Fluorine in PDB 8uap: Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 D311N in Complex with CCG273441

The structure of Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 D311N in Complex with CCG273441, PDB code: 8uap 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)	24.74 / 2.50
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	137.855, 137.855, 71.089, 90, 90, 90
R / Rfree (%)	22.7 / 26.7

The structure of Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 D311N in Complex with CCG273441 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 D311N in Complex with CCG273441 (pdb code 8uap). 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 D311N in Complex with CCG273441, PDB code: 8uap:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 D311N in Complex with CCG273441


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 D311N in Complex with CCG273441 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:213.1 occ:1.00 F34 A:W2T601 0.0 213.1 1.0 C02 A:W2T601 1.4 183.9 1.0 C03 A:W2T601 2.4 151.3 1.0 C01 A:W2T601 2.4 162.4 1.0 H A:GLY198 2.5 214.0 1.0 H031 A:W2T601 2.6 181.9 1.0 H011 A:W2T601 2.6 195.2 1.0 O A:GLY198 2.8 182.2 1.0 C A:GLY198 2.9 178.5 1.0 HA3 A:GLY195 3.0 212.5 1.0 N A:GLY198 3.0 178.0 1.0 HA A:GLU199 3.3 224.6 1.0 N A:GLU199 3.3 192.0 1.0 CA A:GLY198 3.4 177.6 1.0 H A:GLY196 3.4 223.2 1.0 H A:GLY195 3.5 217.5 1.0 CA A:GLY195 3.5 176.8 1.0 N A:GLY195 3.6 181.0 1.0 N A:GLY196 3.6 185.7 1.0 HA3 A:GLY198 3.6 213.4 1.0 C04 A:W2T601 3.6 152.3 1.0 C A:GLY195 3.6 183.3 1.0 C06 A:W2T601 3.6 155.3 1.0 H A:PHE197 3.7 226.8 1.0 H A:GLU199 3.8 230.8 1.0 CA A:GLU199 3.8 186.9 1.0 N A:PHE197 4.0 188.7 1.0 C A:PHE197 4.1 177.7 1.0 C05 A:W2T601 4.1 147.6 1.0 HA2 A:GLY198 4.3 213.4 1.0 C A:GLU199 4.3 176.5 1.0 C A:LYS194 4.3 179.2 1.0 C A:GLY196 4.3 195.9 1.0 HG23 A:VAL200 4.4 173.6 1.0 O A:GLY195 4.4 187.9 1.0 HA2 A:GLY195 4.4 212.5 1.0 O A:GLU199 4.4 159.0 1.0 HA A:LYS194 4.5 241.0 1.0 H041 A:W2T601 4.5 183.2 1.0 CA A:GLY196 4.5 195.8 1.0 H061 A:W2T601 4.5 186.7 1.0 CA A:PHE197 4.6 184.6 1.0 O A:ARG216 4.7 158.7 1.0 HB2 A:PHE197 4.7 227.8 1.0 HG22 A:VAL200 4.7 173.6 1.0 HE3 A:LYS215 4.8 201.0 1.0 HG3 A:LYS215 4.8 196.2 1.0 O A:LYS194 4.9 199.8 1.0 O A:GLY196 5.0 198.4 1.0 HD2 A:LYS215 5.0 208.5 1.0 CA A:LYS194 5.0 200.6 1.0

Y.Chen, A.Sonawane, R.Manda, R.K.Gadi, J.J.G.Tesmer, A.K.Ghosh. Development of A New Class of Potent and Highly Selective G Protein-Coupled Receptor Kinase 5 Inhibitors and Structural Insight From Crystal Structures of Inhibitor Complexes. Eur.J.Med.Chem. V. 264 15931 2023.
ISSN: ISSN 0223-5234
PubMed: 38016297
DOI: 10.1016/J.EJMECH.2023.115931