Fluorine in PDB 6ogr: X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142

The structure of X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142, PDB code: 6ogr was solved by H.Bulut, S.I.Hattori, H.Aoki-Ogata, H.Hayashi, M.Aoki, A.K.Ghosh, H.Mitsuya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.42 / 1.28
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	62.845, 62.845, 81.808, 90.00, 90.00, 120.00
R / Rfree (%)	20.7 / 22.9

The binding sites of Fluorine atom in the X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142 (pdb code 6ogr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142, PDB code: 6ogr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142 within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:19.7 occ:0.50 F1 A:7OA101 0.0 19.7 0.5 C33 A:7OA101 1.2 15.9 0.5 C35 A:7OA101 2.2 15.4 0.5 C06 A:7OA101 2.3 14.7 0.5 N A:ILE50 3.0 15.9 0.5 C A:GLY49 3.1 16.4 1.0 N A:ILE50 3.3 16.4 0.5 CA A:GLY49 3.3 18.2 1.0 C34 A:7OA101 3.5 15.3 0.5 C07 A:7OA101 3.6 13.8 0.5 O A:GLY49 3.6 17.5 1.0 CA A:ILE50 3.6 18.0 0.5 CA A:ILE50 3.9 17.4 0.5 CG1 A:ILE50 4.0 17.3 0.5 C08 A:7OA101 4.0 13.8 0.5 CB A:ILE50 4.3 18.4 0.5 CG1 A:ILE50 4.3 18.2 0.5 N A:GLY49 4.4 16.8 1.0 CB A:ILE50 4.4 18.0 0.5 F2 A:7OA101 4.5 17.2 0.5 O A:HOH203 4.7 14.1 0.5 C32 A:7OA101 4.7 11.4 0.5 O A:HOH218 4.7 31.0 1.0 O A:GLY48 4.7 19.6 1.0 C A:ILE50 4.8 20.2 0.5 C A:GLY48 4.9 17.1 1.0 O10 A:7OA101 5.0 13.8 0.5

Fluorine binding site 2 out of 2 in the X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Crystal Structure of Darunavir-Resistant Hiv-1 Protease (P30) in Complex with Grl-142 within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:17.2 occ:0.50 F2 A:7OA101 0.0 17.2 0.5 C34 A:7OA101 1.3 15.3 0.5 C35 A:7OA101 2.3 15.4 0.5 C08 A:7OA101 2.4 13.8 0.5 C11 A:7OA101 3.5 13.3 0.5 C33 A:7OA101 3.6 15.9 0.5 C07 A:7OA101 3.6 13.8 0.5 O A:HOH219 3.7 15.2 1.0 C06 A:7OA101 4.1 14.7 0.5 C59 A:7OA101 4.3 13.3 0.5 F1 A:7OA101 4.5 19.7 0.5 O A:GLY27 4.6 13.5 1.0 O2 A:7OA101 4.7 12.8 0.5 C32 A:7OA101 4.8 11.4 0.5 O23 A:7OA101 4.9 11.6 0.5 N20 A:7OA101 5.0 11.9 0.5

H.Bulut, S.I.Hattori, H.Aoki-Ogata, H.Hayashi, M.Aoki, A.K.Ghosh, H.Mitsuya. Novel Hiv-1 Protease Inhibitors, Grl-142 and Its Analogs, Markedly Adapt to the Structural Plasticity of Hiv-1 Protease and Exerts Extreme Potency with High Genetic Barrier To Be Published.