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Chlorine in PDB 2hs1: Ultra-High Resolution X-Ray Crystal Structure of Hiv-1 Protease V32I Mutant with TMC114 (Darunavir) Inhibitor

Enzymatic activity of Ultra-High Resolution X-Ray Crystal Structure of Hiv-1 Protease V32I Mutant with TMC114 (Darunavir) Inhibitor

All present enzymatic activity of Ultra-High Resolution X-Ray Crystal Structure of Hiv-1 Protease V32I Mutant with TMC114 (Darunavir) Inhibitor:
3.4.23.16;

Protein crystallography data

The structure of Ultra-High Resolution X-Ray Crystal Structure of Hiv-1 Protease V32I Mutant with TMC114 (Darunavir) Inhibitor, PDB code: 2hs1 was solved by I.T.Weber, A.Y.Kovalevsky, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 0.84
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 28.700, 65.923, 92.534, 90.00, 90.00, 90.00
R / Rfree (%) 12.4 / 14.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Ultra-High Resolution X-Ray Crystal Structure of Hiv-1 Protease V32I Mutant with TMC114 (Darunavir) Inhibitor (pdb code 2hs1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Ultra-High Resolution X-Ray Crystal Structure of Hiv-1 Protease V32I Mutant with TMC114 (Darunavir) Inhibitor, PDB code: 2hs1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 2hs1

Go back to Chlorine Binding Sites List in 2hs1
Chlorine binding site 1 out of 3 in the Ultra-High Resolution X-Ray Crystal Structure of Hiv-1 Protease V32I Mutant with TMC114 (Darunavir) Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ultra-High Resolution X-Ray Crystal Structure of Hiv-1 Protease V32I Mutant with TMC114 (Darunavir) Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:12.6
occ:1.00
 O A:HOH1253 3.1 49.8 1.0
N A:THR12 3.1 5.7 0.6
O A:HOH1137 3.2 26.4 1.0
N A:THR12 3.4 5.9 0.4
CA A:VAL11 3.6 5.9 1.0
OG1 A:THR12 3.7 8.2 0.6
CB A:VAL11 3.7 7.9 1.0
OG1 A:THR12 3.9 8.3 0.4
CB A:THR12 3.9 6.4 0.6
C A:VAL11 4.0 5.8 1.0
CG1 A:VAL11 4.1 9.3 1.0
CA A:THR12 4.1 5.5 0.6
CB A:ALA67 4.1 12.4 1.0
CA A:ALA67 4.1 11.9 1.0
CG2 A:THR12 4.2 8.7 0.4
CB A:THR12 4.4 7.0 0.4
CA A:THR12 4.5 6.0 0.4
O A:THR12 4.6 7.3 0.6
O A:HOH1178 4.6 22.6 1.0
O A:LEU10 4.8 7.2 1.0
C A:THR12 4.9 6.1 0.6
N A:ALA67 5.0 9.5 1.0
N A:VAL11 5.0 5.3 1.0

Chlorine binding site 2 out of 3 in 2hs1

Go back to Chlorine Binding Sites List in 2hs1
Chlorine binding site 2 out of 3 in the Ultra-High Resolution X-Ray Crystal Structure of Hiv-1 Protease V32I Mutant with TMC114 (Darunavir) Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ultra-High Resolution X-Ray Crystal Structure of Hiv-1 Protease V32I Mutant with TMC114 (Darunavir) Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:12.1
occ:1.00
 O A:HOH1130 3.1 22.4 1.0
NZ A:LYS7 3.1 14.0 0.4
NZ A:LYS7 3.3 14.8 0.6
O A:HOH1160 3.6 39.0 1.0
CE A:LYS7 3.8 8.1 0.4
CD A:LYS7 3.9 6.3 0.6
CE A:LYS7 4.0 10.8 0.6
CD A:LYS7 4.1 9.2 0.4
CG A:LYS7 4.9 5.8 1.0

Chlorine binding site 3 out of 3 in 2hs1

Go back to Chlorine Binding Sites List in 2hs1
Chlorine binding site 3 out of 3 in the Ultra-High Resolution X-Ray Crystal Structure of Hiv-1 Protease V32I Mutant with TMC114 (Darunavir) Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ultra-High Resolution X-Ray Crystal Structure of Hiv-1 Protease V32I Mutant with TMC114 (Darunavir) Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:12.4
occ:1.00
 O A:HOH1093 3.3 17.9 1.0
N A:GLY40 3.4 13.7 1.0
C A:LEU38 3.6 14.0 1.0
CA A:LEU38 3.6 14.1 1.0
N A:PRO39 3.7 13.8 1.0
CA A:GLY40 3.9 14.1 1.0
CD A:PRO39 4.0 14.9 1.0
O A:LEU38 4.0 18.3 1.0
CB A:LEU38 4.1 16.3 1.0
C A:PRO39 4.4 13.5 1.0
CD2 A:LEU38 4.5 23.6 1.0
CA A:PRO39 4.7 13.8 1.0
C A:GLY40 4.8 14.2 1.0
N A:LEU38 4.8 14.2 1.0
O A:GLY40 4.8 14.9 1.0
CG A:LEU38 4.9 17.9 1.0
O A:HOH1106 4.9 23.7 1.0

Reference:

A.Y.Kovalevsky, F.Liu, S.Leshchenko, A.K.Ghosh, J.M.Louis, R.W.Harrison, I.T.Weber. Ultra-High Resolution Crystal Structure of Hiv-1 Protease Mutant Reveals Two Binding Sites For Clinical Inhibitor TMC114. J.Mol.Biol. V. 363 161 2006.
ISSN: ISSN 0022-2836
PubMed: 16962136
DOI: 10.1016/J.JMB.2006.08.007
Page generated: Sat Jul 20 07:55:30 2024

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