Chlorine in PDB 1izi: Inhibitor of Hiv Protease with Unusual Binding Mode Potently Inhibiting Multi-Resistant Protease Mutants

All present enzymatic activity of Inhibitor of Hiv Protease with Unusual Binding Mode Potently Inhibiting Multi-Resistant Protease Mutants:
3.4.23.16;

The structure of Inhibitor of Hiv Protease with Unusual Binding Mode Potently Inhibiting Multi-Resistant Protease Mutants, PDB code: 1izi was solved by J.Weber, J.R.Mesters, M.Lepsik, J.Prejdova, M.Svec, J.Sponarova, P.Mlcochova, K.Skalicka, K.Strisovsky, T.Uhlikova, M.Soucek, L.Machala, M.Stankova, J.Vondrasek, T.Klimkait, H.-G.Kraeusslich, R.Hilgenfeld, J.Konvalinka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.45 / 2.15
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	61.788, 61.788, 82.821, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 24.8

The binding sites of Chlorine atom in the Inhibitor of Hiv Protease with Unusual Binding Mode Potently Inhibiting Multi-Resistant Protease Mutants (pdb code 1izi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Inhibitor of Hiv Protease with Unusual Binding Mode Potently Inhibiting Multi-Resistant Protease Mutants, PDB code: 1izi:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Inhibitor of Hiv Protease with Unusual Binding Mode Potently Inhibiting Multi-Resistant Protease Mutants


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Inhibitor of Hiv Protease with Unusual Binding Mode Potently Inhibiting Multi-Resistant Protease Mutants within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl100 b:34.8 occ:1.00 ND2 A:ASN88 3.2 32.1 1.0 N A:THR74 3.3 36.6 1.0 CA A:GLY73 3.7 36.7 1.0 NE2 A:GLN92 3.8 49.3 1.0 CB A:ASN88 3.8 28.2 1.0 CG A:ASN88 4.0 31.3 1.0 C A:GLY73 4.0 36.9 1.0 OG1 A:THR74 4.0 38.1 1.0 CB A:THR74 4.0 37.4 1.0 O A:HOH117 4.2 44.2 1.0 CA A:THR74 4.3 35.1 1.0 O A:ASN88 4.3 29.8 1.0 CD2 A:LEU89 4.6 33.1 1.0 C A:ASN88 4.6 30.1 1.0 O A:THR74 4.6 33.8 1.0 CA A:ASN88 4.6 29.0 1.0 O A:HOH113 4.7 46.2 1.0 O A:ILE72 4.9 34.4 1.0 C A:THR74 4.9 32.9 1.0

Chlorine binding site 2 out of 2 in the Inhibitor of Hiv Protease with Unusual Binding Mode Potently Inhibiting Multi-Resistant Protease Mutants


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Inhibitor of Hiv Protease with Unusual Binding Mode Potently Inhibiting Multi-Resistant Protease Mutants within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl100 b:37.9 occ:1.00 ND2 B:ASN88 3.1 32.2 1.0 N B:THR74 3.3 37.2 1.0 CA B:GLY73 3.6 36.2 1.0 NE2 B:GLN92 3.6 48.1 1.0 CB B:ASN88 3.7 30.4 1.0 CG B:ASN88 3.9 31.4 1.0 C B:GLY73 4.0 36.8 1.0 OG1 B:THR74 4.1 39.4 1.0 CB B:THR74 4.1 38.1 1.0 CA B:THR74 4.3 36.0 1.0 O B:ASN88 4.3 32.5 1.0 C B:ASN88 4.5 31.8 1.0 CD2 B:LEU89 4.5 33.4 1.0 O B:THR74 4.6 34.7 1.0 CA B:ASN88 4.6 30.7 1.0 O B:ILE72 4.8 35.7 1.0 C B:THR74 4.9 34.6 1.0 CD B:GLN92 4.9 47.2 1.0 N B:GLY73 4.9 37.0 1.0

J.Weber, J.R.Mesters, M.Lepsik, J.Prejdova, M.Svec, J.Sponarova, P.Mlcochova, K.Skalicka, K.Strisovsky, T.Uhlikova, M.Soucek, L.Machala, M.Stankova, J.Vondrasek, T.Klimkait, H.-G.Kraeusslich, R.Hilgenfeld, J.Konvalinka. Unusual Binding Mode of An Hiv-1 Protease Inhibitor Explains Its Potency Against Multi-Drug-Resistant Virus Strains J.Mol.Biol. V. 324 739 2002.
ISSN: ISSN 0022-2836
PubMed: 12460574
DOI: 10.1016/S0022-2836(02)01139-7