Chlorine in PDB 5wlo: A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands

The structure of A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands, PDB code: 5wlo 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 / 1.27
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.475, 86.034, 45.877, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 20.5

The structure of A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands (pdb code 5wlo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands, PDB code: 5wlo:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-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 Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:15.8 occ:1.00 O A:HOH687 3.0 26.1 0.5 N A:THR74 3.2 12.9 1.0 ND2 A:ASN88 3.2 12.2 1.0 OG1 A:THR74 3.8 16.4 1.0 CA A:GLY73 3.8 13.0 1.0 CB A:ASN88 3.8 10.4 1.0 CB A:THR74 3.8 14.8 1.0 C A:GLY73 4.0 11.5 1.0 CG A:ASN88 4.0 11.0 1.0 CA A:THR74 4.2 12.5 1.0 O A:HOH655 4.2 36.6 0.5 O A:HOH641 4.3 21.7 1.0 O A:ASN88 4.7 10.7 1.0 O A:THR74 4.8 12.5 1.0 CA A:ASN88 4.9 9.6 1.0

Chlorine binding site 2 out of 5 in the A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-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 Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:31.9 occ:1.00 O A:HOH679 3.0 25.5 0.5 N A:SER37 3.2 15.7 1.0 NE2 A:GLN18 3.4 30.2 1.0 CA A:MET36 3.7 12.6 1.0 OG A:SER37 3.7 25.9 0.5 CB A:MET36 3.7 13.5 1.0 C A:MET36 3.9 13.6 1.0 CB A:SER37 4.1 17.5 0.5 CA A:SER37 4.3 15.2 0.5 CD A:GLN18 4.3 21.8 1.0 CA A:SER37 4.4 15.1 0.5 OE1 A:GLN18 4.4 34.2 1.0 CB A:SER37 4.5 19.3 0.5 O A:SER37 4.6 17.1 1.0 O A:HOH602 4.6 32.5 0.5 C A:SER37 4.9 16.2 1.0 N A:MET36 5.0 13.6 1.0

Chlorine binding site 3 out of 5 in the A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-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 Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:16.0 occ:1.00 O B:HOH394 3.2 23.1 0.6 O A:HOH640 3.3 13.5 1.0 NE1 B:TRP6 3.3 10.8 1.0 CZ2 B:TRP6 3.9 11.7 1.0 CE2 B:TRP6 3.9 11.3 1.0 CG2 B:THR4 4.2 16.1 1.0 CD1 B:TRP6 4.5 11.2 1.0 CB B:THR4 4.8 12.5 1.0 O B:HOH322 4.9 18.5 0.4

Chlorine binding site 4 out of 5 in the A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-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 Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:17.1 occ:0.75 O B:HOH332 2.9 21.7 1.0 N B:THR74 3.1 11.8 1.0 ND2 B:ASN88 3.1 12.1 1.0 OG1 B:THR74 3.6 15.2 1.0 CB B:THR74 3.7 13.2 1.0 CA B:GLY73 3.8 12.5 1.0 CB B:ASN88 3.9 11.0 1.0 C B:GLY73 4.0 10.9 1.0 CG B:ASN88 4.0 11.1 1.0 O B:HOH331 4.0 16.0 1.0 CA B:THR74 4.0 11.8 1.0 NE2 B:GLN92 4.4 12.8 1.0 O B:ASN88 4.5 13.4 1.0 CD2 B:LEU89 4.5 13.8 1.0 O B:THR74 4.8 13.2 1.0 C B:ASN88 4.8 11.7 1.0 CA B:ASN88 4.8 10.6 1.0 C B:THR74 4.9 11.3 1.0

Chlorine binding site 5 out of 5 in the A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:33.2 occ:0.50 N B:SER37 3.2 20.5 1.0 NE2 B:GLN18 3.4 71.3 1.0 CB B:MET36 3.7 23.3 1.0 CA B:MET36 3.8 19.8 1.0 OG B:SER37 4.0 33.1 0.4 C B:MET36 4.0 18.5 1.0 CB B:SER37 4.1 24.4 0.3 CB B:SER37 4.1 25.0 0.4 CA B:SER37 4.2 21.8 0.3 CA B:SER37 4.2 21.9 0.4 CA B:SER37 4.2 21.7 0.3 CB B:SER37 4.2 24.5 0.3 O B:SER37 4.3 23.4 1.0 CE B:MET36 4.3 37.0 1.0 CD B:GLN18 4.4 54.8 1.0 OG B:SER37 4.4 24.8 0.3 OE1 B:GLN18 4.5 65.1 1.0 C B:SER37 4.7 20.0 1.0 CG B:MET36 4.8 25.3 1.0

A.K.Ghosh, W.Sean Fyvie, M.Brindisi, M.Steffey, J.Agniswamy, Y.F.Wang, M.Aoki, M.Amano, I.T.Weber, H.Mitsuya. Design, Synthesis, X-Ray Studies, and Biological Evaluation of Novel Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands. Bioorg. Med. Chem. Lett. V. 27 4925 2017.
ISSN: ESSN 1464-3405
PubMed: 28958624
DOI: 10.1016/J.BMCL.2017.09.003