Chlorine in PDB 3dok: Crystal Structure of K103N Mutant Hiv-1 Reverse Transcriptase in Complex with GW678248.

All present enzymatic activity of Crystal Structure of K103N Mutant Hiv-1 Reverse Transcriptase in Complex with GW678248.:
2.7.7.49; 2.7.7.7; 3.1.26.4;

The structure of Crystal Structure of K103N Mutant Hiv-1 Reverse Transcriptase in Complex with GW678248., PDB code: 3dok was solved by P.P.Chamberlain, J.Ren, D.K.Stammers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.79 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	136.940, 109.770, 72.480, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 31.2

The binding sites of Chlorine atom in the Crystal Structure of K103N Mutant Hiv-1 Reverse Transcriptase in Complex with GW678248. (pdb code 3dok). 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 K103N Mutant Hiv-1 Reverse Transcriptase in Complex with GW678248., PDB code: 3dok:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of K103N Mutant Hiv-1 Reverse Transcriptase in Complex with GW678248.


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 K103N Mutant Hiv-1 Reverse Transcriptase in Complex with GW678248. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl999 b:55.5 occ:1.00 CL A:GWJ999 0.0 55.5 1.0 C4 A:GWJ999 1.7 36.6 1.0 C3 A:GWJ999 2.7 35.1 1.0 C5 A:GWJ999 2.7 41.1 1.0 O A:TYR188 2.8 60.0 1.0 N A:GLY190 3.2 52.1 1.0 C A:TYR188 3.4 51.4 1.0 O A:VAL179 3.5 80.1 1.0 CG1 A:VAL179 3.5 55.3 1.0 C A:VAL189 3.7 54.6 1.0 CA A:GLY190 3.8 67.2 1.0 N A:VAL189 3.9 64.1 1.0 C2 A:GWJ999 3.9 47.0 1.0 CA A:VAL189 4.0 55.9 1.0 CD2 A:TYR181 4.0 78.1 1.0 CB A:TYR188 4.0 62.2 1.0 C6 A:GWJ999 4.1 43.8 1.0 CG A:TYR181 4.1 81.6 1.0 CA A:TYR188 4.3 50.7 1.0 C A:VAL179 4.3 75.9 1.0 CE2 A:TYR181 4.3 87.7 1.0 CG2 A:VAL106 4.3 60.7 1.0 N A:TYR181 4.3 56.6 1.0 CD1 A:TYR181 4.5 87.3 1.0 O A:VAL189 4.5 64.0 1.0 CB A:TYR181 4.6 66.7 1.0 C1 A:GWJ999 4.6 55.1 1.0 CB A:VAL179 4.6 60.0 1.0 CG1 A:VAL106 4.7 50.6 1.0 CZ A:TYR181 4.7 99.3 1.0 CE1 A:TYR181 4.8 91.6 1.0 C A:GLY190 4.8 65.3 1.0 O A:GLY190 4.9 67.2 1.0 CA A:ILE180 4.9 59.2 1.0 N A:ILE180 4.9 68.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of K103N Mutant Hiv-1 Reverse Transcriptase in Complex with GW678248.


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 K103N Mutant Hiv-1 Reverse Transcriptase in Complex with GW678248. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl999 b:73.1 occ:1.00 CL1 A:GWJ999 0.0 73.1 1.0 C10 A:GWJ999 1.7 59.2 1.0 C9 A:GWJ999 2.7 63.2 1.0 C11 A:GWJ999 2.7 52.6 1.0 CZ2 A:TRP229 3.6 52.8 1.0 CD1 A:TYR188 3.6 64.9 1.0 CH2 A:TRP229 3.7 52.3 1.0 C8 A:GWJ999 4.0 58.3 1.0 CD2 A:LEU100 4.0 35.5 1.0 CE2 A:TRP229 4.0 57.6 1.0 C12 A:GWJ999 4.0 55.7 1.0 CE1 A:TYR188 4.1 63.8 1.0 CB A:PRO95 4.1 39.0 1.0 CD1 A:TYR181 4.1 87.3 1.0 CZ3 A:TRP229 4.2 64.2 1.0 CG A:PRO95 4.3 39.8 1.0 CG A:TYR188 4.4 75.3 1.0 CD2 A:TRP229 4.5 52.1 1.0 C13 A:GWJ999 4.5 49.9 1.0 CE3 A:TRP229 4.6 44.5 1.0 NE1 A:TRP229 4.7 39.7 1.0 CB A:TYR188 4.8 62.2 1.0 CB A:TYR181 4.8 66.7 1.0 CE1 A:TYR181 4.9 91.6 1.0 CD1 A:LEU100 4.9 44.8 1.0 CG A:LEU100 5.0 42.8 1.0 CG A:TYR181 5.0 81.6 1.0

J.Ren, P.P.Chamberlain, A.Stamp, S.A.Short, K.L.Weaver, K.R.Romines, R.Hazen, A.Freeman, R.G.Ferris, C.W.Andrews, L.Boone, J.H.Chan, D.K.Stammers. Structural Basis For the Improved Drug Resistance Profile of New Generation Benzophenone Non-Nucleoside Hiv-1 Reverse Transcriptase Inhibitors. J.Med.Chem. V. 51 5000 2008.
ISSN: ISSN 0022-2623
PubMed: 18665583
DOI: 10.1021/JM8004493