Fluorine in PDB 7epe: Crystal Structure of MGLU2 Bound to NAM563

The structure of Crystal Structure of MGLU2 Bound to NAM563, PDB code: 7epe was solved by J.Du, D.Wang, S.Lin, S.Han, B.Wu, Q.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.82 / 2.50
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	58.521, 86.402, 99.63, 90, 90, 90
R / Rfree (%)	23.9 / 27.2

The binding sites of Fluorine atom in the Crystal Structure of MGLU2 Bound to NAM563 (pdb code 7epe). 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 MGLU2 Bound to NAM563, PDB code: 7epe:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of MGLU2 Bound to NAM563


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 MGLU2 Bound to NAM563 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:92.3 occ:1.00 F A:J9R1202 0.0 92.3 1.0 C14 A:J9R1202 1.3 89.0 1.0 F2 A:J9R1202 2.1 90.7 1.0 F1 A:J9R1202 2.1 90.0 1.0 C13 A:J9R1202 2.4 82.7 1.0 C15 A:J9R1202 2.7 81.3 1.0 O1 A:J9R1202 3.2 81.5 1.0 CD2 A:LEU777 3.3 77.9 1.0 CD2 A:LEU732 3.7 78.5 1.0 N3 A:J9R1202 3.9 81.4 1.0 CB A:LEU777 4.0 74.0 1.0 O A:LEU777 4.0 76.2 1.0 CG A:LEU777 4.2 78.1 1.0 CA A:LEU777 4.4 73.6 1.0 C12 A:J9R1202 4.5 80.1 1.0 C A:LEU777 4.5 75.2 1.0 CD1 A:LEU777 4.8 77.7 1.0 C11 A:J9R1202 4.8 79.7 1.0 C10 A:J9R1202 4.9 82.0 1.0 C9 A:J9R1202 5.0 80.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of MGLU2 Bound to NAM563


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 MGLU2 Bound to NAM563 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:90.0 occ:1.00 F1 A:J9R1202 0.0 90.0 1.0 C14 A:J9R1202 1.3 89.0 1.0 F2 A:J9R1202 2.1 90.7 1.0 F A:J9R1202 2.1 92.3 1.0 C13 A:J9R1202 2.4 82.7 1.0 C15 A:J9R1202 3.3 81.3 1.0 O1 A:J9R1202 3.4 81.5 1.0 CD1 A:LEU729 4.0 91.8 1.0 CD2 A:LEU732 4.3 78.5 1.0 C12 A:J9R1202 4.6 80.1 1.0 N3 A:J9R1202 4.7 81.4 1.0 CD2 A:LEU729 4.7 95.2 1.0 CD1 A:TYR781 4.9 79.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of MGLU2 Bound to NAM563


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 MGLU2 Bound to NAM563 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:90.7 occ:1.00 F2 A:J9R1202 0.0 90.7 1.0 C14 A:J9R1202 1.3 89.0 1.0 F A:J9R1202 2.1 92.3 1.0 F1 A:J9R1202 2.1 90.0 1.0 C13 A:J9R1202 2.4 82.7 1.0 O1 A:J9R1202 2.5 81.5 1.0 CB A:TYR781 3.4 73.8 1.0 O A:LEU777 3.6 76.2 1.0 C15 A:J9R1202 3.7 81.3 1.0 CD1 A:TYR781 3.8 79.7 1.0 C12 A:J9R1202 3.9 80.1 1.0 CG A:TYR781 4.0 77.3 1.0 CA A:TYR781 4.0 71.8 1.0 N A:TYR781 4.1 70.0 1.0 C A:LEU777 4.4 75.2 1.0 N3 A:J9R1202 4.5 81.4 1.0 C11 A:J9R1202 4.9 79.7 1.0 CB A:LEU777 4.9 74.0 1.0 CE1 A:TYR781 4.9 82.5 1.0 CA A:LEU777 5.0 73.6 1.0

J.Du, D.Wang, H.Fan, C.Xu, L.Tai, S.Lin, S.Han, Q.Tan, X.Wang, T.Xu, H.Zhang, X.Chu, C.Yi, P.Liu, X.Wang, Y.Zhou, J.-P.Pin, P.Rondard, H.Liu, J.Liu, F.Sun, B.Wu, Q.Zhao. Structures of Human MGLU2 and MGLU7 Homo- and Heterodimers. Nature 2021.
ISSN: ESSN 1476-4687
DOI: 10.1038/S41586-021-03641-W