Bromine in PDB 3mec: Hiv-1 Reverse Transcriptase in Complex with TMC125

All present enzymatic activity of Hiv-1 Reverse Transcriptase in Complex with TMC125:
2.7.7.49;

The structure of Hiv-1 Reverse Transcriptase in Complex with TMC125, PDB code: 3mec was solved by E.B.Lansdon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.91 / 2.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.947, 154.122, 154.769, 90.00, 90.00, 90.00
R / Rfree (%)	24.4 / 28.6

The binding sites of Bromine atom in the Hiv-1 Reverse Transcriptase in Complex with TMC125 (pdb code 3mec). 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 TMC125, PDB code: 3mec:

Bromine binding site 1 out of 1 in the Hiv-1 Reverse Transcriptase in Complex with TMC125


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 TMC125 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br561 b:70.3 occ:1.00 BR A:65B561 0.0 70.3 1.0 C14 A:65B561 1.9 44.1 1.0 C13 A:65B561 2.8 41.8 1.0 C15 A:65B561 2.9 42.8 1.0 O17 A:65B561 3.0 39.9 1.0 N18 A:65B561 3.2 36.2 1.0 CG2 A:VAL179 3.4 51.4 1.0 OE1 B:GLU138 3.9 40.5 1.0 CG1 A:VAL179 4.0 45.8 1.0 CB A:TYR181 4.1 36.1 1.0 CG B:GLU138 4.1 38.2 1.0 CD B:GLU138 4.1 42.7 1.0 N12 A:65B561 4.1 40.5 1.0 CB B:GLU138 4.2 37.7 1.0 N16 A:65B561 4.2 38.1 1.0 CB A:VAL179 4.3 49.1 1.0 C1 A:65B561 4.4 39.5 1.0 N A:TYR181 4.5 40.2 1.0 C A:ILE180 4.6 43.0 1.0 CD2 A:LEU100 4.6 32.9 1.0 CA A:TYR181 4.6 37.9 1.0 C11 A:65B561 4.7 38.1 1.0 O B:GLU138 4.7 38.7 1.0 O A:ILE180 4.7 42.8 1.0 N A:ILE180 4.8 44.8 1.0 C6' A:65B561 4.8 40.3 1.0 OE2 B:GLU138 4.9 44.0 1.0 CG A:TYR181 5.0 34.6 1.0

E.B.Lansdon, K.M.Brendza, M.Hung, R.Wang, S.Mukund, D.Jin, G.Birkus, N.Kutty, X.Liu. Crystal Structures of Hiv-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications For Drug Design. J.Med.Chem. V. 53 4295 2010.
ISSN: ISSN 0022-2623
PubMed: 20438081
DOI: 10.1021/JM1002233