Bromine in PDB 3m8p: Hiv-1 Rt with Nnrti Tmc-125

All present enzymatic activity of Hiv-1 Rt with Nnrti Tmc-125:
2.7.7.49; 2.7.7.7; 3.1.26.4;

The structure of Hiv-1 Rt with Nnrti Tmc-125, PDB code: 3m8p was solved by S.F.Harris, A.Villasenor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.01 / 2.67
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.441, 153.533, 154.615, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 28.3

The binding sites of Bromine atom in the Hiv-1 Rt with Nnrti Tmc-125 (pdb code 3m8p). 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 Rt with Nnrti Tmc-125, PDB code: 3m8p:

Bromine binding site 1 out of 1 in the Hiv-1 Rt with Nnrti Tmc-125


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Hiv-1 Rt with Nnrti Tmc-125 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br562 b:45.2 occ:0.50 BR A:65B562 0.0 45.2 0.5 C14 A:65B562 1.9 37.2 1.0 O17 A:65B562 2.7 29.2 1.0 C13 A:65B562 2.7 34.3 1.0 C15 A:65B562 2.9 36.3 1.0 N18 A:65B562 3.1 40.4 1.0 CB A:TYR181 3.6 34.2 1.0 CG1 A:VAL179 3.9 43.4 1.0 O B:HOH501 3.9 47.8 1.0 N12 A:65B562 4.0 34.5 1.0 C1 A:65B562 4.0 28.7 1.0 N16 A:65B562 4.1 33.1 1.0 CG B:GLU138 4.1 39.5 1.0 CG2 A:VAL179 4.1 45.1 1.0 O A:ILE180 4.3 37.9 1.0 C A:ILE180 4.4 37.1 1.0 CA A:TYR181 4.4 34.0 1.0 CB B:GLU138 4.4 39.5 1.0 C2' A:65B562 4.4 26.1 1.0 N A:TYR181 4.4 35.2 1.0 C11 A:65B562 4.5 31.6 1.0 CG A:TYR181 4.5 31.8 1.0 CB A:VAL179 4.6 45.8 1.0 CD B:GLU138 4.7 41.0 1.0 CD2 A:LEU100 4.7 24.3 1.0 N A:ILE180 4.7 41.1 1.0 C6' A:65B562 4.7 29.3 1.0 C2 A:65B562 4.8 24.8 1.0 CD1 A:TYR181 4.8 32.9 1.0 O B:GLU138 4.9 40.0 1.0 C6 A:65B562 4.9 32.8 1.0

D.J.Kertesz, C.Brotherton-Pleiss, M.Yang, Z.Wang, X.Lin, Z.Qiu, D.R.Hirschfeld, S.Gleason, T.Mirzadegan, P.W.Dunten, S.F.Harris, A.G.Villasenor, J.Q.Hang, G.M.Heilek, K.Klumpp. Discovery of Piperidin-4-Yl-Aminopyrimidines As Hiv-1 Reverse Transcriptase Inhibitors. N-Benzyl Derivatives with Broad Potency Against Resistant Mutant Viruses. Bioorg.Med.Chem.Lett. V. 20 4215 2010.
ISSN: ISSN 0960-894X
PubMed: 20538456
DOI: 10.1016/J.BMCL.2010.05.040