Fluorine in PDB 6li0: Crystal Structure of GPR52 in Complex with Agonist C17

The structure of Crystal Structure of GPR52 in Complex with Agonist C17, PDB code: 6li0 was solved by Z.P.Luo, X.Lin, F.Xu, G.W.Han, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.89 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.970, 88.360, 156.280, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 22

The binding sites of Fluorine atom in the Crystal Structure of GPR52 in Complex with Agonist C17 (pdb code 6li0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of GPR52 in Complex with Agonist C17, PDB code: 6li0:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of GPR52 in Complex with Agonist C17


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 GPR52 in Complex with Agonist C17 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1401 b:71.3 occ:1.00 F1 A:EN61401 0.0 71.3 1.0 C16 A:EN61401 1.3 67.9 1.0 F2 A:EN61401 2.0 71.9 1.0 F3 A:EN61401 2.1 69.7 1.0 C14 A:EN61401 2.3 68.7 1.0 C15 A:EN61401 2.9 56.2 1.0 O A:HIS186 3.3 65.4 1.0 C13 A:EN61401 3.4 64.5 1.0 CG2 A:ILE189 3.5 69.8 1.0 CE2 A:PHE117 3.5 65.7 1.0 CZ A:PHE117 3.6 77.6 1.0 CD1 A:ILE189 3.7 79.4 1.0 CG1 A:ILE189 4.1 64.2 1.0 C10 A:EN61401 4.2 62.3 1.0 C A:HIS186 4.4 52.4 1.0 CG2 A:ILE47 4.4 68.0 1.0 CB A:ILE189 4.4 60.6 1.0 CD1 A:ILE47 4.5 69.6 1.0 SG A:CYS94 4.5 66.6 1.0 C12 A:EN61401 4.6 67.5 1.0 CG2 A:THR98 4.7 73.0 1.0 CA A:HIS186 4.8 64.0 1.0 CD2 A:PHE117 4.8 64.8 1.0 C11 A:EN61401 4.9 59.9 1.0 CB A:CYS94 4.9 56.2 1.0 CE1 A:PHE117 4.9 73.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of GPR52 in Complex with Agonist C17


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 GPR52 in Complex with Agonist C17 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1401 b:71.9 occ:1.00 F2 A:EN61401 0.0 71.9 1.0 C16 A:EN61401 1.3 67.9 1.0 F1 A:EN61401 2.0 71.3 1.0 F3 A:EN61401 2.1 69.7 1.0 C14 A:EN61401 2.4 68.7 1.0 C15 A:EN61401 3.0 56.2 1.0 O A:HIS186 3.4 65.4 1.0 C13 A:EN61401 3.5 64.5 1.0 CB A:HIS186 3.8 78.8 1.0 CZ A:PHE117 3.8 77.6 1.0 CA A:HIS186 3.8 64.0 1.0 SG A:CYS94 3.8 66.6 1.0 CE2 A:PHE117 3.8 65.7 1.0 ND1 A:HIS186 4.0 68.8 1.0 CD1 A:ILE307 4.0 82.0 1.0 C A:HIS186 4.1 52.4 1.0 CG1 A:ILE307 4.2 67.2 1.0 C10 A:EN61401 4.3 62.3 1.0 CG A:HIS186 4.4 66.5 1.0 CG2 A:THR303 4.6 64.0 1.0 C12 A:EN61401 4.7 67.5 1.0 CG1 A:ILE121 4.9 64.0 1.0 CB A:CYS94 5.0 56.2 1.0 C11 A:EN61401 5.0 59.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of GPR52 in Complex with Agonist C17


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 GPR52 in Complex with Agonist C17 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1401 b:69.7 occ:1.00 F3 A:EN61401 0.0 69.7 1.0 C16 A:EN61401 1.3 67.9 1.0 F1 A:EN61401 2.1 71.3 1.0 F2 A:EN61401 2.1 71.9 1.0 C14 A:EN61401 2.4 68.7 1.0 C13 A:EN61401 2.8 64.5 1.0 SG A:CYS94 3.3 66.6 1.0 CG2 A:ILE47 3.4 68.0 1.0 C15 A:EN61401 3.7 56.2 1.0 CB A:CYS94 3.8 56.2 1.0 C12 A:EN61401 4.2 67.5 1.0 CG1 A:ILE307 4.3 67.2 1.0 CG1 A:ILE47 4.5 62.0 1.0 CD1 A:ILE47 4.5 69.6 1.0 CZ A:PHE117 4.5 77.6 1.0 CB A:ILE47 4.5 72.9 1.0 CD1 A:ILE307 4.5 82.0 1.0 CA A:CYS94 4.8 59.0 1.0 C10 A:EN61401 4.8 62.3 1.0 CG2 A:ILE307 4.8 70.6 1.0 CE2 A:PHE117 4.9 65.7 1.0 O A:HIS186 5.0 65.4 1.0

X.Lin, M.Y.Li, N.D.Wang, Y.R.Wu, Z.P.Luo, S.M.Guo, G.W.Han, X.Xie, S.B.Li, Y.Yue, X.H.Wei, Y.Chen, S.W.Zhao, J.Wu, M.Lei, F.Xu. Structural Basis of Ligand Recognition and Self-Activation of Orphan GPR52 Nature 2020.
ISSN: ESSN 1476-4687
DOI: 10.1038/S41586-020-2019-0