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Chlorine in PDB 2r3t: I50V Hiv-1 Protease Mutant in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor

Enzymatic activity of I50V Hiv-1 Protease Mutant in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor

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

Protein crystallography data

The structure of I50V Hiv-1 Protease Mutant in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor, PDB code: 2r3t 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 / 1.80
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 57.159, 85.511, 46.709, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 23.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the I50V Hiv-1 Protease Mutant in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor (pdb code 2r3t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the I50V Hiv-1 Protease Mutant in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor, PDB code: 2r3t:

Chlorine binding site 1 out of 1 in 2r3t

Go back to Chlorine Binding Sites List in 2r3t
Chlorine binding site 1 out of 1 in the I50V 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 I50V 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:33.1
occ:1.00
 O B:HOH3109 2.9 42.4 1.0
ND2 B:ASN88 3.2 24.8 1.0
N B:THR74 3.2 21.7 1.0
O B:HOH3116 3.6 45.7 1.0
CA B:GLY73 3.7 22.4 1.0
CB B:THR74 3.8 24.3 1.0
CB B:ASN88 3.9 23.6 1.0
OG1 B:THR74 3.9 26.8 1.0
C B:GLY73 4.0 24.0 1.0
CG B:ASN88 4.0 20.5 1.0
CA B:THR74 4.1 21.0 1.0
O B:HOH3023 4.4 25.6 1.0
CD2 B:LEU89 4.5 31.4 1.0
O B:THR74 4.6 25.2 1.0
OE1 B:GLN92 4.6 32.4 1.0
O B:ASN88 4.7 24.1 1.0
C B:ASN88 4.8 24.5 1.0
C B:THR74 4.8 22.4 1.0
CA B:ASN88 4.9 26.8 1.0
O B:HOH3070 4.9 35.6 1.0

Reference:

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
Page generated: Sat Jul 20 11:03:37 2024

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