Chlorine in PDB 3i0s: Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 7

All present enzymatic activity of Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 7:
2.7.7.49; 2.7.7.7; 3.1.26.4;

The structure of Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 7, PDB code: 3i0s 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)	50.00 / 2.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	119.608, 154.692, 155.817, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 28.5

The binding sites of Chlorine atom in the Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 7 (pdb code 3i0s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 7, PDB code: 3i0s:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:66.3 occ:1.00 CL30 A:RT7601 0.0 66.3 1.0 C4 A:RT7601 1.8 62.8 1.0 C3 A:RT7601 2.7 62.9 1.0 C5 A:RT7601 2.7 62.4 1.0 CD2 A:TRP229 3.6 58.4 1.0 CE2 A:TRP229 3.6 57.6 1.0 CE3 A:TRP229 3.7 58.4 1.0 CD2 A:TYR181 3.7 43.8 1.0 CZ2 A:TRP229 3.8 57.1 1.0 CE2 A:TYR181 3.8 40.6 1.0 CZ3 A:TRP229 3.8 58.8 1.0 CH2 A:TRP229 3.9 57.0 1.0 C2 A:RT7601 4.0 63.4 1.0 C6 A:RT7601 4.0 62.4 1.0 CG A:TRP229 4.2 57.9 1.0 CD1 A:LEU234 4.2 58.9 1.0 NE1 A:TRP229 4.2 57.1 1.0 CD1 A:TYR188 4.3 54.2 1.0 CE1 A:TYR188 4.4 54.0 1.0 CG A:TYR188 4.4 55.3 1.0 CD1 A:TRP229 4.5 56.7 1.0 C1 A:RT7601 4.5 62.9 1.0 CZ A:TYR188 4.5 54.0 1.0 CD2 A:TYR188 4.6 54.2 1.0 CE2 A:TYR188 4.6 53.0 1.0 CG A:TYR181 4.7 45.8 1.0 CG A:PRO95 4.8 46.8 1.0 CD1 A:LEU100 4.9 45.0 1.0 CZ A:TYR181 4.9 40.6 1.0 CB A:TRP229 5.0 58.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:65.6 occ:1.00 CL29 A:RT7601 0.0 65.6 1.0 C2 A:RT7601 1.8 63.4 1.0 C3 A:RT7601 2.7 62.9 1.0 C1 A:RT7601 2.9 62.9 1.0 S12 A:RT7601 3.1 72.9 1.0 C11 A:RT7601 3.1 69.2 1.0 N7 A:RT7601 3.3 65.2 1.0 O22 A:RT7601 3.8 72.3 1.0 CG2 A:VAL106 3.8 61.0 1.0 CL24 A:RT7601 3.9 68.6 1.0 C4 A:RT7601 4.0 62.8 1.0 CD2 A:TYR188 4.1 54.2 1.0 N15 A:RT7601 4.2 70.8 1.0 C6 A:RT7601 4.3 62.4 1.0 CD2 A:PHE227 4.3 63.7 1.0 CD1 A:LEU234 4.3 58.9 1.0 CG1 A:VAL106 4.4 63.3 1.0 CB A:LEU234 4.4 57.7 1.0 C13 A:RT7601 4.5 71.2 1.0 C8 A:RT7601 4.6 64.0 1.0 CB A:VAL106 4.6 62.3 1.0 C17 A:RT7601 4.6 70.3 1.0 C5 A:RT7601 4.7 62.4 1.0 CE2 A:PHE227 4.7 64.2 1.0 C16 A:RT7601 4.7 70.6 1.0 C14 A:RT7601 4.8 70.4 1.0 CE2 A:TYR188 4.8 53.0 1.0 CG A:TYR188 4.9 55.3 1.0 CG A:LEU234 4.9 58.2 1.0 CB A:TYR188 4.9 57.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hiv Reverse Transcriptase in Complex with Inhibitor 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:68.6 occ:1.00 CL24 A:RT7601 0.0 68.6 1.0 C17 A:RT7601 1.8 70.3 1.0 C18 A:RT7601 2.8 71.2 1.0 C16 A:RT7601 2.8 70.6 1.0 N15 A:RT7601 3.1 70.8 1.0 O A:LEU234 3.5 59.2 1.0 O A:HIS235 3.5 58.8 1.0 C A:HIS235 3.6 58.8 1.0 C A:LEU234 3.7 58.5 1.0 CD2 A:PHE227 3.7 63.7 1.0 CE2 A:PHE227 3.8 64.2 1.0 N A:HIS235 3.9 58.6 1.0 CL29 A:RT7601 3.9 65.6 1.0 CA A:HIS235 3.9 58.4 1.0 CG1 A:VAL106 4.0 63.3 1.0 CB A:LEU234 4.0 57.7 1.0 N A:PRO236 4.1 59.1 1.0 C19 A:RT7601 4.1 72.7 1.0 C21 A:RT7601 4.1 71.2 1.0 OH A:TYR318 4.2 50.3 1.0 C14 A:RT7601 4.4 70.4 1.0 CA A:LEU234 4.4 58.1 1.0 CA A:PRO236 4.5 59.2 1.0 CB A:PRO225 4.5 72.0 1.0 C20 A:RT7601 4.6 71.7 1.0 CD A:PRO236 4.7 59.1 1.0 CG A:PHE227 4.9 64.1 1.0

D.S.Su, J.J.Lim, E.Tinney, B.L.Wan, M.B.Young, K.D.Anderson, D.Rudd, V.Munshi, C.Bahnck, P.J.Felock, M.Lu, M.T.Lai, S.Touch, G.Moyer, D.J.Distefano, J.A.Flynn, Y.Liang, R.Sanchez, S.Prasad, Y.Yan, R.Perlow-Poehnelt, M.Torrent, M.Miller, J.P.Vacca, T.M.Williams, N.J.Anthony. Substituted Tetrahydroquinolines As Potent Allosteric Inhibitors of Reverse Transcriptase and Its Key Mutants. Bioorg.Med.Chem.Lett. V. 19 5119 2009.
ISSN: ISSN 0960-894X
PubMed: 19631528
DOI: 10.1016/J.BMCL.2009.07.031