Fluorine in PDB 5iub: Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Compound 12X at 2.1A Resolution

The structure of Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Compound 12X at 2.1A Resolution, PDB code: 5iub was solved by E.Segala, D.Guo, R.K.Y.Cheng, A.Bortolato, F.Deflorian, A.S.Dore, J.C.Errey, L.H.Heitman, A.P.Ijzerman, F.H.Marshall, R.M.Cooke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.62 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	39.276, 179.551, 139.561, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 21.8

The structure of Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Compound 12X at 2.1A Resolution also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Compound 12X at 2.1A Resolution (pdb code 5iub). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Compound 12X at 2.1A Resolution, PDB code: 5iub:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Compound 12X at 2.1A Resolution


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 Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Compound 12X at 2.1A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F2401 b:37.0 occ:1.00 F18 A:6DV2401 0.0 37.0 1.0 C17 A:6DV2401 1.4 34.7 1.0 C16 A:6DV2401 2.4 31.4 1.0 C19 A:6DV2401 2.4 33.1 1.0 CB A:HIS264 3.6 23.1 1.0 O A:HOH2584 3.6 36.4 1.0 C15 A:6DV2401 3.7 28.6 1.0 C20 A:6DV2401 3.7 33.1 1.0 C14 A:6DV2401 4.2 31.0 1.0 CG A:HIS264 4.2 29.8 1.0 O A:HOH2603 4.5 58.7 1.0 CA A:HIS264 4.7 30.1 1.0 F21 A:6DV2401 4.8 35.6 1.0 ND1 A:HIS264 4.8 27.1 1.0 O A:HIS264 4.9 29.9 1.0 N A:HIS264 4.9 32.8 1.0 CD2 A:HIS264 5.0 20.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Compound 12X at 2.1A Resolution


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 Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Compound 12X at 2.1A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F2401 b:35.6 occ:1.00 F21 A:6DV2401 0.0 35.6 1.0 C20 A:6DV2401 1.4 33.1 1.0 C19 A:6DV2401 2.4 33.1 1.0 C14 A:6DV2401 2.4 31.0 1.0 N1 A:6DV2401 2.8 29.0 1.0 C10 A:6DV2401 3.0 24.7 1.0 N A:LEU267 3.1 25.0 1.0 O A:ALA265 3.1 21.8 1.0 CA A:LEU267 3.2 27.4 1.0 C A:PRO266 3.4 24.6 1.0 C17 A:6DV2401 3.6 34.7 1.0 C15 A:6DV2401 3.7 28.6 1.0 CB A:LEU267 3.7 32.7 1.0 O A:PRO266 3.7 25.6 1.0 O A:HOH2553 3.8 45.5 1.0 CG A:MET270 3.8 26.9 1.0 ND1 A:HIS264 3.9 27.1 1.0 C09 A:6DV2401 4.0 22.3 1.0 CA A:PRO266 4.1 25.6 1.0 CD1 A:LEU267 4.1 43.1 1.0 C16 A:6DV2401 4.1 31.4 1.0 C A:ALA265 4.2 24.8 1.0 CE1 A:HIS264 4.2 23.8 1.0 C12 A:6DV2401 4.3 27.1 1.0 CG A:LEU267 4.5 40.5 1.0 C A:LEU267 4.5 23.7 1.0 N A:PRO266 4.7 27.2 1.0 CB A:MET270 4.7 17.2 1.0 F18 A:6DV2401 4.8 37.0 1.0 O A:HOH2602 4.8 57.5 1.0 CG A:HIS264 4.8 29.8 1.0 C13 A:6DV2401 4.9 20.4 1.0 O A:LEU267 5.0 25.4 1.0

E.Segala, D.Guo, R.K.Cheng, A.Bortolato, F.Deflorian, A.S.Dore, J.C.Errey, L.H.Heitman, A.P.Ijzerman, F.H.Marshall, R.M.Cooke. Controlling the Dissociation of Ligands From the Adenosine A2A Receptor Through Modulation of Salt Bridge Strength. J.Med.Chem. V. 59 6470 2016.
ISSN: ISSN 0022-2623
PubMed: 27312113
DOI: 10.1021/ACS.JMEDCHEM.6B00653