Chlorine in PDB 4fmg: Hiv-1 Protease Mutant I50V Complexed with Inhibitor TMC114

All present enzymatic activity of Hiv-1 Protease Mutant I50V Complexed with Inhibitor TMC114:
3.4.23.16;

The structure of Hiv-1 Protease Mutant I50V Complexed with Inhibitor TMC114, PDB code: 4fmg was solved by A.Y.Kovalevsky, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.22
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.696, 85.794, 46.145, 90.00, 90.00, 90.00
R / Rfree (%)	12.6 / 18.8

The binding sites of Chlorine atom in the Hiv-1 Protease Mutant I50V Complexed with Inhibitor TMC114 (pdb code 4fmg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hiv-1 Protease Mutant I50V Complexed with Inhibitor TMC114, PDB code: 4fmg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Protease Mutant I50V Complexed with Inhibitor TMC114


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Protease Mutant I50V Complexed with Inhibitor TMC114 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:15.5 occ:1.00 O A:HOH1161 2.9 35.8 0.5 O A:HOH1163 3.1 25.8 0.5 N A:THR74 3.3 12.8 1.0 OD1 A:ASN88 3.3 15.6 1.0 OG1 A:THR74 3.8 15.6 1.0 CB A:ASN88 3.8 10.9 1.0 CA A:GLY73 3.8 13.3 1.0 CB A:THR74 3.9 13.1 1.0 CG A:ASN88 4.0 11.3 1.0 C A:GLY73 4.0 11.7 1.0 CA A:THR74 4.2 11.9 1.0 O A:HOH1028 4.3 19.9 1.0 O A:ASN88 4.7 12.2 1.0 O A:HOH1206 4.7 12.2 0.3 O A:THR74 4.8 13.2 1.0 CA A:ASN88 4.9 10.4 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Protease Mutant I50V Complexed with Inhibitor TMC114


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Protease Mutant I50V Complexed with Inhibitor TMC114 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:16.6 occ:1.00 O A:HOH1009 3.3 14.3 1.0 NE1 B:TRP106 3.3 13.0 1.0 CZ2 B:TRP106 3.8 12.8 1.0 CE2 B:TRP106 3.9 12.0 1.0 CG2 B:THR104 4.3 17.6 1.0 CD1 B:TRP106 4.5 12.5 1.0 O B:HOH1123 4.7 42.4 1.0 CB B:THR104 4.9 13.7 1.0

A.Y.Kovalevsky, Y.Tie, F.Liu, P.I.Boross, Y.F.Wang, S.Leshchenko, A.K.Ghosh, R.W.Harrison, I.T.Weber. Effectiveness of Nonpeptide Clinical Inhibitor Tmc-114 on Hiv-1 Protease with Highly Drug Resistant Mutations D30N, I50V, and L90M. J.Med.Chem. V. 49 1379 2006.
ISSN: ISSN 0022-2623
PubMed: 16480273
DOI: 10.1021/JM050943C