Fluorine in PDB 6aky: The Crystal Structure of Human Chemokine Receptor CCR5 in Complex with Compound 34

The structure of The Crystal Structure of Human Chemokine Receptor CCR5 in Complex with Compound 34, PDB code: 6aky was solved by Y.Zhu, Q.Zhao, B.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.56 / 2.80
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.585, 101.483, 136.569, 90.00, 90.00, 90.00
R / Rfree (%)	27.5 / 28.3

The structure of The Crystal Structure of Human Chemokine Receptor CCR5 in Complex with Compound 34 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the The Crystal Structure of Human Chemokine Receptor CCR5 in Complex with Compound 34 (pdb code 6aky). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Crystal Structure of Human Chemokine Receptor CCR5 in Complex with Compound 34, PDB code: 6aky:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Crystal Structure of Human Chemokine Receptor CCR5 in Complex with Compound 34


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of Human Chemokine Receptor CCR5 in Complex with Compound 34 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2003 b:72.5 occ:1.00 F1 A:A4X2003 0.0 72.5 1.0 C18 A:A4X2003 1.4 69.6 1.0 F2 A:A4X2003 2.2 69.3 1.0 C23 A:A4X2003 2.4 68.1 1.0 C24 A:A4X2003 2.4 68.2 1.0 C21 A:A4X2003 3.0 67.3 1.0 C22 A:A4X2003 3.0 67.2 1.0 CE2 A:PHE182 3.5 84.1 1.0 C17 A:A4X2003 3.6 67.6 1.0 CG A:LYS191 4.0 90.6 1.0 CZ A:PHE182 4.3 82.3 1.0 CD2 A:PHE182 4.5 81.3 1.0 CA A:LYS191 4.5 79.9 1.0 O A:LYS191 4.6 84.1 1.0 C16 A:A4X2003 4.7 68.0 1.0 O1 A:A4X2003 4.7 71.2 1.0 CB A:LYS191 4.9 81.7 1.0

Fluorine binding site 2 out of 2 in the The Crystal Structure of Human Chemokine Receptor CCR5 in Complex with Compound 34


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of Human Chemokine Receptor CCR5 in Complex with Compound 34 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2003 b:69.3 occ:1.00 F2 A:A4X2003 0.0 69.3 1.0 C18 A:A4X2003 1.3 69.6 1.0 F1 A:A4X2003 2.2 72.5 1.0 C23 A:A4X2003 2.3 68.1 1.0 C24 A:A4X2003 2.4 68.2 1.0 OG1 A:THR259 3.2 93.5 1.0 OG1 A:THR195 3.3 76.8 1.0 O A:LYS191 3.6 84.1 1.0 CG A:LYS191 3.6 90.6 1.0 C21 A:A4X2003 3.7 67.3 1.0 C22 A:A4X2003 3.7 67.2 1.0 C17 A:A4X2003 4.2 67.6 1.0 CA A:LYS191 4.3 79.9 1.0 C A:LYS191 4.3 83.4 1.0 CB A:THR259 4.3 93.7 1.0 CG2 A:THR259 4.4 90.8 1.0 CB A:LYS191 4.5 81.7 1.0 CB A:THR195 4.7 75.2 1.0 CD1 A:LEU255 4.8 81.1 1.0

P.Peng, H.Chen, Y.Zhu, Z.Wang, J.Li, R.H.Luo, J.Wang, L.Chen, L.M.Yang, H.Jiang, X.Xie, B.Wu, Y.T.Zheng, H.Liu. Structure-Based Design of 1-Heteroaryl-1,3-Propanediamine Derivatives As A Novel Series of Cc-Chemokine Receptor 5 Antagonists. J. Med. Chem. V. 61 9621 2018.
ISSN: ISSN 1520-4804
PubMed: 30234300
DOI: 10.1021/ACS.JMEDCHEM.8B01077