Chlorine in PDB 2hs2: Crystal Structure of M46L Mutant of Hiv-1 Protease Complexed with TMC114 (Darunavir)

All present enzymatic activity of Crystal Structure of M46L Mutant of Hiv-1 Protease Complexed with TMC114 (Darunavir):
3.4.23.16;

The structure of Crystal Structure of M46L Mutant of Hiv-1 Protease Complexed with TMC114 (Darunavir), PDB code: 2hs2 was solved by I.T.Weber, A.Y.Kovalevsky, F.Liu, 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 21
Cell size a, b, c (Å), α, β, γ (°)	28.913, 66.562, 93.147, 90.00, 90.00, 90.00
R / Rfree (%)	14 / 19.5

The binding sites of Chlorine atom in the Crystal Structure of M46L Mutant of Hiv-1 Protease Complexed with TMC114 (Darunavir) (pdb code 2hs2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of M46L Mutant of Hiv-1 Protease Complexed with TMC114 (Darunavir), PDB code: 2hs2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of M46L Mutant of Hiv-1 Protease Complexed with TMC114 (Darunavir)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of M46L Mutant of Hiv-1 Protease Complexed with TMC114 (Darunavir) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:19.4 occ:1.00 O A:HOH1136 3.2 33.9 1.0 N A:GLY40 3.4 22.8 1.0 CA A:LEU38 3.6 22.1 1.0 C A:LEU38 3.6 21.8 1.0 N A:PRO39 3.9 22.9 1.0 CA A:GLY40 3.9 25.2 1.0 O A:LEU38 4.0 23.5 1.0 CB A:LEU38 4.1 24.6 1.0 CD A:PRO39 4.1 25.4 1.0 CD2 A:LEU38 4.3 28.4 1.0 C A:PRO39 4.5 23.0 1.0 CA A:PRO39 4.8 25.2 1.0 C A:GLY40 4.8 23.6 1.0 N A:LEU38 4.9 22.9 1.0 O A:GLY40 4.9 21.6 1.0 CG A:LEU38 4.9 26.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of M46L Mutant of Hiv-1 Protease Complexed with TMC114 (Darunavir)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of M46L Mutant of Hiv-1 Protease Complexed with TMC114 (Darunavir) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:22.8 occ:1.00 O A:HOH1090 3.2 33.3 1.0 N A:THR12 3.2 12.2 1.0 O A:HOH1152 3.2 38.7 1.0 CG2 A:THR12 3.5 23.9 0.5 CA A:VAL11 3.6 11.3 1.0 CB A:VAL11 3.7 13.6 1.0 OG1 A:THR12 3.7 18.8 0.5 OG1 A:THR12 3.8 15.9 0.5 CB A:THR12 3.9 16.0 0.5 C A:VAL11 4.0 11.9 1.0 CB A:THR12 4.0 16.8 0.5 CB A:ALA67 4.1 20.4 1.0 CG1 A:VAL11 4.1 16.7 1.0 CA A:ALA67 4.1 17.3 1.0 CA A:THR12 4.2 13.4 1.0 O A:HOH1162 4.7 39.5 1.0 O A:LEU10 4.8 13.2 1.0 O A:THR12 4.9 20.7 1.0 N A:ALA67 4.9 15.2 1.0 N A:VAL11 5.0 10.8 1.0

A.Y.Kovalevsky, F.Liu, S.Leshchenko, A.K.Ghosh, J.M.Louis, R.W.Harrison, I.T.Weber. Ultra-High Resolution Crystal Structure of Hiv-1 Protease Mutant Reveals Two Binding Sites For Clinical Inhibitor TMC114. J.Mol.Biol. V. 363 161 2006.
ISSN: ISSN 0022-2836
PubMed: 16962136
DOI: 10.1016/J.JMB.2006.08.007