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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: Sat Dec 12 10:21:53 2020

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