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Chlorine in PDB 1zbg: Crystal Structure of A Complex of Mutant Hiv-1 Protease (A71V, V82T, I84V) with A Hydroxyethylamine Peptidomimetic Inhibitor Boc-Phe- Psi[R-Ch(Oh)CH2NH]-Phe-Glu-Phe-NH2

Enzymatic activity of Crystal Structure of A Complex of Mutant Hiv-1 Protease (A71V, V82T, I84V) with A Hydroxyethylamine Peptidomimetic Inhibitor Boc-Phe- Psi[R-Ch(Oh)CH2NH]-Phe-Glu-Phe-NH2

All present enzymatic activity of Crystal Structure of A Complex of Mutant Hiv-1 Protease (A71V, V82T, I84V) with A Hydroxyethylamine Peptidomimetic Inhibitor Boc-Phe- Psi[R-Ch(Oh)CH2NH]-Phe-Glu-Phe-NH2:
3.4.23.16;

Protein crystallography data

The structure of Crystal Structure of A Complex of Mutant Hiv-1 Protease (A71V, V82T, I84V) with A Hydroxyethylamine Peptidomimetic Inhibitor Boc-Phe- Psi[R-Ch(Oh)CH2NH]-Phe-Glu-Phe-NH2, PDB code: 1zbg was solved by J.Duskova, T.Skalova, J.Dohnalek, H.Petrokova, J.Hasek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 2.00
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 56.409, 87.419, 94.900, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 23.7

Other elements in 1zbg:

The structure of Crystal Structure of A Complex of Mutant Hiv-1 Protease (A71V, V82T, I84V) with A Hydroxyethylamine Peptidomimetic Inhibitor Boc-Phe- Psi[R-Ch(Oh)CH2NH]-Phe-Glu-Phe-NH2 also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of A Complex of Mutant Hiv-1 Protease (A71V, V82T, I84V) with A Hydroxyethylamine Peptidomimetic Inhibitor Boc-Phe- Psi[R-Ch(Oh)CH2NH]-Phe-Glu-Phe-NH2 (pdb code 1zbg). 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 of A Complex of Mutant Hiv-1 Protease (A71V, V82T, I84V) with A Hydroxyethylamine Peptidomimetic Inhibitor Boc-Phe- Psi[R-Ch(Oh)CH2NH]-Phe-Glu-Phe-NH2, PDB code: 1zbg:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 1zbg

Go back to Chlorine Binding Sites List in 1zbg
Chlorine binding site 1 out of 3 in the Crystal Structure of A Complex of Mutant Hiv-1 Protease (A71V, V82T, I84V) with A Hydroxyethylamine Peptidomimetic Inhibitor Boc-Phe- Psi[R-Ch(Oh)CH2NH]-Phe-Glu-Phe-NH2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of A Complex of Mutant Hiv-1 Protease (A71V, V82T, I84V) with A Hydroxyethylamine Peptidomimetic Inhibitor Boc-Phe- Psi[R-Ch(Oh)CH2NH]-Phe-Glu-Phe-NH2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl211

b:36.0
occ:1.00
 O A:HOH363 2.8 38.9 1.0
N A:THR74 3.1 25.4 1.0
ND2 A:ASN88 3.1 21.6 1.0
O A:HOH438 3.4 52.5 1.0
CA A:GLY73 3.6 27.0 1.0
C A:GLY73 3.8 25.5 1.0
CB A:THR74 3.8 25.8 1.0
CB A:ASN88 3.9 21.6 1.0
CG A:ASN88 4.0 20.5 1.0
CA A:THR74 4.0 24.2 1.0
OG1 A:THR74 4.0 25.4 1.0
O A:HOH449 4.4 48.2 1.0
O A:THR74 4.4 23.1 1.0
O A:ASN88 4.5 24.0 1.0
O A:HOH318 4.6 29.9 1.0
NE2 A:GLN92 4.6 28.3 1.0
CD2 A:LEU89 4.7 22.6 1.0
C A:THR74 4.7 24.1 1.0
C A:ASN88 4.8 22.4 1.0
CA A:ASN88 4.8 22.6 1.0
O A:ILE72 4.9 29.7 1.0
N A:GLY73 4.9 28.4 1.0

Chlorine binding site 2 out of 3 in 1zbg

Go back to Chlorine Binding Sites List in 1zbg
Chlorine binding site 2 out of 3 in the Crystal Structure of A Complex of Mutant Hiv-1 Protease (A71V, V82T, I84V) with A Hydroxyethylamine Peptidomimetic Inhibitor Boc-Phe- Psi[R-Ch(Oh)CH2NH]-Phe-Glu-Phe-NH2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of A Complex of Mutant Hiv-1 Protease (A71V, V82T, I84V) with A Hydroxyethylamine Peptidomimetic Inhibitor Boc-Phe- Psi[R-Ch(Oh)CH2NH]-Phe-Glu-Phe-NH2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl213

b:32.8
occ:1.00
 NE1 A:TRP6 3.2 20.2 1.0
O B:HOH303 3.3 20.6 1.0
CE2 A:TRP6 4.0 19.1 1.0
CZ2 A:TRP6 4.1 19.1 1.0
O B:HOH349 4.2 46.5 1.0
CD1 A:TRP6 4.3 22.1 1.0
CG2 A:THR4 4.4 26.1 1.0
CB A:THR4 4.9 25.1 1.0

Chlorine binding site 3 out of 3 in 1zbg

Go back to Chlorine Binding Sites List in 1zbg
Chlorine binding site 3 out of 3 in the Crystal Structure of A Complex of Mutant Hiv-1 Protease (A71V, V82T, I84V) with A Hydroxyethylamine Peptidomimetic Inhibitor Boc-Phe- Psi[R-Ch(Oh)CH2NH]-Phe-Glu-Phe-NH2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of A Complex of Mutant Hiv-1 Protease (A71V, V82T, I84V) with A Hydroxyethylamine Peptidomimetic Inhibitor Boc-Phe- Psi[R-Ch(Oh)CH2NH]-Phe-Glu-Phe-NH2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl212

b:32.5
occ:1.00
 O B:HOH321 3.2 31.2 1.0
ND2 B:ASN188 3.3 20.5 1.0
N B:THR174 3.3 30.2 1.0
OG1 B:THR174 3.7 31.1 1.0
CA B:GLY173 3.8 29.9 1.0
CB B:ASN188 3.8 20.7 1.0
CB B:THR174 4.0 30.9 1.0
CG B:ASN188 4.0 22.6 1.0
C B:GLY173 4.1 30.0 1.0
CA B:THR174 4.2 30.4 1.0
O B:HOH334 4.3 45.7 1.0
O B:HOH395 4.7 39.4 1.0
O B:THR174 4.7 30.1 1.0
O B:ASN188 4.8 20.7 1.0
CA B:ASN188 4.9 20.0 1.0
C B:THR174 5.0 30.2 1.0

Reference:

J.Duskova, T.Skalova, J.Dohnalek, H.Petrokova, J.Hasek. Mutational Study of Pseudopeptide Inhibitor Binding to Hiv-1 Protease; Analysis of Four X-Ray Structures To Be Published.
Page generated: Sat Dec 12 08:56:47 2020

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