Chlorine in PDB 5gmz: Hepatitis B Virus Core Protein Y132A Mutant in Complex with 4-Methyl Heteroaryldihydropyrimidine

The structure of Hepatitis B Virus Core Protein Y132A Mutant in Complex with 4-Methyl Heteroaryldihydropyrimidine, PDB code: 5gmz was solved by Z.H.Xu, Z.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.31 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	66.017, 67.215, 87.669, 68.10, 68.43, 83.07
R / Rfree (%)	17.4 / 19.6

The structure of Hepatitis B Virus Core Protein Y132A Mutant in Complex with 4-Methyl Heteroaryldihydropyrimidine also contains other interesting chemical elements:

Fluorine

(F)

21 atoms

The binding sites of Chlorine atom in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with 4-Methyl Heteroaryldihydropyrimidine (pdb code 5gmz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with 4-Methyl Heteroaryldihydropyrimidine, PDB code: 5gmz:

Chlorine binding site 1 out of 1 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with 4-Methyl Heteroaryldihydropyrimidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with 4-Methyl Heteroaryldihydropyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl203 b:87.9 occ:1.00 O D:HOH316 2.6 44.0 1.0 O D:HOH365 2.8 37.6 1.0 O D:HOH358 3.2 52.4 1.0 CB D:ASP4 3.9 23.9 1.0 CD D:LYS7 4.0 38.6 1.0 O D:HOH435 4.3 46.1 1.0 OD2 D:ASP2 4.3 75.0 1.0 NZ D:LYS7 4.3 39.4 1.0 O D:HOH344 4.4 33.1 1.0 OD2 D:ASP4 4.5 29.1 1.0 CE D:LYS7 4.6 38.3 1.0 CG D:ASP4 4.8 30.9 1.0 O D:ASP2 4.8 42.0 1.0 N D:ASP4 4.9 27.5 1.0

Z.Qiu, X.Lin, M.Zhou, Y.Liu, W.Zhu, W.Chen, W.Zhang, L.Guo, H.Liu, G.Wu, M.Huang, M.Jiang, Z.Xu, Z.Zhou, N.Qin, S.Ren, H.Qiu, S.Zhong, Y.Zhang, Y.Zhang, X.Wu, L.Shi, F.Shen, Y.Mao, X.Zhou, W.Yang, J.Z.Wu, G.Yang, A.V.Mayweg, H.C.Shen, G.Tang. Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (Hbv) Capsid Inhibitors J.Med.Chem. V. 59 7651 2016.
ISSN: ISSN 0022-2623
PubMed: 27458651
DOI: 10.1021/ACS.JMEDCHEM.6B00879