Iodine in PDB 2qnp: Hiv-1 Protease in Complex with A Iodo Decorated Pyrrolidine-Based Inhibitor

All present enzymatic activity of Hiv-1 Protease in Complex with A Iodo Decorated Pyrrolidine-Based Inhibitor:
3.4.23.16;

The structure of Hiv-1 Protease in Complex with A Iodo Decorated Pyrrolidine-Based Inhibitor, PDB code: 2qnp was solved by J.Boettcher, A.Blum, A.Heine, W.E.Diederich, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.41
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.356, 85.899, 46.648, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 21.4

The structure of Hiv-1 Protease in Complex with A Iodo Decorated Pyrrolidine-Based Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Iodine atom in the Hiv-1 Protease in Complex with A Iodo Decorated Pyrrolidine-Based Inhibitor (pdb code 2qnp). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Hiv-1 Protease in Complex with A Iodo Decorated Pyrrolidine-Based Inhibitor, PDB code: 2qnp:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Hiv-1 Protease in Complex with A Iodo Decorated Pyrrolidine-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Hiv-1 Protease in Complex with A Iodo Decorated Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I2501 b:24.1 occ:0.63 I2 A:QN22501 0.0 24.1 0.6 C31 A:QN22501 2.0 11.0 0.6 C30 A:QN22501 3.0 11.7 0.6 C29 A:QN22501 3.0 8.4 0.6 NH2 B:ARG8 3.9 19.2 1.0 O B:HOH3149 4.1 35.6 1.0 O A:HOH3061 4.3 28.4 1.0 C14 A:QN22501 4.3 10.1 0.6 CZ B:ARG8 4.3 28.9 1.0 C13 A:QN22501 4.3 9.2 0.6 NH1 B:ARG8 4.4 26.4 1.0 CB B:PRO81 4.5 15.3 1.0 O A:HOH3049 4.5 15.1 1.0 C12 A:QN22501 4.8 10.2 0.6 O A:HOH3101 4.9 26.3 1.0

Iodine binding site 2 out of 2 in the Hiv-1 Protease in Complex with A Iodo Decorated Pyrrolidine-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Hiv-1 Protease in Complex with A Iodo Decorated Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I2501 b:20.3 occ:0.63 I1 A:QN22501 0.0 20.3 0.6 C37 A:QN22501 2.1 22.6 1.0 C36 A:QN22501 3.0 11.1 0.6 C39 A:QN22501 3.0 11.6 0.6 O B:GLY48 3.6 17.7 1.0 C B:GLY48 3.9 16.4 1.0 CA B:GLY49 4.3 12.5 1.0 CG A:PRO81 4.3 15.9 1.0 C35 A:QN22501 4.3 8.9 0.6 N B:GLY49 4.3 14.0 1.0 C38 A:QN22501 4.3 10.9 0.6 CG1 A:VAL82 4.3 34.5 1.0 NH2 A:ARG8 4.4 39.2 1.0 O B:HOH3048 4.5 20.7 1.0 O B:HOH3015 4.5 18.1 1.0 O B:HOH3044 4.5 26.7 1.0 C B:GLY49 4.6 14.8 1.0 O B:GLY49 4.6 13.7 1.0 CA B:GLY48 4.7 15.9 1.0 CB A:PRO81 4.8 15.5 1.0 C34 A:QN22501 4.9 10.7 0.6 NH1 A:ARG8 4.9 30.7 1.0 CB A:VAL82 5.0 14.9 1.0

A.Blum, J.Bottcher, A.Heine, G.Klebe, W.E.Diederich. Structure-Guided Design of C2-Symmetric Hiv-1 Protease Inhibitors Based on A Pyrrolidine Scaffold. J.Med.Chem. V. 51 2078 2008.
ISSN: ISSN 0022-2623
PubMed: 18348517
DOI: 10.1021/JM701142S