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Chlorine in PDB 3cyw: Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir

Enzymatic activity of Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir

All present enzymatic activity of Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir:
3.4.23.16;

Protein crystallography data

The structure of Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir, PDB code: 3cyw was solved by F.Liu, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.40
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.160, 86.250, 45.920, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 23.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir (pdb code 3cyw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir, PDB code: 3cyw:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 3cyw

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Chlorine binding site 1 out of 5 in the Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:17.8
occ:1.00
 O A:HOH1106 3.1 35.5 1.0
N A:THR74 3.3 14.3 1.0
OD1 A:ASN88 3.3 15.4 1.0
OG1 A:THR74 3.7 19.1 1.0
CA A:GLY73 3.8 14.3 1.0
CB A:THR74 3.8 18.3 1.0
CB A:ASN88 3.9 11.7 1.0
CG A:ASN88 4.0 11.0 1.0
C A:GLY73 4.0 12.6 1.0
CA A:THR74 4.1 14.3 1.0
O A:HOH1055 4.3 25.9 1.0
O A:HOH1177 4.5 30.3 0.5
O A:ASN88 4.7 13.0 1.0
OD1 A:ASP30 4.7 25.0 0.7
O A:THR74 4.8 16.3 1.0
CA A:ASN88 4.9 11.3 1.0

Chlorine binding site 2 out of 5 in 3cyw

Go back to Chlorine Binding Sites List in 3cyw
Chlorine binding site 2 out of 5 in the Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:25.1
occ:1.00
 O A:ALA95 2.7 16.5 1.0
O A:HOH1001 2.8 13.9 1.0
N B:LEU5 3.0 12.7 1.0
CA B:THR4 3.6 13.9 1.0
CB B:THR4 3.7 14.1 1.0
CB B:LEU5 3.7 11.6 1.0
CA A:THR91 3.7 11.1 1.0
C B:THR4 3.7 13.1 1.0
CA B:LEU5 3.9 10.9 1.0
CG2 A:THR91 3.9 12.8 1.0
C A:ALA95 3.9 13.3 1.0
CG B:LEU5 4.1 12.0 1.0
NE1 B:TRP6 4.2 12.4 1.0
CB A:THR91 4.2 11.6 1.0
CG2 B:THR4 4.3 17.2 1.0
N A:ALA95 4.4 15.2 1.0
CD1 B:LEU5 4.4 13.2 1.0
CG2 A:THR96 4.4 18.4 1.0
C B:LEU5 4.5 9.8 1.0
N A:THR91 4.5 10.7 1.0
CD1 B:TRP6 4.5 12.6 1.0
O A:THR91 4.5 12.3 1.0
O A:LEU90 4.5 12.4 1.0
N B:TRP6 4.6 10.0 1.0
C A:THR91 4.6 10.3 1.0
CE2 B:TRP6 4.6 11.9 1.0
C A:GLY94 4.7 14.7 1.0
CA A:ALA95 4.7 13.8 1.0
C A:LEU90 4.8 10.0 1.0
N A:THR96 4.8 13.2 1.0
OG1 B:THR4 4.9 15.4 1.0
O B:THR4 4.9 15.6 1.0
CA A:THR96 5.0 13.6 1.0
N B:THR4 5.0 14.3 1.0

Chlorine binding site 3 out of 5 in 3cyw

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Chlorine binding site 3 out of 5 in the Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl605

b:29.5
occ:1.00
 OE1 A:GLN92 2.8 12.8 1.0
O A:HOH1059 2.9 26.5 1.0
N A:ILE72 3.2 14.3 1.0
CB A:GLN92 3.5 12.7 1.0
CG A:GLN92 3.5 11.5 1.0
CD A:GLN92 3.6 11.5 1.0
CA A:ALA71 3.6 19.1 1.0
CG2 A:ILE72 3.6 18.9 1.0
O A:ILE72 3.8 13.6 1.0
C A:ALA71 3.9 17.0 1.0
CB A:ALA71 4.0 20.4 1.0
CA A:ILE72 4.2 13.6 1.0
CB A:ILE72 4.4 17.2 1.0
C A:ILE72 4.5 13.7 1.0
O A:LYS70 4.7 24.6 1.0
CA A:GLN92 4.7 12.1 1.0
N A:ALA71 4.8 20.3 1.0
NE2 A:GLN92 4.9 13.6 1.0

Chlorine binding site 4 out of 5 in 3cyw

Go back to Chlorine Binding Sites List in 3cyw
Chlorine binding site 4 out of 5 in the Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:16.9
occ:1.00
 O A:HOH1001 3.2 13.9 1.0
NE1 B:TRP6 3.2 12.4 1.0
CE2 B:TRP6 3.9 11.9 1.0
CZ2 B:TRP6 3.9 12.7 1.0
CG2 B:THR4 4.2 17.2 1.0
CD1 B:TRP6 4.4 12.6 1.0
CB B:THR4 4.8 14.1 1.0

Chlorine binding site 5 out of 5 in 3cyw

Go back to Chlorine Binding Sites List in 3cyw
Chlorine binding site 5 out of 5 in the Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl603

b:18.7
occ:1.00
 O B:HOH1012 3.0 18.5 1.0
OD1 B:ASN88 3.2 14.5 1.0
N B:THR74 3.2 10.9 1.0
CA B:GLY73 3.8 12.4 1.0
OG1 B:THR74 3.8 15.1 1.0
CB B:THR74 3.8 12.6 1.0
CB B:ASN88 3.9 11.9 1.0
CG B:ASN88 4.0 12.2 1.0
C B:GLY73 4.0 10.5 1.0
CA B:THR74 4.1 11.1 1.0
O B:HOH1013 4.1 15.9 1.0
NE2 B:GLN92 4.4 13.9 1.0
O B:ASN88 4.5 13.2 1.0
CD2 B:LEU89 4.7 16.5 1.0
O B:THR74 4.7 12.3 1.0
CA B:ASN88 4.8 11.6 1.0
C B:ASN88 4.9 11.2 1.0
O B:HOH1076 4.9 30.8 1.0
C B:THR74 5.0 11.0 1.0

Reference:

F.Liu, A.Y.Kovalevsky, Y.Tie, A.K.Ghosh, R.W.Harrison, I.T.Weber. Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir. J.Mol.Biol. V. 381 102 2008.
ISSN: ISSN 0022-2836
PubMed: 18597780
DOI: 10.1016/J.JMB.2008.05.062
Page generated: Fri Jul 11 04:16:29 2025

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