Fluorine in PDB 4mc1: Hiv Protease in Complex with SA526P

All present enzymatic activity of Hiv Protease in Complex with SA526P:
3.4.23.16;

The structure of Hiv Protease in Complex with SA526P, PDB code: 4mc1 was solved by A.K.Ganguly, S.S.Alluri, C.Wang, A.Antropow, A.White, D.Caroccia, D.Biswas, E.Kang, L.Zhang, S.S.Carroll, C.Burlein, V.Munshi, P.Orth, C.Strickland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.35 / 1.39
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.537, 86.042, 46.175, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 18.8

The structure of Hiv Protease in Complex with SA526P also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine atom in the Hiv Protease in Complex with SA526P (pdb code 4mc1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Hiv Protease in Complex with SA526P, PDB code: 4mc1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hiv Protease in Complex with SA526P


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv Protease in Complex with SA526P within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:16.4 occ:0.60 F33 A:526102 0.0 16.4 0.6 C2 A:526102 1.3 13.3 0.6 O37 B:526102 1.8 12.0 0.4 C35 B:526102 1.9 12.1 0.4 C1 A:526102 2.3 13.0 0.6 C3 A:526102 2.4 12.5 0.6 OD2 A:ASP30 3.0 29.2 1.0 N A:ASP30 3.0 11.0 1.0 C38 B:526102 3.1 12.7 0.4 CG A:ASP30 3.2 18.4 1.0 CB A:ASP30 3.2 13.7 1.0 C34 B:526102 3.4 11.2 0.4 N A:ASP29 3.4 9.8 1.0 CB A:ASP29 3.5 11.9 1.0 O A:HOH285 3.5 35.5 1.0 C6 A:526102 3.6 11.8 0.6 C4 A:526102 3.6 12.1 0.6 O A:HOH295 3.7 18.4 0.5 CA A:ASP30 3.7 11.0 1.0 CA A:ASP29 3.8 9.9 1.0 C A:ASP29 3.8 12.4 1.0 C36 B:526102 3.9 11.2 0.4 O19 B:526102 3.9 11.4 0.4 OD2 A:ASP29 4.0 36.6 1.0 OD1 A:ASP30 4.0 20.8 1.0 C5 A:526102 4.1 11.2 0.6 CG A:ASP29 4.2 18.1 1.0 O A:HOH283 4.3 37.4 1.0 O A:ASP30 4.3 11.5 1.0 C A:ALA28 4.3 10.7 1.0 O A:HOH278 4.4 40.8 1.0 C A:ASP30 4.4 10.9 1.0 CA A:ALA28 4.7 10.3 1.0 CG2 A:ILE47 4.7 17.6 1.0 C7 A:526102 4.8 12.6 0.6 O A:HOH279 4.9 26.6 1.0 O A:ASP29 5.0 12.5 1.0 CB A:ALA28 5.0 12.3 1.0

Fluorine binding site 2 out of 2 in the Hiv Protease in Complex with SA526P


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hiv Protease in Complex with SA526P within 5.0Å range: probe atom residue distance (Å) B Occ B:F102 b:17.1 occ:0.40 F33 B:526102 0.0 17.1 0.4 C2 B:526102 1.3 14.1 0.4 O37 A:526102 1.7 13.9 0.6 C35 A:526102 1.9 14.2 0.6 C1 B:526102 2.3 11.8 0.4 C3 B:526102 2.4 13.3 0.4 N B:ASP30 2.9 10.6 1.0 C38 A:526102 3.0 12.7 0.6 N B:ASP29 3.2 10.4 1.0 OD2 B:ASP30 3.2 33.3 1.0 O B:HOH291 3.2 42.2 1.0 CB B:ASP30 3.3 13.1 1.0 CG B:ASP30 3.4 18.9 1.0 C34 A:526102 3.4 12.5 0.6 CB B:ASP29 3.4 12.9 1.0 C6 B:526102 3.6 11.1 0.4 CA B:ASP29 3.6 11.3 1.0 C4 B:526102 3.6 12.4 0.4 O B:HOH283 3.6 12.0 0.5 C B:ASP29 3.7 12.1 1.0 CA B:ASP30 3.7 10.5 1.0 OD2 B:ASP29 3.9 35.6 1.0 C36 A:526102 3.9 11.6 0.6 O19 A:526102 3.9 11.2 0.6 CG B:ASP29 4.0 20.3 1.0 C5 B:526102 4.1 11.7 0.4 OD1 B:ASP30 4.1 19.8 1.0 C B:ALA28 4.1 11.2 1.0 O B:HOH282 4.3 25.4 1.0 O B:ASP30 4.3 11.7 1.0 C B:ASP30 4.4 11.7 1.0 O B:HOH289 4.4 33.3 1.0 CA B:ALA28 4.5 9.3 1.0 CG2 B:ILE47 4.6 21.1 1.0 O B:HOH298 4.8 47.0 1.0 C7 B:526102 4.8 12.9 0.4 O B:ASP29 4.8 12.6 1.0 CB B:ALA28 4.8 10.3 1.0 CB B:ILE47 4.9 19.6 1.0

A.K.Ganguly, S.S.Alluri, C.H.Wang, A.Antropow, A.White, D.Caroccia, D.Biswas, E.Kang, L.K.Zhang, S.S.Carroll, C.Burlein, J.Fay, P.Orth, C.Strickland. Structural Optimization of Cyclic Sulfonamide Based Novel Hiv-1 Protease Inhibitors to Pico Molar Affinities Guided By X-Ray Crystallographic Analysis Tetrahedron 2014.
ISSN: ISSN 0040-4020
DOI: 10.1016/J.TET.2014.03.038