Chlorine in PDB 3drp: Hiv Reverse Transcriptase in Complex with Inhibitor R8E

All present enzymatic activity of Hiv Reverse Transcriptase in Complex with Inhibitor R8E:
2.7.7.49; 2.7.7.7; 3.1.26.4;

The structure of Hiv Reverse Transcriptase in Complex with Inhibitor R8E, PDB code: 3drp was solved by Y.Yan, S.Prasad, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	94.49 / 2.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.860, 155.030, 155.540, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 25.1

The binding sites of Chlorine atom in the Hiv Reverse Transcriptase in Complex with Inhibitor R8E (pdb code 3drp). 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 Reverse Transcriptase in Complex with Inhibitor R8E, PDB code: 3drp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv Reverse Transcriptase in Complex with Inhibitor R8E


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv Reverse Transcriptase in Complex with Inhibitor R8E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:47.2 occ:1.00 CL29 A:R8E601 0.0 47.2 1.0 C13 A:R8E601 1.8 46.8 1.0 O7 A:R8E601 2.5 47.5 1.0 C8 A:R8E601 2.6 46.3 1.0 C12 A:R8E601 2.8 44.5 1.0 CG1 A:VAL179 3.1 60.4 1.0 CD2 A:TYR181 3.1 63.1 1.0 CE2 A:TYR181 3.4 64.6 1.0 C A:TYR188 3.5 52.4 1.0 O A:TYR188 3.5 52.2 1.0 N A:GLY190 3.6 51.4 1.0 C4 A:R8E601 3.7 49.7 1.0 N A:VAL189 3.8 48.3 1.0 CB A:TYR188 3.8 53.2 1.0 C A:VAL189 3.8 54.7 1.0 C9 A:R8E601 3.9 43.9 1.0 C11 A:R8E601 4.0 46.0 1.0 CA A:GLY190 4.1 50.8 1.0 CA A:VAL189 4.1 48.6 1.0 O A:VAL179 4.1 54.5 1.0 C5 A:R8E601 4.2 47.2 1.0 CA A:TYR188 4.2 51.8 1.0 CG A:TYR181 4.4 61.6 1.0 O A:VAL189 4.4 54.9 1.0 CB A:VAL106 4.4 59.8 1.0 C10 A:R8E601 4.4 46.7 1.0 CB A:VAL179 4.6 60.2 1.0 CG1 A:VAL106 4.6 60.4 1.0 C A:VAL179 4.7 57.8 1.0 CZ A:TYR181 4.8 75.5 1.0 C3 A:R8E601 4.8 50.8 1.0 CB A:TYR181 4.8 56.2 1.0 N A:TYR181 5.0 51.8 1.0

Chlorine binding site 2 out of 2 in the Hiv Reverse Transcriptase in Complex with Inhibitor R8E


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv Reverse Transcriptase in Complex with Inhibitor R8E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:45.2 occ:1.00 CL28 A:R8E601 0.0 45.2 1.0 C6 A:R8E601 1.8 47.7 1.0 C1 A:R8E601 2.7 50.8 1.0 C5 A:R8E601 2.8 47.2 1.0 CH2 A:TRP229 3.7 48.4 1.0 CZ2 A:TRP229 3.8 47.9 1.0 CB A:PRO95 3.9 41.2 1.0 CZ3 A:TRP229 4.0 48.2 1.0 C2 A:R8E601 4.0 52.7 1.0 C4 A:R8E601 4.1 49.7 1.0 CG A:PRO95 4.1 44.5 1.0 CD1 A:TYR188 4.2 53.7 1.0 CD1 A:LEU100 4.2 36.4 1.0 CE2 A:TRP229 4.2 50.5 1.0 CD2 A:LEU100 4.3 30.6 1.0 CE3 A:TRP229 4.4 47.3 1.0 CE1 A:TYR188 4.4 50.7 1.0 CD2 A:TRP229 4.4 47.2 1.0 C3 A:R8E601 4.6 50.8 1.0 CD1 A:TYR181 4.7 64.8 1.0 CG A:LEU100 4.7 35.7 1.0 CG A:TYR181 4.8 61.6 1.0 NE1 A:TRP229 4.9 49.2 1.0 CD A:PRO95 4.9 39.9 1.0 C26 A:R8E601 5.0 51.0 1.0

T.J.Tucker, J.T.Sisko, R.M.Tynebor, T.M.Williams, P.J.Felock, J.A.Flynn, M.T.Lai, Y.Liang, G.Mcgaughey, M.Liu, M.Miller, G.Moyer, V.Munshi, R.Perlow-Poehnelt, S.Prasad, J.C.Reid, R.Sanchez, M.Torrent, J.P.Vacca, B.L.Wan, Y.Yan. Discovery of 3-{5-[(6-Amino-1H-Pyrazolo[3,4-B]Pyridine-3-Yl) Methoxy]-2-Chlorophenoxy}-5-Chlorobenzonitrile (Mk-4965): A Potent, Orally Bioavailable Hiv-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency Against Key Mutant Viruses. J.Med.Chem. V. 51 6503 2008.
ISSN: ISSN 0022-2623
PubMed: 18826204
DOI: 10.1021/JM800856C