Atomistry » Chlorine » PDB 3zot-3zx2 » 3zps
Atomistry »
  Chlorine »
    PDB 3zot-3zx2 »
      3zps »

Chlorine in PDB 3zps: Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors

Enzymatic activity of Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors

All present enzymatic activity of Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors:
3.4.23.16;

Protein crystallography data

The structure of Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors, PDB code: 3zps was solved by A.Joshi, J.B.Veron, J.Unge, A.Rosenquist, H.Wallberg, B.Samuelsson, A.Hallberg, M.Larhed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.92 / 1.55
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 57.840, 85.940, 46.280, 90.00, 90.00, 90.00
R / Rfree (%) 18.699 / 21.029

Other elements in 3zps:

The structure of Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors also contains other interesting chemical elements:

Bromine (Br) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors (pdb code 3zps). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors, PDB code: 3zps:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 3zps

Go back to Chlorine Binding Sites List in 3zps
Chlorine binding site 1 out of 3 in the Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1100

b:14.8
occ:1.00
 O A:HOH2045 3.0 25.3 1.0
N A:THR74 3.2 8.8 1.0
ND2 A:ASN88 3.3 11.3 1.0
OG1 A:THR74 3.7 13.3 1.0
CA A:GLY73 3.8 10.5 1.0
CB A:ASN88 3.8 8.6 1.0
CB A:THR74 3.8 9.3 1.0
C A:GLY73 4.0 10.1 1.0
CG A:ASN88 4.0 9.3 1.0
CA A:THR74 4.1 8.4 1.0
O A:HOH2107 4.2 17.6 1.0
O A:ASN88 4.6 7.9 1.0
CA A:ASN88 4.8 7.3 1.0
O A:THR74 4.8 9.6 1.0
O A:HOH2074 4.9 31.8 1.0
C A:ASN88 4.9 8.1 1.0

Chlorine binding site 2 out of 3 in 3zps

Go back to Chlorine Binding Sites List in 3zps
Chlorine binding site 2 out of 3 in the Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1200

b:14.6
occ:1.00
 NE1 B:TRP106 3.2 8.9 1.0
O A:HOH2133 3.3 11.2 1.0
CZ2 B:TRP106 3.8 7.5 1.0
CE2 B:TRP106 3.9 6.4 1.0
CG2 B:THR104 4.4 14.0 1.0
CD1 B:TRP106 4.4 8.9 1.0
O A:HOH2138 4.9 34.1 1.0
CB B:THR104 5.0 9.7 1.0
O B:HOH2042 5.0 30.5 1.0

Chlorine binding site 3 out of 3 in 3zps

Go back to Chlorine Binding Sites List in 3zps
Chlorine binding site 3 out of 3 in the Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1201

b:14.5
occ:1.00
 O B:HOH2113 2.9 12.8 1.0
N B:THR174 3.2 5.7 1.0
ND2 B:ASN188 3.2 6.1 1.0
OG1 B:THR174 3.7 7.8 1.0
CA B:GLY173 3.8 6.2 1.0
CB B:THR174 3.8 5.2 1.0
CB B:ASN188 3.8 4.7 1.0
C B:GLY173 4.0 5.0 1.0
O B:HOH2105 4.0 14.4 1.0
CG B:ASN188 4.0 5.5 1.0
CA B:THR174 4.0 5.4 1.0
NE2 B:GLN192 4.3 7.3 1.0
O B:HOH2106 4.3 29.1 1.0
O B:ASN188 4.5 7.7 1.0
CD2 B:LEU189 4.6 8.2 1.0
O B:THR174 4.7 6.5 1.0
C B:ASN188 4.8 5.1 1.0
CA B:ASN188 4.8 5.3 1.0
C B:THR174 4.9 6.0 1.0

Reference:

A.Joshi, J.B.Veron, J.Unge, A.Rosenquist, H.Wallberg, B.Samuelsson, A.Hallberg, M.Larhed. Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors. J.Med.Chem. V. 56 8999 2013.
ISSN: ISSN 0022-2623
PubMed: 24160253
DOI: 10.1021/JM400811D
Page generated: Fri Jul 11 12:27:41 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy