Fluorine in PDB 5agz: 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: 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

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:

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine 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 Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 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 Fluorine with other atoms in the F 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:F1101 b:18.0 occ:0.25 FAI A:QHA1101 0.0 18.0 0.2 CBH A:QHA1101 1.3 13.0 0.2 CAA A:QHA1101 2.5 12.6 0.2 CAT A:QHA1101 2.5 13.6 0.2 O A:GLY48 3.5 11.3 0.7 CA A:GLY48 3.5 14.1 1.0 C A:GLY48 3.6 10.5 0.7 O A:HOH2090 3.6 24.2 1.0 CZ A:PHE53 3.7 11.4 1.0 OBC A:QHA1101 3.8 15.3 0.5 CE2 A:PHE53 3.9 10.5 1.0 N A:GLY48 4.1 11.6 1.0 C A:GLY48 4.2 12.8 0.3 N A:GLY49 4.4 12.0 1.0 CE1 A:PHE53 4.4 10.5 1.0 O A:GLY48 4.9 11.8 0.3 CD2 A:PHE53 4.9 9.2 1.0 CBR A:QHA1101 4.9 9.3 0.5 CB B:PRO181 5.0 12.2 1.0 CAL A:QHA1101 5.0 9.6 0.5

Fluorine binding site 2 out of 2 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 Fluorine with other atoms in the F 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 A:F1101 b:20.1 occ:0.25 FAI A:QHA1101 0.0 20.1 0.2 CBH A:QHA1101 1.4 11.1 0.2 CAT A:QHA1101 2.5 8.2 0.2 CAA A:QHA1101 2.5 21.3 0.2 O A:HOH2155 2.8 24.4 1.0 OBC A:QHA1101 2.9 9.6 0.5 O A:HOH2001 3.1 32.4 1.0 NH2 A:ARG8 3.7 16.6 1.0 CAB A:QHA1101 4.0 17.6 0.5 O A:HOH2154 4.1 27.4 1.0 CBR A:QHA1101 4.2 8.6 0.5 O A:HOH2041 4.5 30.3 1.0 OD2 B:ASP129 4.6 12.8 1.0 CAU A:QHA1101 4.7 7.2 0.5 CZ A:ARG8 4.9 16.0 1.0 OBD A:QHA1101 4.9 9.1 0.5 CBV A:QHA1101 5.0 9.2 0.5

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