Bromine in PDB 3e01: Hiv-Rt with Non-Nucleoside Inhibitor Annulated Pyrazole 2

All present enzymatic activity of Hiv-Rt with Non-Nucleoside Inhibitor Annulated Pyrazole 2:
2.7.7.49; 2.7.7.7; 3.1.26.4;

The structure of Hiv-Rt with Non-Nucleoside Inhibitor Annulated Pyrazole 2, PDB code: 3e01 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)	46.83 / 2.95
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	117.897, 152.277, 153.987, 90.00, 90.00, 90.00
R / Rfree (%)	23.5 / 27.9

The binding sites of Bromine atom in the Hiv-Rt with Non-Nucleoside Inhibitor Annulated Pyrazole 2 (pdb code 3e01). 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-Rt with Non-Nucleoside Inhibitor Annulated Pyrazole 2, PDB code: 3e01:

Bromine binding site 1 out of 1 in the Hiv-Rt with Non-Nucleoside Inhibitor Annulated Pyrazole 2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Hiv-Rt with Non-Nucleoside Inhibitor Annulated Pyrazole 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br562 b:0.3 occ:1.00 BR26 A:PZ2562 0.0 0.3 1.0 C11 A:PZ2562 1.9 0.9 1.0 C10 A:PZ2562 2.8 0.1 1.0 C12 A:PZ2562 2.8 0.8 1.0 O25 A:PZ2562 3.0 0.2 1.0 CG2 A:VAL106 3.9 1.0 1.0 CD2 A:TYR181 4.0 0.8 1.0 CG1 A:VAL106 4.1 0.7 1.0 C13 A:PZ2562 4.1 0.5 1.0 C15 A:PZ2562 4.1 0.8 1.0 CA A:GLY190 4.2 0.1 1.0 N A:GLY190 4.2 0.2 1.0 C A:VAL189 4.2 1.0 1.0 CE2 A:TYR181 4.3 0.3 1.0 O A:VAL189 4.3 0.9 1.0 C20 A:PZ2562 4.3 0.9 1.0 O A:TYR188 4.5 0.0 1.0 C A:TYR188 4.7 0.0 1.0 C14 A:PZ2562 4.7 1.0 1.0 CB A:VAL106 4.7 0.8 1.0 CB A:TYR188 4.7 0.2 1.0 CG1 A:VAL179 4.7 0.2 1.0 N A:VAL189 4.8 0.1 1.0 C21 A:PZ2562 4.9 0.8 1.0 CA A:VAL189 5.0 1.0 1.0 O A:VAL179 5.0 0.4 1.0

Z.K.Sweeney, S.F.Harris, S.F.Arora, H.Javanbakht, Y.Li, J.Fretland, J.P.Davidson, J.R.Billedeau, S.K.Gleason, D.Hirschfeld, J.J.Kennedy-Smith, T.Mirzadegan, R.Roetz, M.Smith, S.Sperry, J.M.Suh, J.Wu, S.Tsing, A.G.Villasenor, A.Paul, G.Su, G.Heilek, J.Q.Hang, A.S.Zhou, J.A.Jernelius, F.J.Zhang, K.Klumpp. Design of Annulated Pyrazoles As Inhibitors of Hiv-1 Reverse Transcriptase J.Med.Chem. V. 51 7449 2008.
ISSN: ISSN 0022-2623
PubMed: 19007201
DOI: 10.1021/JM800527X