Fluorine in PDB 6gt3: Crystal Structure of the A2A-STAR2-BRIL562 in Complex with AZD4635 at 2.0A Resolution

The structure of Crystal Structure of the A2A-STAR2-BRIL562 in Complex with AZD4635 at 2.0A Resolution, PDB code: 6gt3 was solved by A.Borodovsky, Y.Wang, N.Deng, M.Ye, T.L.Stephen, K.Goodwin, R.Goodwin, N.Strittmatter, J.Shaw, K.Sachsenmeier, J.D.Clarke, C.Hay, C.Reimer, S.P.Andrews, G.A.Brown, M.Congreve, R.K.Y.Cheng, A.S.Dore, J.S.Mason, F.H.Marshall, M.P.Weir, P.Lyne, R.Woessner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.80 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	39.550, 179.714, 140.776, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 20.1

The structure of Crystal Structure of the A2A-STAR2-BRIL562 in Complex with AZD4635 at 2.0A Resolution also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of the A2A-STAR2-BRIL562 in Complex with AZD4635 at 2.0A Resolution (pdb code 6gt3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of the A2A-STAR2-BRIL562 in Complex with AZD4635 at 2.0A Resolution, PDB code: 6gt3:

Fluorine binding site 1 out of 1 in the Crystal Structure of the A2A-STAR2-BRIL562 in Complex with AZD4635 at 2.0A 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 the A2A-STAR2-BRIL562 in Complex with AZD4635 at 2.0A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F2401 b:23.4 occ:1.00 F20 A:F9Q2401 0.0 23.4 1.0 C19 A:F9Q2401 1.3 19.0 1.0 C18 A:F9Q2401 2.5 19.1 1.0 C21 A:F9Q2401 2.5 19.3 1.0 O A:HOH2561 2.9 24.9 1.0 CE1 A:HIS250 3.1 16.5 1.0 O A:HOH2558 3.2 19.3 1.0 NE2 A:HIS250 3.3 13.5 1.0 CZ3 A:TRP246 3.4 10.7 1.0 CE3 A:TRP246 3.5 13.7 1.0 C22 A:F9Q2401 3.8 19.6 1.0 C17 A:F9Q2401 3.8 19.4 1.0 OD1 A:ASN181 3.9 21.1 1.0 CD2 A:LEU85 4.0 18.5 1.0 ND1 A:HIS250 4.2 12.6 1.0 C16 A:F9Q2401 4.4 19.7 1.0 CD2 A:HIS250 4.4 12.4 1.0 CH2 A:TRP246 4.5 11.3 1.0 CE A:MET177 4.5 11.9 1.0 CD2 A:TRP246 4.7 14.2 1.0 CG A:HIS250 4.9 13.7 1.0 CB A:ALA88 4.9 11.7 1.0 CG A:ASN181 4.9 20.6 1.0

A.Borodovsky, Y.Wang, N.Deng, M.Ye, T.L.Stephen, K.Goodwin, R.Goodwin, N.Strittmatter, J.Shaw, K.Sachsenmeier, J.D.Clarke, C.Hay, C.Reimer, S.P.Andrews, G.A.Brown, M.Congreve, R.K.Y.Cheng, A.S.Dore, J.S.Mason, F.H.Marshall, M.P.Weir, P.Lyne, R.Woessner. Preclinical Pharmacodynamics and Antitumor Activity of AZD4635, A Novel Adenosine 2A Receptor Inhibitor That Reverses Adenosine Mediated Immune Suppression To Be Published.