Fluorine in PDB 9bre: Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 in Complex with GRL019-21

The structure of Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 in Complex with GRL019-21, PDB code: 9bre was solved by Y.Chen, J.J.G.Tesmer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.55 / 2.80
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	137.973, 137.973, 70.82, 90, 90, 90
R / Rfree (%)	21 / 26

The binding sites of Fluorine atom in the Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 in Complex with GRL019-21 (pdb code 9bre). 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 Human G Protein-Coupled Receptor Kinase 5 in Complex with GRL019-21, PDB code: 9bre:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 in Complex with GRL019-21


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 Human G Protein-Coupled Receptor Kinase 5 in Complex with GRL019-21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:106.5 occ:1.00 F35 A:W3F601 0.0 106.5 1.0 C02 A:W3F601 1.4 99.3 1.0 C03 A:W3F601 2.4 92.2 1.0 C01 A:W3F601 2.4 99.9 1.0 H031 A:W3F601 2.6 112.2 1.0 H011 A:W3F601 2.6 121.4 1.0 O A:GLY196 3.1 127.0 1.0 C A:GLY198 3.1 117.6 1.0 O A:GLY198 3.2 118.4 1.0 N A:GLU199 3.4 112.7 1.0 H A:GLY198 3.4 154.4 1.0 HD23 A:LEU217 3.6 190.2 1.0 N A:GLY198 3.6 127.5 1.0 HA3 A:GLY198 3.6 153.1 1.0 CA A:GLY198 3.6 126.4 1.0 C04 A:W3F601 3.6 87.4 1.0 C06 A:W3F601 3.6 88.2 1.0 H A:GLY195 3.7 145.7 1.0 O A:GLU199 3.7 98.9 1.0 HA3 A:GLY195 3.7 149.2 1.0 HD21 A:LEU217 3.7 190.2 1.0 H A:GLU199 3.7 136.7 1.0 HA A:GLU199 3.7 135.1 1.0 HG23 A:VAL200 3.8 106.1 1.0 CA A:GLU199 3.9 111.4 1.0 C A:GLY195 3.9 120.2 1.0 CD2 A:LEU217 4.0 157.2 1.0 HG2 A:LYS215 4.0 100.3 1.0 C A:GLY196 4.0 128.5 1.0 HE2 A:LYS215 4.0 90.9 1.0 C A:GLU199 4.0 105.2 1.0 HD22 A:LEU217 4.0 190.2 1.0 N A:GLY195 4.1 120.2 1.0 CA A:GLY195 4.1 123.1 1.0 C05 A:W3F601 4.1 75.8 1.0 HG3 A:LYS215 4.2 100.3 1.0 N A:GLY196 4.2 118.0 1.0 O A:GLY195 4.2 119.3 1.0 C A:PHE197 4.3 141.9 1.0 HE3 A:LYS215 4.4 90.9 1.0 H A:GLY196 4.4 143.1 1.0 H041 A:W3F601 4.5 106.3 1.0 H061 A:W3F601 4.5 107.2 1.0 CG A:LYS215 4.5 82.4 1.0 HA2 A:GLY198 4.6 153.1 1.0 CE A:LYS215 4.6 74.5 1.0 CG2 A:VAL200 4.7 87.2 1.0 CA A:GLY196 4.7 124.6 1.0 O A:ARG216 4.7 113.1 1.0 N A:PHE197 4.8 150.8 1.0 O A:PHE197 4.8 138.6 1.0 HB2 A:PHE197 4.9 182.4 1.0 N A:VAL200 5.0 108.8 1.0 CA A:PHE197 5.0 152.1 1.0 HA A:LYS194 5.0 165.3 1.0

A.K.Ghosh, Y.Chen, R.K.Gadi, A.Sonawane, S.P.Gamage, J.G.Tesmer. Design, Synthesis, and X-Ray Structural Studies of A Series of Highly Potent, Selective, and Drug-Like G Protein-Coupled Receptor Kinase 5 Inhibitors. Eur.J.Med.Chem. V. 282 17024 2025.
ISSN: ISSN 0223-5234
PubMed: 39549325
DOI: 10.1016/J.EJMECH.2024.117024