Bromine in PDB 2yng: Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK560

All present enzymatic activity of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK560:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

The structure of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK560, PDB code: 2yng was solved by P.Chong, P.Sebahar, M.Youngman, D.Garrido, H.Zhang, E.L.Stewart, R.T.Nolte, L.Wang, R.G.Ferris, M.Edelstein, K.Weaver, A.Mathis, A.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.57 / 2.12
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.876, 154.627, 156.958, 90.00, 90.00, 90.00
R / Rfree (%)	19.607 / 24.071

The structure of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK560 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Magnesium	(Mg)	3 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Bromine atom in the Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK560 (pdb code 2yng). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK560, PDB code: 2yng:

Bromine binding site 1 out of 1 in the Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK560


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK560 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1563 b:34.0 occ:0.80 BR A:WHU1563 0.0 34.0 0.8 C15 A:WHU1563 1.9 28.4 1.0 C17 A:WHU1563 2.8 28.3 1.0 C14 A:WHU1563 2.8 26.9 1.0 O18 A:WHU1563 3.0 29.7 1.0 O A:TYR188 3.4 33.0 1.0 C A:TYR188 3.5 34.1 1.0 N A:GLY190 3.6 39.6 1.0 CD1 A:TYR181 3.6 39.8 1.0 N A:VAL189 3.7 36.3 1.0 CB A:TYR188 3.8 32.9 1.0 CE1 A:TYR181 3.9 41.7 1.0 C A:VAL189 3.9 40.0 1.0 C19 A:WHU1563 4.0 29.1 1.0 C28 A:WHU1563 4.1 26.6 1.0 CA A:GLY190 4.1 41.4 1.0 CA A:VAL189 4.1 38.0 1.0 C13 A:WHU1563 4.1 25.4 1.0 CG1 A:VAL106 4.2 43.2 1.0 C20 A:WHU1563 4.2 28.5 1.0 CA A:TYR188 4.2 33.0 1.0 O A:VAL179 4.3 37.8 1.0 CG1 A:VAL179 4.4 40.4 1.0 O A:VAL189 4.6 42.4 1.0 C12 A:WHU1563 4.7 25.7 1.0 CG2 A:VAL106 4.7 44.8 1.0 CG A:TYR181 4.7 38.8 1.0 C A:VAL179 4.9 39.2 1.0 CB A:VAL179 4.9 41.5 1.0 N A:TYR181 4.9 36.0 1.0

P.Chong, P.Sebahar, M.Youngman, D.Garrido, H.Zhang, E.L.Stewart, R.T.Nolte, L.Wang, R.G.Ferris, M.Edelstein, K.Weaver, A.Mathis, A.Peat. Rational Design of Potent Non-Nucleoside Inhibitors of Hiv- 1 Reverse Transcriptase. J.Med.Chem. V. 55 10601 2012.
ISSN: ISSN 0022-2623
PubMed: 23137340
DOI: 10.1021/JM301294G