Chlorine in PDB 2r43: I50V Hiv-1 Protease in Complex with An Amino Decorated Pyrrolidine- Based Inhibitor

All present enzymatic activity of I50V Hiv-1 Protease in Complex with An Amino Decorated Pyrrolidine- Based Inhibitor:
3.4.23.16;

The structure of I50V Hiv-1 Protease in Complex with An Amino Decorated Pyrrolidine- Based Inhibitor, PDB code: 2r43 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 / 1.58
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.917, 85.953, 46.261, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 20.7

The binding sites of Chlorine atom in the I50V Hiv-1 Protease in Complex with An Amino Decorated Pyrrolidine- Based Inhibitor (pdb code 2r43). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the I50V Hiv-1 Protease in Complex with An Amino Decorated Pyrrolidine- Based Inhibitor, PDB code: 2r43:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the I50V Hiv-1 Protease in Complex with An Amino 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 I50V Hiv-1 Protease in Complex with An Amino Decorated Pyrrolidine- Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2701 b:13.6 occ:1.00 O A:HOH3133 3.2 31.1 1.0 N A:THR74 3.3 12.0 1.0 ND2 A:ASN88 3.3 11.2 1.0 OG1 A:THR74 3.7 13.9 1.0 CB A:THR74 3.8 9.1 1.0 CB A:ASN88 3.8 9.7 1.0 CA A:GLY73 3.8 11.8 1.0 C A:GLY73 4.1 12.4 1.0 CG A:ASN88 4.1 11.0 1.0 O A:HOH3027 4.1 19.4 1.0 CA A:THR74 4.1 8.9 1.0 O A:HOH3117 4.6 24.7 1.0 O A:ASN88 4.6 9.1 1.0 CA A:ASN88 4.9 8.2 1.0 O A:THR74 4.9 10.2 1.0

Chlorine binding site 2 out of 3 in the I50V Hiv-1 Protease in Complex with An Amino 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 I50V Hiv-1 Protease in Complex with An Amino Decorated Pyrrolidine- Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2702 b:14.3 occ:1.00 NE1 B:TRP6 3.3 11.0 1.0 O A:HOH3017 3.3 10.5 1.0 CZ2 B:TRP6 3.8 11.6 1.0 CE2 B:TRP6 3.9 9.2 1.0 CG2 B:THR4 4.3 17.4 1.0 CD1 B:TRP6 4.4 10.2 1.0 O B:HOH3061 4.7 27.2 1.0 CB B:THR4 4.8 13.9 1.0

Chlorine binding site 3 out of 3 in the I50V Hiv-1 Protease in Complex with An Amino Decorated Pyrrolidine- Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of I50V Hiv-1 Protease in Complex with An Amino Decorated Pyrrolidine- Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2703 b:15.4 occ:1.00 O B:HOH3058 2.9 19.1 1.0 N B:THR74 3.2 8.2 1.0 O B:HOH3122 3.3 25.6 1.0 ND2 B:ASN88 3.3 8.8 1.0 CA B:GLY73 3.7 8.3 1.0 OG1 B:THR74 3.8 11.2 1.0 CB B:THR74 3.9 8.1 1.0 CB B:ASN88 3.9 8.9 1.0 C B:GLY73 4.0 10.1 1.0 CG B:ASN88 4.1 6.7 1.0 CA B:THR74 4.2 8.8 1.0 OE1 B:GLN92 4.2 14.6 1.0 O B:HOH3014 4.3 13.4 1.0 O B:ASN88 4.6 12.3 1.0 CD2 B:LEU89 4.7 9.2 1.0 O B:HOH3112 4.8 30.8 1.0 O B:THR74 4.9 8.3 1.0 C B:ASN88 4.9 10.7 1.0 CA B:ASN88 4.9 9.5 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