Chlorine in PDB 6dv0: Hiv-1 Wild Type Protease with Grl-02815A, A Thiochroman Heterocycle with (S)-Boc-Amine Functionality As the P2 Ligand

The structure of Hiv-1 Wild Type Protease with Grl-02815A, A Thiochroman Heterocycle with (S)-Boc-Amine Functionality As the P2 Ligand, PDB code: 6dv0 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 / 1.20
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.719, 86.109, 46.193, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 18.6

The structure of Hiv-1 Wild Type Protease with Grl-02815A, A Thiochroman Heterocycle with (S)-Boc-Amine Functionality As the P2 Ligand also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Hiv-1 Wild Type Protease with Grl-02815A, A Thiochroman Heterocycle with (S)-Boc-Amine Functionality As the P2 Ligand (pdb code 6dv0). 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-02815A, A Thiochroman Heterocycle with (S)-Boc-Amine Functionality As the P2 Ligand, PDB code: 6dv0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Wild Type Protease with Grl-02815A, A Thiochroman Heterocycle with (S)-Boc-Amine Functionality As the P2 Ligand


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-02815A, A Thiochroman Heterocycle with (S)-Boc-Amine Functionality As the P2 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:12.6 occ:0.80 O A:HOH682 3.1 31.9 0.5 N A:THR74 3.2 9.9 1.0 ND2 A:ASN88 3.2 9.9 1.0 CA A:GLY73 3.8 10.9 1.0 CB A:ASN88 3.8 9.0 1.0 OG1 A:THR74 3.8 15.0 1.0 CB A:THR74 3.9 12.4 1.0 C A:GLY73 4.0 9.6 1.0 CG A:ASN88 4.0 8.4 1.0 CA A:THR74 4.1 10.0 1.0 O A:HOH632 4.3 18.5 1.0 O A:ASN88 4.7 10.1 1.0 O A:THR74 4.8 10.9 1.0 CA A:ASN88 4.9 7.7 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Wild Type Protease with Grl-02815A, A Thiochroman Heterocycle with (S)-Boc-Amine Functionality As the P2 Ligand


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-02815A, A Thiochroman Heterocycle with (S)-Boc-Amine Functionality As the P2 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:16.4 occ:1.00 O A:HOH635 3.3 12.8 1.0 NE1 B:TRP6 3.3 10.9 1.0 CZ2 B:TRP6 3.9 10.9 1.0 CE2 B:TRP6 3.9 10.6 1.0 CG2 B:THR4 4.2 19.9 1.0 CD1 B:TRP6 4.5 10.5 1.0 O B:HOH344 4.8 30.3 1.0 CB B:THR4 4.9 11.6 1.0

A.K.Ghosh, R.D.Jadhav, H.Simpson, S.Kovela, H.Osswald, J.Agniswamy, Y.F.Wang, S.I.Hattori, I.T.Weber, H.Mitsuya. Design, Synthesis, and X-Ray Studies of Potent Hiv-1 Protease Inhibitors Incorporating Aminothiochromane and Aminotetrahydronaphthalene Carboxamide Derivatives As the P2 Ligands. Eur J Med Chem V. 160 171 2018.
ISSN: ISSN 1768-3254
PubMed: 30340140
DOI: 10.1016/J.EJMECH.2018.09.046