Zinc 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:

Fluorine

(F)

2 atoms

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc was determined in the The Crystal Structure of Human Chemokine Receptor CCR5 in Complex with Compound 34, PDB code: 6aky:

Zinc binding site 1 out of 1 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 Zinc with other atoms in the Zn 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:Zn2001 b:88.8 occ:1.00 SG A:CYS1042 2.4 97.4 1.0 SG A:CYS1039 2.4 84.8 1.0 SG A:CYS1006 2.7 91.3 1.0 SG A:CYS1009 2.8 94.7 1.0 CB A:CYS1039 3.2 81.0 1.0 CB A:CYS1042 3.5 93.7 1.0 CB A:CYS1009 3.6 90.7 1.0 CB A:CYS1006 3.6 87.5 1.0 N A:CYS1042 3.8 93.3 1.0 N A:CYS1009 4.1 90.7 1.0 CA A:CYS1042 4.2 93.4 1.0 CG2 A:VAL1044 4.2 94.5 1.0 CA A:CYS1009 4.4 90.1 1.0 CB A:TYR1011 4.5 81.5 1.0 CB A:LEU1041 4.6 91.0 1.0 CB A:VAL1008 4.6 94.3 1.0 N A:GLY1043 4.7 94.8 1.0 CA A:CYS1039 4.7 80.9 1.0 C A:LEU1041 4.8 96.4 1.0 C A:CYS1042 5.0 98.2 1.0 N A:GLY1010 5.0 87.2 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