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Chlorine in PDB 2aoc: Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Substrate Analog P2-Nc

Enzymatic activity of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Substrate Analog P2-Nc

All present enzymatic activity of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Substrate Analog P2-Nc:
3.4.23.16;

Protein crystallography data

The structure of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Substrate Analog P2-Nc, PDB code: 2aoc was solved by Y.Tie, P.I.Boross, Y.F.Wang, L.Gaddis, F.Liu, X.Chen, J.Tozser, R.W.Harrison, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.30
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 57.802, 85.589, 46.461, 90.00, 90.00, 90.00
R / Rfree (%) 12.3 / 16.6

Other elements in 2aoc:

The structure of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Substrate Analog P2-Nc also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Substrate Analog P2-Nc (pdb code 2aoc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Substrate Analog P2-Nc, PDB code: 2aoc:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 2aoc

Go back to Chlorine Binding Sites List in 2aoc
Chlorine binding site 1 out of 3 in the Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Substrate Analog P2-Nc


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Substrate Analog P2-Nc within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:15.2
occ:0.75
 O A:HOH1132 2.9 33.2 1.0
N A:THR74 3.2 8.5 1.0
ND2 A:ASN88 3.2 9.8 1.0
OG1 A:THR74 3.7 12.0 1.0
CA A:GLY73 3.7 9.5 1.0
CB A:THR74 3.8 9.6 1.0
CB A:ASN88 3.8 8.5 1.0
C A:GLY73 4.0 8.6 1.0
CG A:ASN88 4.0 9.2 1.0
CA A:THR74 4.1 8.7 1.0
O A:HOH1165 4.3 39.1 1.0
O A:HOH1045 4.3 16.8 1.0
O A:HOH1110 4.4 31.6 1.0
O A:ASN88 4.6 9.2 1.0
O A:THR74 4.7 9.3 1.0
CA A:ASN88 4.8 7.7 1.0
C A:THR74 4.9 8.2 1.0
C A:ASN88 5.0 7.1 1.0

Chlorine binding site 2 out of 3 in 2aoc

Go back to Chlorine Binding Sites List in 2aoc
Chlorine binding site 2 out of 3 in the Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Substrate Analog P2-Nc


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Substrate Analog P2-Nc within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:11.3
occ:1.00
 O B:HOH1061 3.2 21.1 1.0
O A:HOH1005 3.3 9.9 1.0
NE1 B:TRP106 3.3 8.7 1.0
CZ2 B:TRP106 3.9 8.3 1.0
CE2 B:TRP106 3.9 8.3 1.0
CG2 B:THR104 4.2 14.0 1.0
CD1 B:TRP106 4.5 8.7 1.0
CB B:THR104 4.8 9.8 1.0
O B:HOH1144 4.8 20.0 0.5

Chlorine binding site 3 out of 3 in 2aoc

Go back to Chlorine Binding Sites List in 2aoc
Chlorine binding site 3 out of 3 in the Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Substrate Analog P2-Nc


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Substrate Analog P2-Nc within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:10.9
occ:0.75
 O B:HOH1013 2.9 11.8 1.0
N B:THR174 3.1 7.0 1.0
ND2 B:ASN188 3.2 8.0 1.0
OG1 B:THR174 3.7 11.1 1.0
CA B:GLY173 3.7 6.6 1.0
CB B:THR174 3.8 8.0 1.0
CB B:ASN188 3.9 7.8 1.0
C B:GLY173 3.9 6.8 1.0
CG B:ASN188 4.0 8.0 1.0
CA B:THR174 4.0 7.7 1.0
O B:HOH1011 4.2 11.0 1.0
NE2 B:GLN192 4.3 8.6 1.0
O B:ASN188 4.5 9.6 1.0
CD2 B:LEU189 4.5 12.3 1.0
O B:THR174 4.7 7.7 1.0
O B:HOH1052 4.7 21.7 1.0
C B:ASN188 4.8 7.1 1.0
CA B:ASN188 4.8 7.1 1.0
C B:THR174 4.9 7.0 1.0

Reference:

Y.Tie, P.I.Boross, Y.F.Wang, L.Gaddis, F.Liu, X.Chen, J.Tozser, R.W.Harrison, I.T.Weber. Molecular Basis For Substrate Recognition and Drug Resistance From 1.1 to 1.6 Angstroms Resolution Crystal Structures of Hiv-1 Protease Mutants with Substrate Analogs. Febs J. V. 272 5265 2005.
ISSN: ISSN 1742-464X
PubMed: 16218957
DOI: 10.1111/J.1742-4658.2005.04923.X
Page generated: Thu Jul 10 21:11:13 2025

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