Fluorine in PDB 6uwc: X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-08613

The structure of X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-08613, PDB code: 6uwc was solved by R.S.Yedidi, H.Hayashi, A.K.Ghosh, H.Mitsuya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.06 / 1.95
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	62.289, 62.289, 81.985, 90.00, 90.00, 120.00
R / Rfree (%)	20.2 / 25.5

The binding sites of Fluorine atom in the X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-08613 (pdb code 6uwc). 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 Wild Type Hiv-1 Protease in Complex with Grl-08613, PDB code: 6uwc:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-08613


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 Wild Type Hiv-1 Protease in Complex with Grl-08613 within 5.0Å range: probe atom residue distance (Å) B Occ B:F400 b:21.1 occ:0.50 F01 B:QK1400 0.0 21.1 0.5 C35 B:QK1400 1.3 13.4 0.5 C34 B:QK1400 2.3 12.8 0.5 C33 B:QK1400 2.4 15.9 0.5 CG A:PRO81 3.0 24.9 1.0 CG2 A:VAL82 3.4 28.0 1.0 CB A:PRO81 3.6 21.9 1.0 C08 B:QK1400 3.6 13.1 0.5 C15 B:QK1400 3.6 13.5 0.5 C06 B:QK1400 3.6 10.7 0.5 O B:HOH551 3.9 30.9 1.0 C07 B:QK1400 4.1 13.0 0.5 C30 B:QK1400 4.1 10.2 0.5 CD A:PRO81 4.3 18.6 1.0 CB A:VAL82 4.3 20.4 1.0 N A:VAL82 4.4 25.0 1.0 C A:PRO81 4.5 30.3 1.0 CA A:PRO81 4.6 26.4 1.0 C13 B:QK1400 4.7 11.6 0.5 C29 B:QK1400 4.7 9.8 0.5 O B:GLY48 4.7 16.3 1.0 O A:HOH133 4.8 22.5 1.0 C14 B:QK1400 4.8 12.1 0.5 CA B:GLY49 4.9 18.4 1.0 C12 B:QK1400 4.9 11.3 0.5 C B:GLY49 4.9 18.7 1.0 N A:PRO81 5.0 24.0 1.0

Fluorine binding site 2 out of 2 in the X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-08613


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 Wild Type Hiv-1 Protease in Complex with Grl-08613 within 5.0Å range: probe atom residue distance (Å) B Occ B:F400 b:19.0 occ:0.50 F01 B:QK1400 0.0 19.0 0.5 C35 B:QK1400 1.3 13.8 0.5 C33 B:QK1400 2.3 15.3 0.5 C34 B:QK1400 2.4 11.7 0.5 CG B:PRO81 2.9 22.4 1.0 CG2 B:VAL82 3.4 25.2 1.0 C15 B:QK1400 3.5 12.3 0.5 CB B:PRO81 3.5 15.8 1.0 C06 B:QK1400 3.6 12.4 0.5 C08 B:QK1400 3.6 12.3 0.5 C30 B:QK1400 4.0 11.3 0.5 C07 B:QK1400 4.1 12.9 0.5 CD B:PRO81 4.3 15.9 1.0 CB B:VAL82 4.5 23.0 1.0 N B:VAL82 4.5 24.4 1.0 O A:GLY48 4.5 15.4 0.9 C13 B:QK1400 4.6 12.6 0.5 CA B:PRO81 4.6 25.2 1.0 CA A:GLY49 4.7 18.9 1.0 C14 B:QK1400 4.7 13.2 0.5 C29 B:QK1400 4.7 9.0 0.5 C B:PRO81 4.8 26.5 1.0 C A:GLY49 4.8 19.9 1.0 C12 B:QK1400 4.9 11.2 0.5 O A:GLY49 4.9 17.7 1.0

M.Amano, R.S.Yedidi, P.M.Salcedo-Gomez, H.Hayashi, K.Hasegawa, C.D.Martyr, A.K.Ghosh, H.Mitsuya. Fluoride-Modifications Contribute to Potent Anti-Hiv Activity Against Drug-Resistant Hiv-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System (Cns)-Targeting Hiv-1 Protease Inhibitors (Pis) in Vitro. To Be Published.