å range: probe atom residue distance (Å) B Occ R:F201 b:67.0 occ:1.00 F1 R:657201 0.0 67.0 1.0 C7 R:657201 1.3 66.8 1.0 F3 R:657201 2.2 66.8 1.0 F2 R:657201 2.2 66.7 1.0 O1 R:657201 2.3 64.0 1.0 H3 R:657201 2.6 59.9 1.0 C6 R:657201 2.9 61.1 1.0 C5 R:657201 3.0 59.7 1.0 CD1 R:ILE63 3.1 45.8 1.0 CD1 R:LEU32 4.0 44.9 1.0 CD1 B:LEU480 4.0 37.1 1.0 C1 R:657201 4.1 60.4 1.0 C4 R:657201 4.3 59.6 1.0 CD2 R:LEU32 4.3 45.6 1.0 H1 R:657201 4.4 60.5 1.0 CG1 R:ILE63 4.5 46.5 1.0 O R:MET51 4.6 43.5 1.0 CG2 R:VAL55 4.7 62.4 1.0 CG1 R:VAL55 4.8 61.7 1.0 CG R:LEU32 4.8 42.4 1.0

Fluorine binding site 2 out of 3 in the A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa within 5.0Å range: probe atom residue distance (Å) B Occ R:F201 b:66.7 occ:1.00 F2 R:657201 0.0 66.7 1.0 C7 R:657201 1.3 66.8 1.0 F3 R:657201 2.2 66.8 1.0 F1 R:657201 2.2 67.0 1.0 O1 R:657201 2.3 64.0 1.0 C6 R:657201 2.7 61.1 1.0 H1 R:657201 3.2 60.5 1.0 C1 R:657201 3.3 60.4 1.0 CD1 R:PHE68 3.4 43.3 1.0 C5 R:657201 3.6 59.7 1.0 H3 R:657201 3.9 59.9 1.0 CE1 R:PHE68 4.0 43.3 1.0 CD1 R:ILE63 4.0 45.8 1.0 C2 R:657201 4.4 60.4 1.0 CG R:PHE68 4.5 41.5 1.0 CE R:MET72 4.5 44.3 1.0 CG2 R:ILE63 4.5 48.4 1.0 CG2 R:VAL55 4.6 62.4 1.0 C4 R:657201 4.6 59.6 1.0 CA R:PHE68 4.6 42.2 1.0 CB R:PHE68 4.7 42.2 1.0 CG1 R:VAL55 4.8 61.7 1.0 C3 R:657201 5.0 59.1 1.0

Fluorine binding site 3 out of 3 in the A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of A Positive Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Riluzole and Cyppa within 5.0Å range: probe atom residue distance (Å) B Occ R:F201 b:66.8 occ:1.00 F3 R:657201 0.0 66.8 1.0 C7 R:657201 1.3 66.8 1.0 F2 R:657201 2.2 66.7 1.0 F1 R:657201 2.2 67.0 1.0 O1 R:657201 2.2 64.0 1.0 C6 R:657201 3.5 61.1 1.0 CD1 R:LEU32 3.8 44.9 1.0 CD2 R:PHE19 3.9 45.5 1.0 CE2 R:PHE19 3.9 48.0 1.0 CD1 B:LEU480 3.9 37.1 1.0 CE1 R:PHE68 4.0 43.3 1.0 CD1 R:PHE68 4.0 43.3 1.0 CB B:LEU480 4.1 30.9 1.0 H1 R:657201 4.1 60.5 1.0 H3 R:657201 4.2 59.9 1.0 C5 R:657201 4.3 59.7 1.0 C1 R:657201 4.3 60.4 1.0 CG B:LEU480 4.4 36.5 1.0 CG R:PHE19 4.4 43.8 1.0 CD1 R:ILE63 4.5 45.8 1.0 CZ R:PHE19 4.5 46.3 1.0 CD1 R:ILE27 4.5 43.3 1.0 CD2 B:LEU480 4.7 42.0 1.0 CD1 R:PHE19 4.9 48.4 1.0 CE1 R:PHE19 4.9 49.3 1.0

L.T.Cho, A.J.Alexandrou, R.Torella, J.Knafels, J.Hobbs, T.Taylor, A.Loucif, A.Konopacka, S.Bell, E.B.Stevens, J.Pandit, R.Horst, J.M.Withka, D.C.Pryde, S.Liu, G.T.Young. An Intracellular Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared By Multiple Chemotypes. Structure V. 26 533 2018.
ISSN: ISSN 1878-4186
PubMed: 29576321
DOI: 10.1016/J.STR.2018.02.017