Atomistry » Chlorine » PDB 3nbu-3nnw » 3ndu
Atomistry »
  Chlorine »
    PDB 3nbu-3nnw »
      3ndu »

Chlorine in PDB 3ndu: Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure

Enzymatic activity of Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure

All present enzymatic activity of Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure:
3.4.23.16;

Protein crystallography data

The structure of Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure, PDB code: 3ndu was solved by S.Geremia, F.M.Olajuyigbe, N.Demitri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.25
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.190, 62.705, 59.296, 90.00, 98.32, 90.00
R / Rfree (%) 13.6 / 19.4

Other elements in 3ndu:

The structure of Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure also contains other interesting chemical elements:

Sodium (Na) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure (pdb code 3ndu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure, PDB code: 3ndu:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 3ndu

Go back to Chlorine Binding Sites List in 3ndu
Chlorine binding site 1 out of 7 in the Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1010

b:72.1
occ:1.00
 NZ A:LYS15 4.1 28.8 0.5
O A:HOH569 4.8 29.1 0.5

Chlorine binding site 2 out of 7 in 3ndu

Go back to Chlorine Binding Sites List in 3ndu
Chlorine binding site 2 out of 7 in the Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1021

b:61.5
occ:0.50
 CL A:CL1021 0.0 61.5 0.5
CL A:CL1021 2.2 70.5 0.5
OE1 A:GLN59 2.7 29.4 1.0
NZ A:LYS46 3.4 41.1 1.0
CD A:GLN59 3.5 18.6 1.0
NE2 A:GLN59 3.5 24.6 1.0
NZ A:LYS44 3.8 46.2 1.0
CD A:LYS46 3.9 29.5 1.0
CE A:LYS44 4.0 36.8 1.0
CE A:LYS46 4.1 33.7 1.0
CG A:LYS46 4.5 26.2 1.0
CG A:GLN59 4.9 16.5 1.0

Chlorine binding site 3 out of 7 in 3ndu

Go back to Chlorine Binding Sites List in 3ndu
Chlorine binding site 3 out of 7 in the Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1021

b:70.5
occ:0.50
 CL A:CL1021 0.0 70.5 0.5
CL A:CL1021 2.2 61.5 0.5
NZ A:LYS44 3.2 46.2 1.0
NE2 A:GLN59 3.7 24.6 1.0
CE A:LYS44 4.0 36.8 1.0
OE1 A:GLN59 4.2 29.4 1.0
CD A:GLN59 4.4 18.6 1.0

Chlorine binding site 4 out of 7 in 3ndu

Go back to Chlorine Binding Sites List in 3ndu
Chlorine binding site 4 out of 7 in the Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1003

b:51.4
occ:1.00
 N B:SER38 3.2 23.3 1.0
OG B:SER38 3.6 37.8 1.0
CA B:MET37 3.8 21.6 1.0
C B:MET37 4.0 23.2 1.0
CB B:SER38 4.0 29.7 1.0
CB B:MET37 4.1 19.5 1.0
CA B:SER38 4.2 26.3 1.0
O B:SER38 4.8 30.5 1.0

Chlorine binding site 5 out of 7 in 3ndu

Go back to Chlorine Binding Sites List in 3ndu
Chlorine binding site 5 out of 7 in the Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1005

b:64.9
occ:1.00
 N B:GLY41 3.9 38.7 1.0
CA B:PRO40 4.0 28.3 1.0
CB B:PRO40 4.0 32.2 1.0
C B:PRO40 4.5 34.5 1.0
CA B:GLY41 4.9 42.8 1.0

Chlorine binding site 6 out of 7 in 3ndu

Go back to Chlorine Binding Sites List in 3ndu
Chlorine binding site 6 out of 7 in the Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1004

b:69.6
occ:1.00
 O A:HOH162 3.4 31.6 1.0
OE1 C:GLN2 4.2 54.2 1.0
O C:HOH304 4.4 31.4 1.0
CG2 D:THR96 4.6 31.7 1.0
O D:HOH130 4.9 38.0 1.0
O C:ACT1008 4.9 56.6 1.0
CD C:GLN2 4.9 51.0 1.0
NE2 C:GLN2 4.9 40.3 1.0

Chlorine binding site 7 out of 7 in 3ndu

Go back to Chlorine Binding Sites List in 3ndu
Chlorine binding site 7 out of 7 in the Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Hiv-1 Protease Saquinavir:Ritonavir 1:5 Complex Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1006

b:77.1
occ:1.00
 NZ C:LYS55 3.2 59.9 1.0
CE C:LYS55 3.5 45.5 1.0
CE C:MET46 4.3 50.1 0.5
CE C:MET46 4.8 50.3 0.5
SD C:MET46 4.9 47.6 0.5
CD C:LYS55 4.9 42.4 1.0

Reference:

F.M.Olajuyigbe, N.Demitri, S.Geremia. Investigation of 2-Fold Disorder of Inhibitors and Relative Potency By Crystallizations of Hiv-1 Protease in Ritonavir and Saquinavir Mixtures Cryst.Growth Des. V. 11 4378 2011.
ISSN: ISSN 1528-7483
DOI: 10.1021/CG200514Z
Page generated: Fri Jul 11 08:19:26 2025

Last articles

Mn in 4Q3T
Mn in 4Q3S
Mn in 4Q3Q
Mn in 4Q3R
Mn in 4Q3P
Mn in 4PXE
Mn in 4PTH
Mn in 4Q0B
Mn in 4PXC
Mn in 4PXD
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy