Bromine in PDB 3dya: Hiv-1 Rt with Non-Nucleoside Inhibitor Annulated Pyrazole 1

All present enzymatic activity of Hiv-1 Rt with Non-Nucleoside Inhibitor Annulated Pyrazole 1:
2.7.7.49; 2.7.7.7; 3.1.26.4;

The structure of Hiv-1 Rt with Non-Nucleoside Inhibitor Annulated Pyrazole 1, PDB code: 3dya 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)	46.98 / 2.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	117.662, 153.669, 155.795, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 26.6

The structure of Hiv-1 Rt with Non-Nucleoside Inhibitor Annulated Pyrazole 1 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Bromine atom in the Hiv-1 Rt with Non-Nucleoside Inhibitor Annulated Pyrazole 1 (pdb code 3dya). 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 Non-Nucleoside Inhibitor Annulated Pyrazole 1, PDB code: 3dya:

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


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 Non-Nucleoside Inhibitor Annulated Pyrazole 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br562 b:53.3 occ:1.00 BR17 A:PZL562 0.0 53.3 1.0 C4 A:PZL562 1.9 48.9 1.0 C3 A:PZL562 2.7 48.8 1.0 O8 A:PZL562 2.8 48.8 1.0 C1 A:PZL562 2.9 48.5 1.0 O A:TYR188 3.4 47.6 1.0 C A:TYR188 3.5 47.5 1.0 CD2 A:TYR181 3.7 49.1 1.0 N A:VAL189 3.7 49.2 1.0 C9 A:PZL562 3.8 48.2 1.0 CB A:TYR188 3.8 46.1 1.0 N A:GLY190 3.9 52.7 1.0 C A:VAL189 3.9 51.2 1.0 C10 A:PZL562 4.0 46.7 1.0 C2 A:PZL562 4.0 48.5 1.0 CA A:VAL189 4.1 50.2 1.0 C7 A:PZL562 4.2 48.4 1.0 CG1 A:VAL106 4.2 51.5 1.0 CA A:GLY190 4.2 53.6 1.0 CA A:TYR188 4.3 47.1 1.0 CG1 A:VAL179 4.3 53.7 1.0 CE2 A:TYR181 4.3 49.5 1.0 O A:VAL179 4.3 52.6 1.0 O A:VAL189 4.4 51.1 1.0 CG2 A:VAL106 4.6 53.2 1.0 C6 A:PZL562 4.6 49.3 1.0 CG A:TYR181 4.7 49.1 1.0 CB A:VAL179 4.7 55.0 1.0 CB A:TYR181 4.8 48.6 1.0 C14 A:PZL562 4.9 47.1 1.0 N A:TYR181 4.9 48.6 1.0 C A:VAL179 4.9 53.6 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