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

Enzymatic activity of 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;

Protein crystallography data

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

Chlorine Binding Sites:

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 2r38

Go back to Chlorine Binding Sites List in 2r38
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 2r38

Go back to Chlorine Binding Sites List in 2r38
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

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 Dec 12 09:18:05 2020

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