Fluorine in PDB 5olv: Structure of the A2A-STAR2-BRIL562-LUAA47070 Complex at 2.0A Obtained From in Meso Soaking Experiments.

The structure of Structure of the A2A-STAR2-BRIL562-LUAA47070 Complex at 2.0A Obtained From in Meso Soaking Experiments., PDB code: 5olv was solved by P.Rucktooa, R.K.Y.Cheng, E.Segala, T.Geng, J.C.Errey, G.A.Brown, R.Cooke, F.H.Marshall, A.S.Dore, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.08 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	39.429, 180.774, 140.903, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 20.8

The structure of Structure of the A2A-STAR2-BRIL562-LUAA47070 Complex at 2.0A Obtained From in Meso Soaking Experiments. also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Structure of the A2A-STAR2-BRIL562-LUAA47070 Complex at 2.0A Obtained From in Meso Soaking Experiments. (pdb code 5olv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of the A2A-STAR2-BRIL562-LUAA47070 Complex at 2.0A Obtained From in Meso Soaking Experiments., PDB code: 5olv:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of the A2A-STAR2-BRIL562-LUAA47070 Complex at 2.0A Obtained From in Meso Soaking Experiments.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the A2A-STAR2-BRIL562-LUAA47070 Complex at 2.0A Obtained From in Meso Soaking Experiments. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:22.1 occ:1.00 F11 A:9Y21201 0.0 22.1 1.0 C10 A:9Y21201 1.3 19.8 1.0 C09 A:9Y21201 2.4 17.4 1.0 C12 A:9Y21201 2.4 17.0 1.0 N08 A:9Y21201 2.8 18.3 1.0 O07 A:9Y21201 2.9 20.4 1.0 C06 A:9Y21201 3.0 21.7 1.0 CD1 A:ILE274 3.6 19.9 1.0 C15 A:9Y21201 3.6 15.0 1.0 C13 A:9Y21201 3.6 15.8 1.0 O A:HOH1361 3.7 40.7 1.0 O A:HOH1325 3.7 23.1 1.0 CE A:MET270 3.8 22.6 1.0 C03 A:9Y21201 3.9 19.7 1.0 C01 A:9Y21201 4.0 21.8 1.0 CB A:PHE168 4.0 18.6 1.0 C14 A:9Y21201 4.1 13.2 1.0 C05 A:9Y21201 4.2 18.1 1.0 O A:HOH1383 4.3 22.5 1.0 C02 A:9Y21201 4.3 21.0 1.0 CG1 A:ILE274 4.6 17.5 1.0 F16 A:9Y21201 4.7 18.9 1.0 CG A:PHE168 4.7 18.8 1.0 C17 A:9Y21201 4.9 18.3 1.0

Fluorine binding site 2 out of 2 in the Structure of the A2A-STAR2-BRIL562-LUAA47070 Complex at 2.0A Obtained From in Meso Soaking Experiments.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the A2A-STAR2-BRIL562-LUAA47070 Complex at 2.0A Obtained From in Meso Soaking Experiments. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:18.9 occ:1.00 F16 A:9Y21201 0.0 18.9 1.0 C15 A:9Y21201 1.3 15.0 1.0 C09 A:9Y21201 2.3 17.4 1.0 C14 A:9Y21201 2.3 13.2 1.0 N08 A:9Y21201 2.7 18.3 1.0 O A:HOH1335 3.2 17.5 1.0 CA A:ALA63 3.5 19.2 1.0 CB A:ALA63 3.5 16.9 1.0 C13 A:9Y21201 3.6 15.8 1.0 C10 A:9Y21201 3.6 19.8 1.0 CD1 A:ILE66 3.8 18.9 1.0 CG2 A:ILE66 3.8 17.2 1.0 C06 A:9Y21201 3.9 21.7 1.0 CB A:ILE66 3.9 20.0 1.0 O A:ALA63 4.0 20.3 1.0 C12 A:9Y21201 4.1 17.0 1.0 C A:ALA63 4.2 17.1 1.0 O07 A:9Y21201 4.4 20.4 1.0 CG1 A:ILE66 4.5 18.3 1.0 O A:HOH1367 4.5 20.6 1.0 N A:ALA63 4.6 18.5 1.0 O A:HOH1370 4.6 19.4 1.0 F11 A:9Y21201 4.7 22.1 1.0 CD1 A:ILE274 4.7 19.9 1.0 CB A:PHE168 4.7 18.6 1.0 C17 A:9Y21201 4.8 18.3 1.0 C05 A:9Y21201 4.8 18.1 1.0 CD2 A:PHE168 4.8 16.1 1.0 O18 A:9Y21201 5.0 19.9 1.0 OH A:TYR9 5.0 22.9 1.0

P.Rucktooa, R.K.Y.Cheng, E.Segala, T.Geng, J.C.Errey, G.A.Brown, R.M.Cooke, F.H.Marshall, A.S.Dore. Towards High Throughput Gpcr Crystallography: in Meso Soaking of Adenosine A2A Receptor Crystals. Sci Rep V. 8 41 2018.
ISSN: ESSN 2045-2322
PubMed: 29311713
DOI: 10.1038/S41598-017-18570-W