Chlorine in PDB 5jg1: Hiv-1 Wild Type Protease with Grl-031-14A (A Adamantane P1-Ligand with Tetrahydropyrano-Tetrahydrofuran in P2 and Isobutylamine in P1')

The structure of Hiv-1 Wild Type Protease with Grl-031-14A (A Adamantane P1-Ligand with Tetrahydropyrano-Tetrahydrofuran in P2 and Isobutylamine in P1'), PDB code: 5jg1 was solved by Y.-F.Wang, J.Agniswamy, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.16
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.040, 86.406, 45.987, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 19.2

The structure of Hiv-1 Wild Type Protease with Grl-031-14A (A Adamantane P1-Ligand with Tetrahydropyrano-Tetrahydrofuran in P2 and Isobutylamine in P1') also contains other interesting chemical elements:

Sodium

(Na)

3 atoms

The binding sites of Chlorine atom in the Hiv-1 Wild Type Protease with Grl-031-14A (A Adamantane P1-Ligand with Tetrahydropyrano-Tetrahydrofuran in P2 and Isobutylamine in P1') (pdb code 5jg1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hiv-1 Wild Type Protease with Grl-031-14A (A Adamantane P1-Ligand with Tetrahydropyrano-Tetrahydrofuran in P2 and Isobutylamine in P1'), PDB code: 5jg1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Wild Type Protease with Grl-031-14A (A Adamantane P1-Ligand with Tetrahydropyrano-Tetrahydrofuran in P2 and Isobutylamine in P1')


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Wild Type Protease with Grl-031-14A (A Adamantane P1-Ligand with Tetrahydropyrano-Tetrahydrofuran in P2 and Isobutylamine in P1') within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:14.3 occ:1.00 O A:HOH673 2.8 30.9 0.5 N A:THR74 3.2 10.3 1.0 ND2 A:ASN88 3.2 10.3 1.0 CA A:GLY73 3.8 10.4 1.0 CB A:ASN88 3.8 9.6 1.0 CB A:THR74 3.9 11.7 1.0 OG1 A:THR74 3.9 13.5 1.0 C A:GLY73 4.0 9.8 1.0 CG A:ASN88 4.1 9.8 1.0 CA A:THR74 4.2 10.6 1.0 O A:HOH628 4.5 16.2 1.0 O A:THR74 4.7 11.2 1.0 O A:ASN88 4.7 10.2 1.0 CA A:ASN88 4.9 8.7 1.0 C A:THR74 5.0 9.9 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Wild Type Protease with Grl-031-14A (A Adamantane P1-Ligand with Tetrahydropyrano-Tetrahydrofuran in P2 and Isobutylamine in P1')


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Wild Type Protease with Grl-031-14A (A Adamantane P1-Ligand with Tetrahydropyrano-Tetrahydrofuran in P2 and Isobutylamine in P1') within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:15.1 occ:1.00 O B:HOH397 3.2 33.4 1.0 O A:HOH626 3.3 12.5 1.0 NE1 B:TRP6 3.3 11.1 1.0 CZ2 B:TRP6 3.9 10.4 1.0 CE2 B:TRP6 3.9 10.0 1.0 CG2 B:THR4 4.2 14.5 1.0 CD1 B:TRP6 4.5 10.1 1.0 CB B:THR4 4.8 12.5 1.0

A.K.Ghosh, H.L.Osswald, K.Glauninger, J.Agniswamy, Y.F.Wang, H.Hayashi, M.Aoki, I.T.Weber, H.Mitsuya. Probing Lipophilic Adamantyl Group As the P1-Ligand For Hiv-1 Protease Inhibitors: Design, Synthesis, Protein X-Ray Structural Studies, and Biological Evaluation. J.Med.Chem. V. 59 6826 2016.
ISSN: ISSN 0022-2623
PubMed: 27389367
DOI: 10.1021/ACS.JMEDCHEM.6B00639