Chlorine in PDB 5ahb: 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;

The structure of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non-Peptidal Hiv-1 Protease Inhibitors (II), PDB code: 5ahb 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)	24.37 / 1.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.490, 85.930, 46.360, 90.00, 90.00, 90.00
R / Rfree (%)	19.654 / 21.993

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

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:21.8 occ:1.00 O A:HOH2043 3.1 37.5 1.0 N A:THR74 3.2 12.9 1.0 ND2 A:ASN88 3.2 17.5 1.0 OG1 A:THR74 3.5 19.5 1.0 CB A:THR74 3.7 12.7 1.0 CB A:ASN88 3.8 10.8 1.0 CA A:GLY73 3.8 14.1 1.0 C A:GLY73 4.0 13.6 1.0 CG A:ASN88 4.0 9.7 1.0 CA A:THR74 4.0 11.4 1.0 O A:HOH2103 4.2 23.9 1.0 O A:HOH2104 4.6 33.2 1.0 O A:ASN88 4.6 10.1 1.0 O A:HOH2071 4.8 33.2 1.0 CA A:ASN88 4.8 7.6 1.0 C A:ASN88 4.9 10.0 1.0 O A:THR74 4.9 11.9 1.0

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:13.7 occ:1.00 NE1 B:TRP106 3.3 9.4 1.0 O A:HOH2133 3.3 9.0 1.0 CZ2 B:TRP106 3.8 8.4 1.0 CE2 B:TRP106 3.9 7.3 1.0 CG2 B:THR104 4.5 11.3 1.0 CD1 B:TRP106 4.5 8.4 1.0

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:16.7 occ:1.00 O B:HOH2111 2.9 16.5 1.0 N B:THR174 3.2 7.0 1.0 ND2 B:ASN188 3.2 7.4 1.0 OG1 B:THR174 3.7 10.3 1.0 CB B:THR174 3.8 6.4 1.0 CA B:GLY173 3.8 9.2 1.0 CB B:ASN188 3.9 6.5 1.0 C B:GLY173 4.0 7.2 1.0 CG B:ASN188 4.0 7.7 1.0 CA B:THR174 4.0 6.2 1.0 O B:HOH2100 4.1 13.8 1.0 NE2 B:GLN192 4.3 11.4 1.0 O B:HOH2101 4.3 38.3 1.0 O B:ASN188 4.4 9.5 1.0 CD2 B:LEU189 4.6 9.0 1.0 C B:ASN188 4.7 7.9 1.0 O B:THR174 4.7 9.8 1.0 CA B:ASN188 4.8 6.3 1.0 C B:THR174 4.9 7.3 1.0

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