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Chlorine in PDB 3zpu: 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: 3zpu 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) 27.74 / 1.80
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.330, 86.120, 46.290, 90.00, 90.00, 90.00
R / Rfree (%) 18.12 / 22.371

Other elements in 3zpu:

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 3zpu). 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: 3zpu:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 3zpu

Go back to Chlorine Binding Sites List in 3zpu
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:13.8
occ:1.00
 O A:HOH2046 2.9 23.7 1.0
N A:THR74 3.2 8.1 1.0
ND2 A:ASN88 3.2 10.3 1.0
OG1 A:THR74 3.7 11.6 1.0
CB A:ASN88 3.7 9.3 1.0
CA A:GLY73 3.8 10.6 1.0
CB A:THR74 3.8 8.8 1.0
CG A:ASN88 3.9 9.6 1.0
C A:GLY73 4.0 8.7 1.0
CA A:THR74 4.1 8.4 1.0
O A:HOH2107 4.1 15.1 1.0
O A:ASN88 4.6 10.6 1.0
O A:THR74 4.8 8.7 1.0
CA A:ASN88 4.8 7.9 1.0
C A:ASN88 4.9 7.9 1.0
O A:HOH2075 4.9 27.1 1.0
C A:THR74 5.0 8.0 1.0

Chlorine binding site 2 out of 3 in 3zpu

Go back to Chlorine Binding Sites List in 3zpu
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:16.6
occ:1.00
 NE1 B:TRP106 3.2 9.0 1.0
O A:HOH2134 3.3 10.5 1.0
CZ2 B:TRP106 3.8 8.1 1.0
CE2 B:TRP106 3.9 5.7 1.0
CD1 B:TRP106 4.4 7.6 1.0
CG2 B:THR104 4.4 14.0 1.0
O A:HOH2139 4.9 27.9 1.0
CB B:THR104 5.0 10.9 1.0

Chlorine binding site 3 out of 3 in 3zpu

Go back to Chlorine Binding Sites List in 3zpu
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:16.3
occ:1.00
 O B:HOH2111 2.9 16.2 1.0
N B:THR174 3.1 4.1 1.0
ND2 B:ASN188 3.2 5.6 1.0
OG1 B:THR174 3.6 9.5 1.0
CB B:THR174 3.6 6.1 1.0
CA B:GLY173 3.7 6.0 1.0
CB B:ASN188 3.8 6.2 1.0
C B:GLY173 3.9 4.8 1.0
CG B:ASN188 4.0 7.7 1.0
CA B:THR174 4.0 6.6 1.0
O B:HOH2103 4.0 17.0 1.0
NE2 B:GLN192 4.3 7.0 1.0
O B:ASN188 4.4 7.5 1.0
O B:HOH2104 4.5 28.1 1.0
CD2 B:LEU189 4.6 7.0 1.0
O B:THR174 4.6 5.9 1.0
C B:ASN188 4.7 5.7 1.0
CA B:ASN188 4.7 6.1 1.0
C B:THR174 4.8 6.2 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: Sun Jul 21 08:25:08 2024

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