Chlorine in PDB 3dol: Crystal Structure of L100I Mutant Hiv-1 Reverse Transcriptase in Complex with GW695634.

All present enzymatic activity of Crystal Structure of L100I Mutant Hiv-1 Reverse Transcriptase in Complex with GW695634.:
2.7.7.49; 2.7.7.7; 3.1.26.4;

The structure of Crystal Structure of L100I Mutant Hiv-1 Reverse Transcriptase in Complex with GW695634., PDB code: 3dol 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)	29.91 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	139.010, 111.530, 73.030, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 28.8

The binding sites of Chlorine atom in the Crystal Structure of L100I Mutant Hiv-1 Reverse Transcriptase in Complex with GW695634. (pdb code 3dol). 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 L100I Mutant Hiv-1 Reverse Transcriptase in Complex with GW695634., PDB code: 3dol:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of L100I Mutant Hiv-1 Reverse Transcriptase in Complex with GW695634.


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 L100I Mutant Hiv-1 Reverse Transcriptase in Complex with GW695634. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl999 b:39.2 occ:1.00 CL A:GWI999 0.0 39.2 1.0 C4 A:GWI999 1.7 34.4 1.0 C5 A:GWI999 2.7 38.7 1.0 C3 A:GWI999 2.8 32.8 1.0 O A:TYR188 3.2 40.1 1.0 N A:GLY190 3.3 37.6 1.0 O A:VAL179 3.6 51.0 1.0 C A:VAL189 3.7 47.7 1.0 C A:TYR188 3.7 47.3 1.0 CA A:GLY190 3.7 34.8 1.0 CA A:VAL189 4.0 33.2 1.0 C2 A:GWI999 4.0 29.0 1.0 N A:VAL189 4.0 48.2 1.0 C6 A:GWI999 4.1 36.9 1.0 CD2 A:TYR181 4.2 82.6 1.0 CE2 A:TYR181 4.3 84.7 1.0 CG1 A:VAL179 4.3 37.8 1.0 O A:VAL189 4.3 52.0 1.0 CG A:TYR181 4.4 71.0 1.0 CB A:TYR188 4.4 47.6 1.0 C A:VAL179 4.4 46.7 1.0 CB A:VAL179 4.5 50.1 1.0 C1 A:GWI999 4.6 31.5 1.0 CZ A:TYR181 4.6 73.9 1.0 CD1 A:TYR181 4.7 73.6 1.0 CA A:TYR188 4.7 35.3 1.0 CE1 A:TYR181 4.8 73.7 1.0 CG2 A:VAL106 4.8 34.8 1.0 N A:TYR181 4.8 40.2 1.0 C A:GLY190 4.8 47.1 1.0 CG1 A:VAL106 5.0 44.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of L100I Mutant Hiv-1 Reverse Transcriptase in Complex with GW695634.


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 L100I Mutant Hiv-1 Reverse Transcriptase in Complex with GW695634. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl999 b:57.0 occ:1.00 CL1 A:GWI999 0.0 57.0 1.0 C10 A:GWI999 1.8 50.5 1.0 C9 A:GWI999 2.7 36.0 1.0 C11 A:GWI999 2.8 45.1 1.0 CD1 A:TYR181 3.6 73.6 1.0 CD1 A:TYR188 3.6 46.6 1.0 CH2 A:TRP229 3.8 51.0 1.0 CZ2 A:TRP229 3.8 39.3 1.0 CE1 A:TYR188 3.9 49.5 1.0 CE1 A:TYR181 4.0 73.7 1.0 CZ3 A:TRP229 4.1 43.4 1.0 C8 A:GWI999 4.1 43.0 1.0 C12 A:GWI999 4.1 55.6 1.0 CD1 A:ILE100 4.1 31.3 1.0 CE2 A:TRP229 4.1 41.1 1.0 CE3 A:TRP229 4.4 49.2 1.0 CB A:PRO95 4.4 54.7 1.0 CD2 A:TRP229 4.4 40.8 1.0 CG A:TYR188 4.4 48.3 1.0 C13 A:GWI999 4.6 44.1 1.0 CG A:PRO95 4.6 39.3 1.0 CG A:TYR181 4.7 71.0 1.0 NE1 A:TRP229 4.8 50.6 1.0 CZ A:TYR188 4.9 66.8 1.0 CB A:TYR181 4.9 50.5 1.0 CB A:TYR188 5.0 47.6 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