Fluorine in PDB 7m94: Bovine Sigma-2 Receptor Bound to Roluperidone

The structure of Bovine Sigma-2 Receptor Bound to Roluperidone, PDB code: 7m94 was solved by A.Alon, A.C.Kruse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.84 / 2.71
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.05, 54.161, 99.699, 90, 91.09, 90
R / Rfree (%)	21.3 / 25.4

The binding sites of Fluorine atom in the Bovine Sigma-2 Receptor Bound to Roluperidone (pdb code 7m94). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Bovine Sigma-2 Receptor Bound to Roluperidone, PDB code: 7m94:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Bovine Sigma-2 Receptor Bound to Roluperidone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Bovine Sigma-2 Receptor Bound to Roluperidone within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:78.5 occ:1.00 F A:YT7201 0.0 78.5 1.0 C19 A:YT7201 1.4 99.9 1.0 C18 A:YT7201 2.3 102.3 1.0 C20 A:YT7201 2.3 82.4 1.0 OE1 A:GLN77 3.1 66.5 1.0 NE2 A:GLN77 3.2 69.6 1.0 OG1 A:THR110 3.4 67.1 1.0 CG2 A:THR107 3.4 59.6 1.0 CD A:GLN77 3.5 63.8 1.0 C17 A:YT7201 3.6 99.2 1.0 C21 A:YT7201 3.6 83.6 1.0 O A:HOH301 3.9 62.3 1.0 C16 A:YT7201 4.1 86.8 1.0 CD2 A:LEU111 4.1 59.1 1.0 CB A:THR107 4.2 52.0 1.0 CA A:THR107 4.3 47.6 1.0 CB A:THR110 4.3 55.7 1.0 OG1 A:THR107 4.3 53.7 1.0 O A:THR107 4.6 48.3 1.0 CG2 A:THR110 4.7 49.3 1.0 CD A:GLU73 4.8 91.2 1.0 OE2 A:GLU73 4.8 88.5 1.0 C A:THR107 4.9 50.7 1.0

Fluorine binding site 2 out of 4 in the Bovine Sigma-2 Receptor Bound to Roluperidone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Bovine Sigma-2 Receptor Bound to Roluperidone within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:83.4 occ:1.00 F B:YT7201 0.0 83.4 1.0 C19 B:YT7201 1.4 74.9 1.0 C18 B:YT7201 2.3 75.6 1.0 C20 B:YT7201 2.3 72.6 1.0 NE2 B:GLN77 3.0 59.0 1.0 OG1 B:THR110 3.0 56.2 1.0 OE1 B:GLN77 3.3 61.2 1.0 CD B:GLN77 3.5 57.5 1.0 C17 B:YT7201 3.6 76.4 1.0 C21 B:YT7201 3.6 73.7 1.0 CG2 B:THR107 3.7 49.6 1.0 CB B:THR110 3.9 46.8 1.0 C16 B:YT7201 4.1 78.4 1.0 CG2 B:THR110 4.1 45.2 1.0 O B:HOH303 4.1 51.6 1.0 CA B:THR107 4.2 44.4 1.0 CB B:THR107 4.4 47.7 1.0 OG1 B:THR107 4.5 54.6 1.0 O B:THR107 4.5 44.1 1.0 C B:THR107 4.9 47.0 1.0 CG B:GLN77 5.0 55.8 1.0

Fluorine binding site 3 out of 4 in the Bovine Sigma-2 Receptor Bound to Roluperidone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Bovine Sigma-2 Receptor Bound to Roluperidone within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:73.8 occ:1.00 F C:YT7201 0.0 73.8 1.0 C19 C:YT7201 1.4 69.7 1.0 C18 C:YT7201 2.3 67.0 1.0 C20 C:YT7201 2.3 72.5 1.0 OE1 C:GLN77 2.6 63.9 1.0 NE2 C:GLN77 3.0 58.3 1.0 O C:HOH302 3.1 60.0 1.0 CD C:GLN77 3.1 59.4 1.0 CG2 C:THR107 3.2 62.8 1.0 C17 C:YT7201 3.6 72.7 1.0 C21 C:YT7201 3.6 72.5 1.0 OG1 C:THR107 3.7 61.0 1.0 OG1 C:THR110 3.7 57.5 1.0 CB C:THR107 3.8 60.9 1.0 CA C:THR107 3.9 58.4 1.0 C16 C:YT7201 4.1 73.5 1.0 O C:THR107 4.6 55.5 1.0 CG C:GLN77 4.6 58.1 1.0 C C:THR107 4.7 56.6 1.0 CB C:THR110 4.8 54.0 1.0 N C:THR107 5.0 57.9 1.0

Fluorine binding site 4 out of 4 in the Bovine Sigma-2 Receptor Bound to Roluperidone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Bovine Sigma-2 Receptor Bound to Roluperidone within 5.0Å range: probe atom residue distance (Å) B Occ D:F201 b:71.4 occ:1.00 F D:YT7201 0.0 71.4 1.0 C19 D:YT7201 1.4 77.5 1.0 C20 D:YT7201 2.3 76.7 1.0 C18 D:YT7201 2.3 77.1 1.0 NE2 D:GLN77 2.6 61.3 1.0 OG1 D:THR110 2.8 60.5 1.0 CD D:GLN77 3.4 62.8 1.0 OE1 D:GLN77 3.4 62.8 1.0 CB D:THR110 3.5 52.3 1.0 CG2 D:THR110 3.5 51.0 1.0 C21 D:YT7201 3.6 78.9 1.0 C17 D:YT7201 3.6 77.8 1.0 CG2 D:THR107 4.0 56.2 1.0 C16 D:YT7201 4.1 83.2 1.0 CA D:THR107 4.1 47.9 1.0 NE2 D:HIS106 4.3 53.0 1.0 CD2 D:HIS106 4.4 54.0 1.0 CB D:THR107 4.5 50.3 1.0 OG1 D:THR107 4.6 52.2 1.0 O D:HOH301 4.6 62.1 1.0 O D:THR107 4.7 47.2 1.0 O D:PHE69 4.7 59.8 1.0 CG D:GLN77 4.8 62.9 1.0 OE1 D:GLU73 4.9 92.0 1.0 O D:HIS106 4.9 46.4 1.0 C D:THR107 5.0 49.0 1.0 N D:THR107 5.0 47.8 1.0 CA D:THR110 5.0 51.0 1.0

A.Alon, J.Lyu, J.M.Braz, T.A.Tummino, V.Craik, M.J.O'meara, C.M.Webb, D.S.Radchenko, Y.S.Moroz, X.P.Huang, Y.Liu, B.L.Roth, J.J.Irwin, A.I.Basbaum, B.K.Shoichet, A.C.Kruse. Structures of the Sigma 2 Receptor Enable Docking For Bioactive Ligand Discovery Nature 2021.
ISSN: ESSN 1476-4687
DOI: 10.1038/S41586-021-04175-X