Chlorine in PDB 4mc9: Hiv Protease in Complex with AA74

All present enzymatic activity of Hiv Protease in Complex with AA74:
3.4.23.16;

The structure of Hiv Protease in Complex with AA74, PDB code: 4mc9 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)	42.91 / 1.19
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.710, 85.820, 46.210, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 19.5

The structure of Hiv Protease in Complex with AA74 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Hiv Protease in Complex with AA74 (pdb code 4mc9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Hiv Protease in Complex with AA74, PDB code: 4mc9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Hiv Protease in Complex with AA74


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv Protease in Complex with AA74 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl103 b:14.3 occ:1.00 O A:HOH252 2.9 30.2 1.0 O A:HOH279 3.2 33.9 1.0 N A:THR74 3.2 10.8 1.0 ND2 A:ASN88 3.3 11.2 1.0 CA A:GLY73 3.7 11.2 1.0 CB A:ASN88 3.8 10.0 1.0 OG1 A:THR74 3.8 13.5 1.0 CB A:THR74 3.8 12.6 1.0 C A:GLY73 4.0 11.4 1.0 CG A:ASN88 4.0 10.7 1.0 CA A:THR74 4.1 10.3 1.0 O A:HOH231 4.2 31.9 1.0 O A:HOH222 4.4 15.8 1.0 O A:ASN88 4.7 10.7 1.0 O A:THR74 4.8 11.1 1.0 O A:HOH229 4.8 30.0 1.0 CA A:ASN88 4.9 9.2 1.0 C A:THR74 5.0 10.8 1.0

Chlorine binding site 2 out of 3 in the Hiv Protease in Complex with AA74


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv Protease in Complex with AA74 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl103 b:15.5 occ:1.00 O B:HOH254 3.1 25.6 1.0 O A:HOH225 3.3 13.2 1.0 NE1 B:TRP6 3.3 11.6 1.0 CZ2 B:TRP6 3.8 11.0 1.0 CE2 B:TRP6 3.9 11.9 1.0 CG2 B:THR4 4.3 15.8 1.0 CD1 B:TRP6 4.5 12.7 1.0 O B:HOH268 4.9 26.6 1.0 CB B:THR4 4.9 13.6 1.0

Chlorine binding site 3 out of 3 in the Hiv Protease in Complex with AA74


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hiv Protease in Complex with AA74 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl104 b:17.9 occ:1.00 O B:HOH226 2.8 18.1 1.0 N B:THR74 3.2 10.2 1.0 O B:HOH315 3.2 28.8 1.0 ND2 B:ASN88 3.2 11.5 1.0 CA B:GLY73 3.7 10.7 1.0 OG1 B:THR74 3.8 12.8 1.0 CB B:THR74 3.8 12.0 1.0 CB B:ASN88 3.9 10.5 1.0 C B:GLY73 4.0 11.0 1.0 CG B:ASN88 4.0 10.4 1.0 CA B:THR74 4.1 9.9 1.0 O B:HOH219 4.2 15.3 1.0 NE2 B:GLN92 4.3 14.1 1.0 O B:HOH288 4.4 28.8 1.0 O B:ASN88 4.4 13.4 1.0 CD2 B:LEU89 4.6 14.5 1.0 O B:THR74 4.7 10.5 1.0 O B:HOH203 4.7 33.1 1.0 C B:ASN88 4.7 12.4 1.0 CA B:ASN88 4.8 10.8 1.0 O B:HOH215 4.8 31.0 1.0 C B:THR74 4.9 10.5 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