Chlorine 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
Bromine	(Br)	1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Hiv-1 Rt with Non-Nucleoside Inhibitor Annulated Pyrazole 1, PDB code: 3dya:

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl562 b:47.5 occ:1.00 CL15 A:PZL562 0.0 47.5 1.0 C11 A:PZL562 1.8 48.1 1.0 C10 A:PZL562 2.7 46.7 1.0 C12 A:PZL562 2.8 48.2 1.0 CH2 A:TRP229 3.9 48.1 1.0 CB A:PRO95 3.9 45.1 1.0 CZ2 A:TRP229 4.0 47.8 1.0 CZ3 A:TRP229 4.0 48.3 1.0 C9 A:PZL562 4.0 48.2 1.0 C13 A:PZL562 4.0 47.3 1.0 CD1 A:TYR188 4.1 46.1 1.0 CD2 A:LEU100 4.1 42.7 1.0 CE2 A:TRP229 4.2 48.2 1.0 CE1 A:TYR188 4.3 44.7 1.0 CE3 A:TRP229 4.3 48.0 1.0 CG A:PRO95 4.3 45.8 1.0 CD1 A:LEU100 4.3 40.3 1.0 CD2 A:TRP229 4.4 48.1 1.0 C14 A:PZL562 4.5 47.1 1.0 CD1 A:LEU234 4.7 45.5 1.0 CG A:LEU100 4.7 44.2 1.0 CD1 A:TYR181 4.8 49.3 1.0 CG A:TYR181 4.9 49.1 1.0 CG A:TYR188 4.9 44.8 1.0 NE1 A:TRP229 5.0 47.1 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