Fluorine in PDB 4mbs: Crystal Structure of the CCR5 Chemokine Receptor

The structure of Crystal Structure of the CCR5 Chemokine Receptor, PDB code: 4mbs was solved by Q.Tan, Y.Zhu, G.W.Han, J.Li, G.Fenalti, H.Liu, V.Cherezov, R.C.Stevens, Gpcrnetwork (Gpcr), Q.Zhao, B.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.33 / 2.71
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.920, 103.520, 137.470, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 26.3

The structure of Crystal Structure of the CCR5 Chemokine Receptor also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of the CCR5 Chemokine Receptor (pdb code 4mbs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of the CCR5 Chemokine Receptor, PDB code: 4mbs:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of the CCR5 Chemokine Receptor


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 CCR5 Chemokine Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:55.4 occ:1.00 F1 A:MRV1101 0.0 55.4 1.0 C18 A:MRV1101 1.4 54.8 1.0 F2 A:MRV1101 2.2 54.5 1.0 C23 A:MRV1101 2.4 51.6 1.0 C24 A:MRV1101 2.4 57.3 1.0 C21 A:MRV1101 2.9 51.2 1.0 C22 A:MRV1101 3.0 57.0 1.0 CE2 A:PHE182 3.2 89.7 1.0 C17 A:MRV1101 3.5 55.3 1.0 CZ A:PHE182 3.5 86.6 1.0 CG A:LYS191 4.2 73.0 1.0 CA A:LYS191 4.3 57.9 1.0 CD2 A:PHE182 4.4 88.2 1.0 C16 A:MRV1101 4.6 58.2 1.0 O1 A:MRV1101 4.6 61.2 1.0 O A:LYS191 4.7 56.7 1.0 CB A:LYS191 4.7 62.1 1.0 CB A:GLN194 4.8 54.9 1.0 CE1 A:PHE182 4.9 86.9 1.0 OG1 A:THR195 5.0 66.1 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of the CCR5 Chemokine Receptor


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 the CCR5 Chemokine Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:54.5 occ:1.00 F2 A:MRV1101 0.0 54.5 1.0 C18 A:MRV1101 1.4 54.8 1.0 F1 A:MRV1101 2.2 55.4 1.0 C23 A:MRV1101 2.4 51.6 1.0 C24 A:MRV1101 2.4 57.3 1.0 OG1 A:THR259 3.4 89.4 1.0 OG1 A:THR195 3.5 66.1 1.0 C21 A:MRV1101 3.7 51.2 1.0 CG A:LYS191 3.8 73.0 1.0 C22 A:MRV1101 3.8 57.0 1.0 O A:LYS191 3.8 56.7 1.0 CA A:LYS191 3.9 57.9 1.0 CB A:LYS191 4.0 62.1 1.0 C17 A:MRV1101 4.2 55.3 1.0 C A:LYS191 4.3 60.6 1.0 CD1 A:LEU255 4.4 71.4 1.0 CB A:THR259 4.7 93.2 1.0 CG2 A:THR259 4.8 88.8 1.0 CB A:THR195 4.9 64.8 1.0 CE2 A:PHE182 4.9 89.7 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of the CCR5 Chemokine Receptor


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 the CCR5 Chemokine Receptor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:57.4 occ:1.00 F1 B:MRV1101 0.0 57.4 1.0 C18 B:MRV1101 1.4 56.8 1.0 F2 B:MRV1101 2.1 57.6 1.0 C23 B:MRV1101 2.4 54.1 1.0 C24 B:MRV1101 2.4 55.9 1.0 C21 B:MRV1101 3.0 54.3 1.0 C22 B:MRV1101 3.1 54.2 1.0 CE2 B:PHE182 3.2 86.9 1.0 CZ B:PHE182 3.6 83.3 1.0 C17 B:MRV1101 3.6 55.2 1.0 CG B:LYS191 4.2 83.9 1.0 CD2 B:PHE182 4.5 85.6 1.0 CA B:LYS191 4.7 67.8 1.0 C16 B:MRV1101 4.8 57.5 1.0 O1 B:MRV1101 4.9 60.8 1.0 CE1 B:PHE182 5.0 84.1 1.0 O B:LYS191 5.0 68.9 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of the CCR5 Chemokine Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the CCR5 Chemokine Receptor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:57.6 occ:1.00 F2 B:MRV1101 0.0 57.6 1.0 C18 B:MRV1101 1.3 56.8 1.0 F1 B:MRV1101 2.1 57.4 1.0 C23 B:MRV1101 2.3 54.1 1.0 C24 B:MRV1101 2.4 55.9 1.0 OG1 B:THR195 3.4 65.2 1.0 OG1 B:THR259 3.4 88.3 1.0 CG B:LYS191 3.7 83.9 1.0 C21 B:MRV1101 3.7 54.3 1.0 C22 B:MRV1101 3.8 54.2 1.0 O B:LYS191 4.0 68.9 1.0 C17 B:MRV1101 4.2 55.2 1.0 CA B:LYS191 4.3 67.8 1.0 CD1 B:LEU255 4.3 72.7 1.0 CB B:LYS191 4.4 72.2 1.0 C B:LYS191 4.6 71.6 1.0 CB B:THR259 4.7 92.6 1.0 CB B:THR195 4.8 66.3 1.0 CE2 B:PHE182 4.8 86.9 1.0 CG2 B:THR259 4.9 86.9 1.0

Q.Tan, Y.Zhu, J.Li, Z.Chen, G.W.Han, I.Kufareva, T.Li, L.Ma, G.Fenalti, J.Li, W.Zhang, X.Xie, H.Yang, H.Jiang, V.Cherezov, H.Liu, R.C.Stevens, Q.Zhao, B.Wu. Structure of the CCR5 Chemokine Receptor-Hiv Entry Inhibitor Maraviroc Complex. Science V. 341 1387 2013.
ISSN: ISSN 0036-8075
PubMed: 24030490
DOI: 10.1126/SCIENCE.1241475