Chlorine in PDB 3c6u: Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 22

All present enzymatic activity of Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 22:
2.7.7.49; 2.7.7.7;

The structure of Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 22, PDB code: 3c6u 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)	17.85 / 2.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.750, 154.200, 156.150, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 27.5

The binding sites of Chlorine atom in the Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 22 (pdb code 3c6u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 22, PDB code: 3c6u:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 22


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl561 b:49.5 occ:1.00 CL A:M22561 0.0 49.5 1.0 C11 A:M22561 1.7 47.3 1.0 C6 A:M22561 2.6 46.2 1.0 C10 A:M22561 2.7 46.1 1.0 CH2 A:TRP229 3.8 49.0 1.0 CB A:PRO95 3.8 33.7 1.0 CZ3 A:TRP229 3.9 48.4 1.0 C7 A:M22561 3.9 44.7 1.0 CZ2 A:TRP229 4.0 48.7 1.0 C9 A:M22561 4.0 45.5 1.0 CD1 A:TYR188 4.1 42.9 1.0 CD1 A:LEU100 4.1 33.5 1.0 CE3 A:TRP229 4.2 47.0 1.0 CE2 A:TRP229 4.2 49.4 1.0 CE1 A:TYR188 4.3 42.9 1.0 CD2 A:TRP229 4.3 45.7 1.0 CD2 A:LEU100 4.3 35.8 1.0 CD2 A:TYR181 4.3 51.2 1.0 CG A:PRO95 4.3 38.5 1.0 C8 A:M22561 4.5 45.1 1.0 CG A:LEU100 4.7 33.9 1.0 CD1 A:LEU234 4.7 41.8 1.0 CE2 A:TYR181 4.8 52.6 1.0 O A:PRO95 4.9 33.7 1.0 NE1 A:TRP229 4.9 47.9 1.0 CG A:TYR181 5.0 49.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 22


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl561 b:42.3 occ:1.00 CL2 A:M22561 0.0 42.3 1.0 C1 A:M22561 1.7 39.4 1.0 C2 A:M22561 2.6 37.2 1.0 C A:M22561 2.7 40.8 1.0 O A:M22561 2.9 42.2 1.0 CG1 A:VAL179 3.2 55.5 1.0 O A:TYR188 3.5 43.0 1.0 N A:GLY190 3.6 45.4 1.0 CD1 A:TYR181 3.6 51.9 1.0 CE1 A:TYR181 3.6 53.9 1.0 C A:TYR188 3.7 43.4 1.0 C A:VAL189 3.7 47.1 1.0 C3 A:M22561 3.9 37.7 1.0 CA A:GLY190 3.9 46.2 1.0 C5 A:M22561 4.0 39.9 1.0 N A:VAL189 4.0 40.8 1.0 C7 A:M22561 4.1 44.7 1.0 CB A:TYR188 4.1 40.1 1.0 O A:VAL189 4.1 46.8 1.0 CA A:VAL189 4.2 41.1 1.0 CB A:VAL106 4.2 54.0 1.0 O A:VAL179 4.3 52.8 1.0 C4 A:M22561 4.4 39.9 1.0 CA A:TYR188 4.5 39.2 1.0 CZ A:TYR181 4.6 61.4 1.0 CG A:TYR181 4.6 49.6 1.0 CG1 A:VAL106 4.6 53.5 1.0 C6 A:M22561 4.6 46.2 1.0 CB A:VAL179 4.7 55.6 1.0 CG2 A:VAL106 4.8 53.4 1.0 C A:VAL179 4.9 53.6 1.0

T.J.Tucker, S.Saggar, 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, R.Sanchez, M.Torrent, J.P.Vacca, B.L.Wan, Y.Yan. The Design and Synthesis of Diaryl Ether Second Generation Hiv-1 Non-Nucleoside Reverse Transcriptase Inhibitors (Nnrtis) with Enhanced Potency Versus Key Clinical Mutations. Bioorg.Med.Chem.Lett. V. 18 2959 2008.
ISSN: ISSN 0960-894X
PubMed: 18396399
DOI: 10.1016/J.BMCL.2008.03.064