Fluorine in PDB 5w5w: Hiv Protease (Pr) in Open Form with MG2+ in Active Site and Hive-9 in Eye Site

The structure of Hiv Protease (Pr) in Open Form with MG2+ in Active Site and Hive-9 in Eye Site, PDB code: 5w5w was solved by T.Tiefenbrunn, C.D.Stout, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.99 / 3.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	28.846, 65.542, 92.876, 90.00, 90.00, 90.00
R / Rfree (%)	24.4 / 32.5

The binding sites of Fluorine atom in the Hiv Protease (Pr) in Open Form with MG2+ in Active Site and Hive-9 in Eye Site (pdb code 5w5w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Hiv Protease (Pr) in Open Form with MG2+ in Active Site and Hive-9 in Eye Site, PDB code: 5w5w:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Hiv Protease (Pr) in Open Form with MG2+ in Active Site and Hive-9 in Eye Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv Protease (Pr) in Open Form with MG2+ in Active Site and Hive-9 in Eye Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:12.8 occ:1.00 F19 A:HV9102 0.0 12.8 1.0 C18 A:HV9102 1.2 14.0 1.0 F20 A:HV9102 1.9 13.0 1.0 F21 A:HV9102 2.0 13.1 1.0 C17 A:HV9102 2.2 16.4 1.0 N16 A:HV9102 2.7 19.4 1.0 N A:THR12 2.9 9.6 1.0 CA A:VAL11 3.0 9.0 1.0 CB A:VAL11 3.2 8.8 1.0 C22 A:HV9102 3.4 18.4 1.0 OG1 A:THR12 3.4 9.2 1.0 C A:VAL11 3.4 9.3 1.0 CG1 A:VAL11 3.7 8.7 1.0 O A:LEU10 4.0 9.1 1.0 C15 A:HV9102 4.0 22.3 1.0 CA A:THR12 4.1 9.7 1.0 N A:VAL11 4.2 9.1 1.0 CB A:THR12 4.3 9.5 1.0 C23 A:HV9102 4.5 19.5 1.0 C A:LEU10 4.6 9.0 1.0 CG2 A:VAL11 4.6 8.8 1.0 O A:VAL11 4.7 9.5 1.0 N24 A:HV9102 4.8 21.1 1.0 CB A:ALA67 4.8 9.7 1.0 O A:THR12 4.9 10.0 1.0 C A:THR12 5.0 10.1 1.0 N14 A:HV9102 5.0 26.4 1.0

Fluorine binding site 2 out of 3 in the Hiv Protease (Pr) in Open Form with MG2+ in Active Site and Hive-9 in Eye Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hiv Protease (Pr) in Open Form with MG2+ in Active Site and Hive-9 in Eye Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:13.0 occ:1.00 F20 A:HV9102 0.0 13.0 1.0 C18 A:HV9102 1.2 14.0 1.0 F19 A:HV9102 1.9 12.8 1.0 F21 A:HV9102 2.0 13.1 1.0 C17 A:HV9102 2.3 16.4 1.0 OG1 A:THR12 2.8 9.2 1.0 N16 A:HV9102 2.9 19.4 1.0 C22 A:HV9102 3.3 18.4 1.0 N A:THR12 3.8 9.6 1.0 CB A:THR12 4.0 9.5 1.0 C15 A:HV9102 4.2 22.3 1.0 CA A:THR12 4.5 9.7 1.0 C23 A:HV9102 4.5 19.5 1.0 CA A:VAL11 4.7 9.0 1.0 C A:VAL11 4.8 9.3 1.0 N24 A:HV9102 4.9 21.1 1.0 CB A:VAL11 4.9 8.8 1.0

Fluorine binding site 3 out of 3 in the Hiv Protease (Pr) in Open Form with MG2+ in Active Site and Hive-9 in Eye Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hiv Protease (Pr) in Open Form with MG2+ in Active Site and Hive-9 in Eye Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:13.1 occ:1.00 F21 A:HV9102 0.0 13.1 1.0 C18 A:HV9102 1.4 14.0 1.0 F19 A:HV9102 2.0 12.8 1.0 F20 A:HV9102 2.0 13.0 1.0 C17 A:HV9102 2.4 16.4 1.0 C22 A:HV9102 2.8 18.4 1.0 N A:THR12 3.0 9.6 1.0 OG1 A:THR12 3.0 9.2 1.0 CA A:ALA67 3.4 9.7 1.0 CB A:THR12 3.4 9.5 1.0 O A:THR12 3.5 10.0 1.0 CA A:THR12 3.6 9.7 1.0 N16 A:HV9102 3.6 19.4 1.0 CB A:ALA67 3.7 9.7 1.0 CB A:VAL11 3.7 8.8 1.0 C A:VAL11 3.9 9.3 1.0 CA A:VAL11 3.9 9.0 1.0 C A:THR12 4.0 10.1 1.0 N A:ALA67 4.1 9.8 1.0 C23 A:HV9102 4.3 19.5 1.0 C A:ALA67 4.3 9.8 1.0 CG1 A:VAL11 4.6 8.7 1.0 CG2 A:VAL11 4.7 8.8 1.0 C15 A:HV9102 4.8 22.3 1.0 O A:ALA67 4.8 9.6 1.0 CG2 A:THR12 4.9 9.5 1.0 O A:VAL11 5.0 9.5 1.0

S.Forli, T.Tiefenbrunn, M.M.Baksh, M.W.Chang, A.Perryman, D.Garg, M.Happer, Y.-C.Lin, D.Goodsell, E.L.Angelina, I.De Vera, D.Kojetin, B.E.Torbett, M.G.Finn, J.Elder, C.D.Stout, A.Olson. Fragment-Based Campaign For the Identification of Potential Exosite Binders of Hiv-1 Protease To Be Published.