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Chlorine in PDB 2ieo: Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Potent Non-Peptide Inhibitor (Uic-94017)

Enzymatic activity of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Potent Non-Peptide Inhibitor (Uic-94017)

All present enzymatic activity of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Potent Non-Peptide Inhibitor (Uic-94017):
3.4.23.16;

Protein crystallography data

The structure of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Potent Non-Peptide Inhibitor (Uic-94017), PDB code: 2ieo was solved by Y.Tie, P.I.Boross, Y.F.Wang, L.Gaddis, D.Manna, A.K.Hussain, S.Leshchenko, A.K.Ghosh, J.M.Louis, 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 / 1.53
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.318, 86.216, 45.850, 90.00, 90.00, 90.00
R / Rfree (%) 12.6 / 19.6

Other elements in 2ieo:

The structure of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Potent Non-Peptide Inhibitor (Uic-94017) 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 Potent Non-Peptide Inhibitor (Uic-94017) (pdb code 2ieo). 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 Potent Non-Peptide Inhibitor (Uic-94017), PDB code: 2ieo:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 2ieo

Go back to Chlorine Binding Sites List in 2ieo
Chlorine binding site 1 out of 3 in the Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Potent Non-Peptide Inhibitor (Uic-94017)


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 Potent Non-Peptide Inhibitor (Uic-94017) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:19.6
occ:1.00
 O A:HOH1164 2.5 33.9 0.5
O A:HOH1277 3.2 44.5 1.0
N A:THR74 3.2 12.4 1.0
ND2 A:ASN88 3.3 13.9 1.0
OG1 A:THR74 3.7 18.1 1.0
CA A:GLY73 3.7 12.0 1.0
CB A:ASN88 3.8 10.0 1.0
CB A:THR74 3.8 15.1 1.0
C A:GLY73 4.0 11.5 1.0
CG A:ASN88 4.0 10.9 1.0
CA A:THR74 4.2 11.9 1.0
O A:HOH1046 4.2 23.5 1.0
O A:ASN88 4.6 12.4 1.0
O A:THR74 4.9 13.2 1.0
CA A:ASN88 4.9 10.5 1.0
OD1 A:ASP30 5.0 20.5 0.5

Chlorine binding site 2 out of 3 in 2ieo

Go back to Chlorine Binding Sites List in 2ieo
Chlorine binding site 2 out of 3 in the Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Potent Non-Peptide Inhibitor (Uic-94017)


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 Potent Non-Peptide Inhibitor (Uic-94017) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:18.0
occ:1.00
 NE1 B:TRP106 3.2 11.8 1.0
O A:HOH1008 3.3 14.0 1.0
CZ2 B:TRP106 3.9 13.1 1.0
CE2 B:TRP106 3.9 11.1 1.0
CG2 B:THR104 4.3 19.6 1.0
CD1 B:TRP106 4.4 11.6 1.0
O B:HOH1057 4.8 25.5 0.5
CB B:THR104 4.9 13.9 1.0
O A:HOH1113 5.0 34.9 0.5

Chlorine binding site 3 out of 3 in 2ieo

Go back to Chlorine Binding Sites List in 2ieo
Chlorine binding site 3 out of 3 in the Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Potent Non-Peptide Inhibitor (Uic-94017)


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 Potent Non-Peptide Inhibitor (Uic-94017) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:22.1
occ:1.00
 O B:HOH1013 2.9 20.2 1.0
N B:THR174 3.2 11.6 1.0
ND2 B:ASN188 3.2 13.3 1.0
CA B:GLY173 3.7 12.4 1.0
OG1 B:THR174 3.7 16.0 1.0
CB B:ASN188 3.8 11.4 1.0
CB B:THR174 3.8 12.8 1.0
C B:GLY173 4.0 10.8 1.0
CG B:ASN188 4.0 10.5 1.0
CA B:THR174 4.1 11.5 1.0
O B:HOH1009 4.1 16.9 1.0
NE2 B:GLN192 4.3 15.9 1.0
O B:ASN188 4.4 14.1 1.0
CD2 B:LEU189 4.5 15.2 1.0
O B:HOH1234 4.7 36.5 0.5
O B:THR174 4.7 13.7 1.0
C B:ASN188 4.7 11.9 1.0
CA B:ASN188 4.8 10.6 1.0
O B:HOH1100 4.8 32.4 0.7
C B:THR174 5.0 11.3 1.0

Reference:

Y.Tie, P.I.Boross, Y.F.Wang, L.Gaddis, A.K.Hussain, S.Leshchenko, A.K.Ghosh, J.M.Louis, R.W.Harrison, I.T.Weber. High Resolution Crystal Structures of Hiv-1 Protease with A Potent Non-Peptide Inhibitor (Uic-94017) Active Against Multi-Drug-Resistant Clinical Strains. J.Mol.Biol. V. 338 341 2004.
ISSN: ISSN 0022-2836
PubMed: 15066436
DOI: 10.1016/J.JMB.2004.02.052
Page generated: Sat Jul 20 08:12:03 2024

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