Chlorine in PDB 4i7f: Hiv-1 Reverse Transcriptase in Complex with A Phosphonate Analog of Nevirapine

All present enzymatic activity of Hiv-1 Reverse Transcriptase in Complex with A Phosphonate Analog of Nevirapine:
2.7.7.49;

The structure of Hiv-1 Reverse Transcriptase in Complex with A Phosphonate Analog of Nevirapine, PDB code: 4i7f was solved by E.B.Lansdon, J.Parrish, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.319, 154.703, 154.250, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of Hiv-1 Reverse Transcriptase in Complex with A Phosphonate Analog of Nevirapine also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Hiv-1 Reverse Transcriptase in Complex with A Phosphonate Analog of Nevirapine (pdb code 4i7f). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hiv-1 Reverse Transcriptase in Complex with A Phosphonate Analog of Nevirapine, PDB code: 4i7f:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Reverse Transcriptase in Complex with A Phosphonate Analog of Nevirapine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Reverse Transcriptase in Complex with A Phosphonate Analog of Nevirapine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl607 b:94.8 occ:1.00 NZ A:LYS259 3.5 50.8 1.0 CE A:LYS259 4.2 47.8 1.0 OD1 A:ASN255 4.2 51.6 1.0 CD A:LYS259 4.6 46.9 1.0 O A:HOH747 4.9 64.1 1.0 ND2 A:ASN255 4.9 50.8 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Reverse Transcriptase in Complex with A Phosphonate Analog of Nevirapine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Reverse Transcriptase in Complex with A Phosphonate Analog of Nevirapine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:68.5 occ:1.00 NE1 B:TRP239 3.5 73.0 1.0 N B:HIS235 3.7 62.1 1.0 CD1 B:TRP239 4.3 74.3 1.0 CA B:LEU234 4.4 61.6 1.0 CE2 B:TRP239 4.5 72.0 1.0 CB B:HIS235 4.5 61.3 1.0 CA B:HIS235 4.5 62.9 1.0 C B:LEU234 4.5 61.2 1.0 CD2 B:HIS235 4.7 60.1 1.0 O B:HIS235 4.7 64.3 1.0 C B:HIS235 4.7 64.5 1.0 CZ2 B:TRP239 4.8 69.0 1.0 CD1 B:LEU234 4.9 51.3 1.0 O B:GLU233 4.9 67.6 1.0 CG B:HIS235 5.0 60.9 1.0

J.Parrish, L.Tong, M.Wang, X.Chen, E.B.Lansdon, C.Cannizzaro, X.Zheng, M.C.Desai, L.Xu. Synthesis and Biological Evaluation of Phosphonate Analogues of Nevirapine. Bioorg.Med.Chem.Lett. V. 23 1493 2013.
ISSN: ISSN 0960-894X
PubMed: 23375792
DOI: 10.1016/J.BMCL.2012.12.049