Chlorine in PDB 3drs: Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D

All present enzymatic activity of Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D:
2.7.7.49; 2.7.7.7; 3.1.26.4;

The structure of Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D, PDB code: 3drs 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)	37.50 / 3.15
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.550, 154.630, 154.120, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 25

The binding sites of Chlorine atom in the Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D (pdb code 3drs). 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 K103N Mutant in Complex with Inhibitor R8D, PDB code: 3drs:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D


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 K103N Mutant in Complex with Inhibitor R8D within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:70.8 occ:1.00 CL28 A:R8D601 0.0 70.8 1.0 C13 A:R8D601 1.8 69.3 1.0 O7 A:R8D601 2.5 67.8 1.0 C8 A:R8D601 2.7 68.5 1.0 C12 A:R8D601 2.8 69.7 1.0 C4 A:R8D601 3.4 66.2 1.0 CD2 A:TYR181 3.4 64.1 1.0 CG1 A:VAL179 3.6 63.2 1.0 CE2 A:TYR181 3.7 65.5 1.0 CG2 A:VAL106 3.7 66.7 1.0 N A:GLY190 3.8 53.6 1.0 C5 A:R8D601 3.9 65.1 1.0 O A:TYR188 4.0 53.1 1.0 C9 A:R8D601 4.0 69.1 1.0 CB A:TYR188 4.0 52.4 1.0 CA A:GLY190 4.0 53.8 1.0 CG A:TYR181 4.1 63.0 1.0 C11 A:R8D601 4.1 70.0 1.0 C A:TYR188 4.1 54.8 1.0 C A:VAL189 4.3 57.7 1.0 CZ A:TYR181 4.4 73.1 1.0 CB A:VAL106 4.4 68.6 1.0 N A:VAL189 4.4 54.3 1.0 C3 A:R8D601 4.5 66.3 1.0 C10 A:R8D601 4.5 70.4 1.0 O A:VAL179 4.6 64.1 1.0 CA A:VAL189 4.6 54.3 1.0 CA A:TYR188 4.7 52.2 1.0 CB A:TYR181 4.7 60.1 1.0 CD1 A:TYR181 4.8 64.4 1.0 CB A:VAL179 4.8 63.9 1.0 OD1 A:ASN103 4.9 85.9 1.0 CG2 A:VAL179 4.9 63.1 1.0 O A:VAL189 4.9 56.5 1.0 CE1 A:TYR181 4.9 64.9 1.0

Chlorine binding site 2 out of 2 in the Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D


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 K103N Mutant in Complex with Inhibitor R8D within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:64.9 occ:1.00 CL27 A:R8D601 0.0 64.9 1.0 C6 A:R8D601 1.6 64.8 1.0 C5 A:R8D601 2.5 65.1 1.0 C1 A:R8D601 2.6 65.7 1.0 C4 A:R8D601 3.7 66.2 1.0 C2 A:R8D601 3.8 65.8 1.0 CD2 A:TYR181 3.9 64.1 1.0 CG A:PRO95 4.1 43.4 1.0 CD1 A:LEU100 4.1 47.4 1.0 C3 A:R8D601 4.2 66.3 1.0 CE3 A:TRP229 4.3 61.7 1.0 CZ3 A:TRP229 4.3 62.0 1.0 CD1 A:TYR188 4.3 55.1 1.0 CD2 A:TRP229 4.3 61.5 1.0 CH2 A:TRP229 4.4 62.4 1.0 CE2 A:TRP229 4.4 63.6 1.0 CZ2 A:TRP229 4.5 63.1 1.0 CD2 A:LEU100 4.5 43.5 1.0 CE1 A:TYR188 4.5 53.0 1.0 CE2 A:TYR181 4.6 65.5 1.0 CG A:TYR188 4.6 53.4 1.0 CB A:PRO95 4.7 39.7 1.0 O7 A:R8D601 4.7 67.8 1.0 CG A:TYR181 4.7 63.0 1.0 CB A:TYR181 4.8 60.1 1.0 CG A:LEU100 4.9 46.5 1.0 C25 A:R8D601 4.9 65.8 1.0 CG A:TRP229 5.0 61.6 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