Chlorine in PDB 2r38: I84V Hiv-1 Protease Mutant in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor

All present enzymatic activity of I84V Hiv-1 Protease Mutant in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor:
3.4.23.16;

The structure of I84V Hiv-1 Protease Mutant in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor, PDB code: 2r38 was solved by J.Boettcher, A.Blum, A.Heine, W.E.Diederich, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.81
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.385, 85.711, 46.556, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 23.8

The binding sites of Chlorine atom in the I84V Hiv-1 Protease Mutant in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor (pdb code 2r38). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the I84V Hiv-1 Protease Mutant in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor, PDB code: 2r38:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the I84V Hiv-1 Protease Mutant in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of I84V Hiv-1 Protease Mutant in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2601 b:25.3 occ:1.00 CB B:PRO44 4.0 24.9 1.0 CH2 B:TRP42 4.1 19.1 1.0 CZ3 B:TRP42 4.1 16.4 1.0 CA B:PRO44 4.8 22.1 1.0

Chlorine binding site 2 out of 2 in the I84V Hiv-1 Protease Mutant in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of I84V Hiv-1 Protease Mutant in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2602 b:26.2 occ:1.00 ND2 B:ASN88 3.2 19.1 1.0 N B:THR74 3.2 16.3 1.0 CA B:GLY73 3.8 15.4 1.0 CB B:ASN88 3.8 15.5 1.0 CB B:THR74 3.9 16.6 1.0 OG1 B:THR74 4.0 23.0 1.0 CG B:ASN88 4.0 17.4 1.0 C B:GLY73 4.1 15.6 1.0 CA B:THR74 4.2 16.0 1.0 O B:HOH3030 4.3 18.4 1.0 OE1 B:GLN92 4.4 22.6 1.0 CD2 B:LEU89 4.6 17.1 1.0 O B:ASN88 4.6 20.3 1.0 O B:THR74 4.6 13.6 1.0 O B:HOH3115 4.7 33.0 1.0 C B:ASN88 4.8 21.7 1.0 CA B:ASN88 4.8 19.8 1.0 C B:THR74 5.0 20.6 1.0

J.Bottcher, A.Blum, A.Heine, W.E.Diederich, G.Klebe. Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant ILE84VAL Mutant of Hiv-1 Protease J.Mol.Biol. V. 383 347 2008.
ISSN: ISSN 0022-2836
PubMed: 18692068
DOI: 10.1016/J.JMB.2008.07.062