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Chlorine in PDB 5ah8: 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: 5ah8 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) 21.43 / 1.26
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.450, 85.720, 46.350, 90.00, 90.00, 90.00
R / Rfree (%) 20.569 / 22.105

Other elements in 5ah8:

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) 6 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 5ah8). 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: 5ah8:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5ah8

Go back to Chlorine Binding Sites List in 5ah8
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:16.9
occ:1.00
 O A:HOH2045 3.1 30.1 1.0
N A:THR74 3.2 11.8 1.0
ND2 A:ASN88 3.3 12.7 1.0
OG1 A:THR74 3.7 15.6 1.0
CB A:THR74 3.7 14.2 1.0
CA A:GLY73 3.8 13.4 1.0
CB A:ASN88 3.8 9.9 1.0
C A:GLY73 4.0 11.9 1.0
CG A:ASN88 4.0 10.7 1.0
CA A:THR74 4.1 11.5 1.0
O A:HOH2104 4.2 18.9 1.0
O A:ASN88 4.6 9.5 1.0
O A:HOH2105 4.7 27.4 1.0
CA A:ASN88 4.9 7.0 1.0
O A:HOH2072 4.9 31.5 1.0
O A:THR74 4.9 11.6 1.0
C A:ASN88 4.9 9.1 1.0

Chlorine binding site 2 out of 3 in 5ah8

Go back to Chlorine Binding Sites List in 5ah8
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:13.2
occ:1.00
 NE1 B:TRP106 3.3 7.7 1.0
O A:HOH2133 3.3 10.6 1.0
CZ2 B:TRP106 3.8 8.7 1.0
CE2 B:TRP106 3.9 8.3 1.0
CG2 B:THR104 4.4 14.2 1.0
CD1 B:TRP106 4.5 8.9 1.0
CB B:THR104 5.0 10.1 1.0

Chlorine binding site 3 out of 3 in 5ah8

Go back to Chlorine Binding Sites List in 5ah8
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:15.7
occ:1.00
 O B:HOH2111 2.9 15.1 1.0
N B:THR174 3.2 7.9 1.0
ND2 B:ASN188 3.2 8.8 1.0
OG1 B:THR174 3.8 10.5 1.0
CA B:GLY173 3.8 9.4 1.0
CB B:THR174 3.8 8.4 1.0
CB B:ASN188 3.9 7.9 1.0
C B:GLY173 4.0 7.3 1.0
CG B:ASN188 4.1 8.4 1.0
O B:HOH2102 4.1 12.7 1.0
CA B:THR174 4.1 7.9 1.0
NE2 B:GLN192 4.2 10.0 1.0
O B:ASN188 4.5 9.2 1.0
CD2 B:LEU189 4.7 11.2 1.0
C B:ASN188 4.7 7.8 1.0
O B:THR174 4.8 9.2 1.0
CA B:ASN188 4.8 7.0 1.0
C B:THR174 4.9 7.8 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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