Chlorine in PDB 6b4n: A Hydroxymethyl Functionality at the 4-Position of the 2-Phenyloxazole Moiety of Hiv-1 Protease Inhibitors Involving the P2' Ligands

The structure of A Hydroxymethyl Functionality at the 4-Position of the 2-Phenyloxazole Moiety of Hiv-1 Protease Inhibitors Involving the P2' Ligands, PDB code: 6b4n 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 / 1.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.990, 86.399, 45.760, 90.00, 90.00, 90.00
R / Rfree (%)	15.2 / 19.6

The structure of A Hydroxymethyl Functionality at the 4-Position of the 2-Phenyloxazole Moiety of Hiv-1 Protease Inhibitors Involving the P2' Ligands also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the A Hydroxymethyl Functionality at the 4-Position of the 2-Phenyloxazole Moiety of Hiv-1 Protease Inhibitors Involving the P2' Ligands (pdb code 6b4n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the A Hydroxymethyl Functionality at the 4-Position of the 2-Phenyloxazole Moiety of Hiv-1 Protease Inhibitors Involving the P2' Ligands, PDB code: 6b4n:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the A Hydroxymethyl Functionality at the 4-Position of the 2-Phenyloxazole Moiety of Hiv-1 Protease Inhibitors Involving the P2' Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A Hydroxymethyl Functionality at the 4-Position of the 2-Phenyloxazole Moiety of Hiv-1 Protease Inhibitors Involving the P2' Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:14.0 occ:1.00 O A:HOH396 3.0 27.9 0.5 O A:HOH311 3.2 23.6 1.0 N A:THR74 3.2 8.9 1.0 ND2 A:ASN88 3.3 10.4 1.0 OG1 A:THR74 3.7 12.9 1.0 CB A:ASN88 3.8 9.6 1.0 CA A:GLY73 3.8 11.0 1.0 CB A:THR74 3.9 11.3 1.0 C A:GLY73 4.0 9.3 1.0 CG A:ASN88 4.0 9.7 1.0 O A:HOH346 4.1 17.9 1.0 CA A:THR74 4.2 10.3 1.0 O A:HOH339 4.4 35.5 1.0 O A:ASN88 4.7 10.4 1.0 OD1 A:ASP30 4.8 23.0 1.0 CA A:ASN88 4.9 8.8 1.0 O A:THR74 4.9 11.0 1.0

Chlorine binding site 2 out of 4 in the A Hydroxymethyl Functionality at the 4-Position of the 2-Phenyloxazole Moiety of Hiv-1 Protease Inhibitors Involving the P2' Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of A Hydroxymethyl Functionality at the 4-Position of the 2-Phenyloxazole Moiety of Hiv-1 Protease Inhibitors Involving the P2' Ligands within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:16.3 occ:1.00 O A:HOH337 3.2 12.9 1.0 O B:HOH315 3.2 18.8 0.5 NE1 B:TRP6 3.2 10.1 1.0 CZ2 B:TRP6 3.9 9.8 1.0 CE2 B:TRP6 3.9 10.3 1.0 CG2 B:THR4 4.2 17.1 1.0 CD1 B:TRP6 4.4 10.2 1.0 O B:HOH263 4.7 22.9 0.5 CB B:THR4 4.8 11.1 1.0

Chlorine binding site 3 out of 4 in the A Hydroxymethyl Functionality at the 4-Position of the 2-Phenyloxazole Moiety of Hiv-1 Protease Inhibitors Involving the P2' Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of A Hydroxymethyl Functionality at the 4-Position of the 2-Phenyloxazole Moiety of Hiv-1 Protease Inhibitors Involving the P2' Ligands within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl103 b:12.7 occ:0.75 O B:HOH246 3.0 17.8 1.0 ND2 B:ASN88 3.2 9.9 1.0 N B:THR74 3.2 8.2 1.0 O B:HOH307 3.3 18.3 0.5 OG1 B:THR74 3.7 12.8 1.0 CB B:THR74 3.8 9.8 1.0 CA B:GLY73 3.8 8.9 1.0 CB B:ASN88 3.9 9.9 1.0 CG B:ASN88 4.0 9.8 1.0 C B:GLY73 4.0 7.8 1.0 CA B:THR74 4.1 8.8 1.0 O B:HOH255 4.1 13.3 1.0 NE2 B:GLN92 4.3 9.9 1.0 O B:ASN88 4.5 11.3 1.0 CD2 B:LEU89 4.6 12.4 1.0 O B:THR74 4.8 9.5 1.0 C B:ASN88 4.8 9.8 1.0 CA B:ASN88 4.8 8.8 1.0 C B:THR74 5.0 8.4 1.0

Chlorine binding site 4 out of 4 in the A Hydroxymethyl Functionality at the 4-Position of the 2-Phenyloxazole Moiety of Hiv-1 Protease Inhibitors Involving the P2' Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of A Hydroxymethyl Functionality at the 4-Position of the 2-Phenyloxazole Moiety of Hiv-1 Protease Inhibitors Involving the P2' Ligands within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl104 b:19.7 occ:0.75 N B:THR12 3.2 10.4 1.0 O B:HOH213 3.4 28.5 0.5 CB B:VAL11 3.7 12.2 1.0 CA B:ALA67 3.7 13.3 1.0 CA B:VAL11 3.8 9.9 1.0 CB B:ALA67 3.9 15.1 1.0 C B:VAL11 4.0 8.9 1.0 CB B:THR12 4.1 13.0 1.0 CA B:THR12 4.1 10.2 1.0 O B:THR12 4.1 12.2 1.0 OG1 B:THR12 4.2 15.9 1.0 CG1 B:VAL11 4.2 16.0 1.0 N B:ALA67 4.6 11.4 1.0 C B:THR12 4.6 9.4 1.0 O B:HOH298 4.7 33.6 0.5 C B:ALA67 4.7 12.6 1.0 CG2 B:VAL11 4.9 14.3 1.0

A.K.Ghosh, W.S.Fyvie, M.Brindisi, M.Steffey, J.Agniswamy, Y.F.Wang, M.Aoki, M.Amano, I.T.Weber, H.Mitsuya. Design, Synthesis, Biological Evaluation, and X-Ray Studies of Hiv-1 Protease Inhibitors with Modified P2' Ligands of Darunavir. Chemmedchem V. 12 1942 2017.
ISSN: ESSN 1860-7187
PubMed: 29110408
DOI: 10.1002/CMDC.201700614