Fluorine in PDB 8cu7: Crystal Structure of A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517

The structure of Crystal Structure of A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517, PDB code: 8cu7 was solved by A.Shiriaeva, D.-J.Park, G.Kim, Y.Lee, X.Hou, D.B.Jarhad, G.Kim, J.Yu, Y.E.Hyun, W.Kim, Z.-G.Gao, K.A.Jacobson, G.W.Han, R.C.Stevens, L.S.Jeong, S.Choi, V.Cherezov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.89 / 2.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	39.456, 179.58, 140.873, 90, 90, 90
R / Rfree (%)	17.7 / 21.1

The structure of Crystal Structure of A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517 (pdb code 8cu7). 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 A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517, PDB code: 8cu7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517


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 A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1234 b:37.0 occ:1.00 F1 A:ETF1234 0.0 37.0 1.0 C1 A:ETF1234 1.3 38.6 1.0 F3 A:ETF1234 2.2 41.2 1.0 F2 A:ETF1234 2.2 43.4 1.0 C2 A:ETF1234 2.3 41.2 1.0 O A:ETF1234 2.7 43.2 1.0 N A:ALA235 3.8 21.7 1.0 CB A:SER234 3.8 25.6 1.0 CD1 A:ILE292 3.8 29.1 1.0 CE1 A:TYR288 4.0 24.1 1.0 C A:SER234 4.0 25.1 1.0 CA A:ALA235 4.0 25.3 1.0 CD1 A:TYR288 4.3 25.6 1.0 CB A:ALA235 4.3 27.0 1.0 O A:HOH1310 4.3 39.6 1.0 O A:SER234 4.4 21.8 1.0 O A:ALA231 4.4 25.3 1.0 CA A:SER234 4.6 27.6 1.0 CG1 A:ILE238 4.8 27.9 1.0 CG1 A:ILE292 4.9 31.5 1.0 OG A:SER234 4.9 28.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517


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 A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1234 b:43.4 occ:1.00 F2 A:ETF1234 0.0 43.4 1.0 C1 A:ETF1234 1.3 38.6 1.0 F3 A:ETF1234 2.2 41.2 1.0 F1 A:ETF1234 2.2 37.0 1.0 C2 A:ETF1234 2.4 41.2 1.0 O A:HOH1310 2.7 39.6 1.0 O A:ETF1234 2.8 43.2 1.0 CG2 A:VAL45 3.6 25.2 1.0 CD1 A:ILE292 3.8 29.1 1.0 OD1 A:ASN42 3.9 26.8 1.0 CE1 A:TYR288 3.9 24.1 1.0 CD1 A:TYR288 4.3 25.6 1.0 CG2 A:THR41 4.7 26.2 1.0 CZ A:TYR288 4.8 22.8 1.0 CB A:VAL45 4.9 20.6 1.0 OH A:TYR288 5.0 19.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517


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 A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1234 b:41.2 occ:1.00 F3 A:ETF1234 0.0 41.2 1.0 C1 A:ETF1234 1.3 38.6 1.0 F1 A:ETF1234 2.2 37.0 1.0 F2 A:ETF1234 2.2 43.4 1.0 C2 A:ETF1234 2.4 41.2 1.0 O A:ETF1234 3.5 43.2 1.0 CG2 A:ILE98 3.6 23.1 1.0 CB A:ALA235 3.7 27.0 1.0 CA A:ALA235 4.0 25.3 1.0 CG2 A:VAL45 4.1 25.2 1.0 O A:HOH1358 4.1 28.3 1.0 CD1 A:ILE98 4.3 17.6 1.0 O A:HOH1310 4.4 39.6 1.0 CG2 A:THR41 4.4 26.2 1.0 N A:ALA235 4.5 21.7 1.0 CE1 A:TYR288 4.6 24.1 1.0 CG1 A:ILE98 4.8 18.4 1.0 CB A:ILE98 4.8 14.9 1.0

A.Shiriaeva, D.Park, G.Kim, Y.Lee, X.Hou, D.B.Jarhad, G.Kim, J.Yu, Y.E.Hyun, W.Kim, Z.G.Gao, K.A.Jacobson, G.W.Han, R.C.Stevens, L.S.Jeong, S.Choi, V.Cherezov. Gpcr Agonist-to-Antagonist Conversion: Enabling the Design of Nucleoside Functional Switches For the A 2A Adenosine Receptor. J.Med.Chem. V. 65 11648 2022.
ISSN: ISSN 0022-2623
PubMed: 35977382
DOI: 10.1021/ACS.JMEDCHEM.2C00462