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Chlorine in PDB 5agz: Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II)

Enzymatic activity of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II)

All present enzymatic activity of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II):
3.4.23.16;

Protein crystallography data

The structure of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II), PDB code: 5agz was solved by K.Hohlfeld, J.K.Wegner, B.Kesteleyn, B.Linclau, J.Unge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.31 / 1.20
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.408, 85.958, 46.436, 90.00, 90.00, 90.00
R / Rfree (%) 20.303 / 22.093

Other elements in 5agz:

The structure of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II) also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II) (pdb code 5agz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II), PDB code: 5agz:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5agz

Go back to Chlorine Binding Sites List in 5agz
Chlorine binding site 1 out of 3 in the Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1100

b:15.9
occ:1.00
 OD1 A:ASN88 1.7 9.7 0.3
CG A:ASN88 2.5 8.5 0.3
ND2 A:ASN88 2.7 7.8 0.3
N A:THR74 3.2 10.8 1.0
O A:HOH2132 3.2 28.8 1.0
ND2 A:ASN88 3.3 7.5 0.7
OG1 A:THR74 3.7 15.0 1.0
CB A:THR74 3.7 11.4 1.0
CB A:ASN88 3.8 8.6 0.7
CA A:GLY73 3.8 11.7 1.0
CB A:ASN88 3.9 6.9 0.3
C A:GLY73 4.0 10.8 1.0
CG A:ASN88 4.1 6.6 0.7
CA A:THR74 4.1 10.1 1.0
O A:HOH2103 4.2 17.9 1.0
O A:ASN88 4.6 8.5 1.0
O A:HOH2104 4.7 28.6 1.0
O A:HOH2070 4.8 30.3 1.0
CA A:ASN88 4.8 7.0 0.3
O A:THR74 4.9 10.3 1.0
CA A:ASN88 4.9 6.8 0.7
C A:ASN88 5.0 7.0 1.0

Chlorine binding site 2 out of 3 in 5agz

Go back to Chlorine Binding Sites List in 5agz
Chlorine binding site 2 out of 3 in the Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1200

b:12.3
occ:1.00
 O A:HOH2133 3.3 9.5 1.0
NE1 B:TRP106 3.3 7.8 1.0
CZ2 B:TRP106 3.9 7.7 1.0
CE2 B:TRP106 3.9 7.1 1.0
CG2 B:THR104 4.4 14.1 1.0
CD1 B:TRP106 4.5 8.4 1.0

Chlorine binding site 3 out of 3 in 5agz

Go back to Chlorine Binding Sites List in 5agz
Chlorine binding site 3 out of 3 in the Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1201

b:14.7
occ:1.00
 O B:HOH2109 2.9 14.4 1.0
N B:THR174 3.2 6.7 1.0
ND2 B:ASN188 3.2 7.3 1.0
CA B:GLY173 3.8 8.2 1.0
OG1 B:THR174 3.8 10.6 1.0
CB B:THR174 3.8 7.6 1.0
CB B:ASN188 3.9 6.8 1.0
C B:GLY173 4.0 6.4 1.0
CG B:ASN188 4.1 6.4 1.0
CA B:THR174 4.1 7.0 1.0
O B:HOH2101 4.1 13.0 1.0
NE2 B:GLN192 4.3 12.4 1.0
O B:ASN188 4.5 8.2 1.0
CD2 B:LEU189 4.6 10.0 1.0
O B:THR174 4.7 7.6 1.0
C B:ASN188 4.8 6.9 1.0
CA B:ASN188 4.8 6.1 1.0
C B:THR174 5.0 5.8 1.0

Reference:

K.Hohlfeld, J.Wegner, B.Kesteleyn, B.Linclau, J.Unge. Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II). J.Med.Chem. V. 58 4029 2015.
ISSN: ISSN 0022-2623
PubMed: 25897791
DOI: 10.1021/ACS.JMEDCHEM.5B00358
Page generated: Fri Jul 26 05:14:39 2024

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