Chlorine in PDB 4cpx: Macrocyclic Transition-State Mimicking Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol

All present enzymatic activity of Macrocyclic Transition-State Mimicking Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol:
3.4.23.16;

The structure of Macrocyclic Transition-State Mimicking Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol, PDB code: 4cpx was solved by M.Derosa, J.Unge, H.V.Motwani, A.Rosenquist, L.Vrang, H.Wallberg, M.Larhed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.18 / 1.85
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.370, 86.200, 46.220, 90.00, 90.00, 90.00
R / Rfree (%)	30.808 / 33.456

The binding sites of Chlorine atom in the Macrocyclic Transition-State Mimicking Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol (pdb code 4cpx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Macrocyclic Transition-State Mimicking Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol, PDB code: 4cpx:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Macrocyclic Transition-State Mimicking Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Macrocyclic Transition-State Mimicking Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1100 b:20.8 occ:1.00 OD1 A:ASN88 1.7 19.2 0.3 CG A:ASN88 2.6 14.8 0.3 O A:HOH2132 2.9 19.3 1.0 ND2 A:ASN88 3.1 14.9 0.3 N A:THR74 3.2 12.2 1.0 ND2 A:ASN88 3.3 9.0 0.7 OG1 A:THR74 3.7 18.5 1.0 CA A:GLY73 3.8 15.8 1.0 CB A:ASN88 3.8 11.2 0.7 CB A:THR74 3.9 15.9 1.0 CB A:ASN88 3.9 14.0 0.3 C A:GLY73 4.0 14.0 1.0 O A:HOH2107 4.1 19.5 1.0 CG A:ASN88 4.1 8.9 0.7 CA A:THR74 4.1 16.0 1.0 O A:ASN88 4.6 12.8 1.0 CA A:ASN88 4.8 11.7 0.3 O A:THR74 4.8 16.2 1.0 CA A:ASN88 4.9 10.4 0.7 O A:HOH2075 4.9 35.9 1.0 C A:ASN88 4.9 10.5 1.0

Chlorine binding site 2 out of 3 in the Macrocyclic Transition-State Mimicking Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Macrocyclic Transition-State Mimicking Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1200 b:21.4 occ:1.00 NE1 B:TRP106 3.3 14.2 1.0 O A:HOH2134 3.4 14.2 1.0 CZ2 B:TRP106 3.9 15.1 1.0 CE2 B:TRP106 3.9 13.6 1.0 CD1 B:TRP106 4.5 12.7 1.0 CG2 B:THR104 4.5 20.6 1.0 O A:HOH2138 4.8 36.2 1.0 O B:HOH2034 5.0 40.4 1.0

Chlorine binding site 3 out of 3 in the Macrocyclic Transition-State Mimicking Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Macrocyclic Transition-State Mimicking Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1201 b:22.0 occ:1.00 O B:HOH2104 2.8 21.9 1.0 N B:THR174 3.2 11.7 1.0 ND2 B:ASN188 3.3 11.2 1.0 CA B:GLY173 3.7 11.0 1.0 OG1 B:THR174 3.8 18.1 1.0 CB B:THR174 3.8 14.3 1.0 CB B:ASN188 3.9 11.5 1.0 C B:GLY173 4.0 11.7 1.0 CG B:ASN188 4.1 11.8 1.0 CA B:THR174 4.1 13.6 1.0 NE2 B:GLN192 4.2 10.6 1.0 O B:HOH2095 4.2 20.7 1.0 O B:ASN188 4.4 12.2 1.0 CD2 B:LEU189 4.5 14.3 1.0 C B:ASN188 4.7 10.5 1.0 O B:THR174 4.7 12.3 1.0 CA B:ASN188 4.8 11.7 1.0 C B:THR174 4.9 13.1 1.0

M.De Rosa, J.Unge, H.V.Motwani, A.Rosenquist, L.Vrang, H.Wallberg, M.Larhed. Synthesis of P1'-Functionalized Macrocyclic Transition- State Mimicking Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol. J.Med.Chem. V. 57 6444 2014.
ISSN: ISSN 0022-2623
PubMed: 25054811
DOI: 10.1021/JM500434Q