Chlorine in PDB 5aha: 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: 5aha 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)	48.29 / 1.35
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.376, 85.958, 46.436, 90.00, 90.00, 90.00
R / Rfree (%)	20.888 / 22.494

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 5aha). 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: 5aha:
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:17.3 occ:1.00 O A:HOH2046 3.1 29.4 1.0 N A:THR74 3.2 11.3 1.0 ND2 A:ASN88 3.3 13.9 1.0 OG1 A:THR74 3.6 17.7 1.0 CB A:THR74 3.7 13.9 1.0 CA A:GLY73 3.8 12.5 1.0 CB A:ASN88 3.8 9.1 1.0 C A:GLY73 4.0 11.4 1.0 CA A:THR74 4.0 10.1 1.0 CG A:ASN88 4.0 11.1 1.0 O A:HOH2106 4.2 19.5 1.0 O A:HOH2107 4.4 26.1 1.0 O A:HOH2074 4.6 32.1 1.0 O A:ASN88 4.7 8.0 1.0 CA A:ASN88 4.9 6.0 1.0 O A:THR74 4.9 10.7 1.0 C A:ASN88 5.0 7.9 1.0 C A:THR74 5.0 10.0 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:11.3 occ:1.00 NE1 B:TRP106 3.3 5.8 1.0 O A:HOH2133 3.3 7.8 1.0 CZ2 B:TRP106 3.9 6.0 1.0 CE2 B:TRP106 3.9 5.9 1.0 CG2 B:THR104 4.4 11.8 1.0 CD1 B:TRP106 4.5 7.3 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:13.8 occ:1.00 O B:HOH2111 2.9 15.1 1.0 N B:THR174 3.2 5.0 1.0 ND2 B:ASN188 3.2 7.3 1.0 CA B:GLY173 3.8 7.1 1.0 OG1 B:THR174 3.8 8.6 1.0 CB B:ASN188 3.8 5.8 1.0 CB B:THR174 3.8 6.7 1.0 C B:GLY173 4.0 4.9 1.0 CG B:ASN188 4.0 6.1 1.0 O B:HOH2101 4.1 12.6 1.0 CA B:THR174 4.1 6.0 1.0 NE2 B:GLN192 4.2 8.4 1.0 O B:ASN188 4.4 8.0 1.0 CD2 B:LEU189 4.6 9.1 1.0 O B:THR174 4.7 6.8 1.0 C B:ASN188 4.7 5.5 1.0 CA B:ASN188 4.8 4.5 1.0 O B:HOH2102 4.8 49.2 1.0 C B:THR174 4.9 6.3 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