Chlorine in PDB 4cpq: 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: 4cpq 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)	27.84 / 2.35
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.270, 86.260, 46.730, 90.00, 90.00, 90.00
R / Rfree (%)	23.134 / 27.262

The binding sites of Chlorine atom in the Macrocyclic Transition-State Mimicking Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol (pdb code 4cpq). 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: 4cpq:
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:21.1 occ:1.00 OD1 A:ASN88 2.0 8.6 0.3 CG A:ASN88 2.8 8.4 0.3 O A:HOH2124 2.9 21.2 1.0 N A:THR74 3.1 11.5 1.0 ND2 A:ASN88 3.2 8.3 0.3 ND2 A:ASN88 3.3 7.2 0.7 OG1 A:THR74 3.5 11.1 1.0 CB A:THR74 3.7 11.1 1.0 CA A:GLY73 3.8 14.4 1.0 O A:HOH2098 3.8 27.6 1.0 C A:GLY73 3.9 13.3 1.0 CA A:THR74 4.0 11.0 1.0 CB A:ASN88 4.1 7.7 0.7 CB A:ASN88 4.1 8.2 0.3 CG A:ASN88 4.2 7.4 0.7 O A:HOH2067 4.3 27.2 1.0 O A:ASN88 4.8 8.2 1.0 O A:THR74 4.9 9.0 1.0 C A:THR74 5.0 10.3 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:28.1 occ:1.00 O B:HOH2109 2.8 11.5 1.0 ND2 B:ASN188 3.1 6.8 1.0 N B:THR174 3.2 7.5 1.0 CA B:GLY173 3.8 8.2 1.0 OG1 B:THR174 3.8 10.2 1.0 CB B:THR174 3.8 8.9 1.0 CB B:ASN188 3.9 6.7 1.0 C B:GLY173 4.0 8.0 1.0 CG B:ASN188 4.0 6.7 1.0 CA B:THR174 4.1 8.0 1.0 O B:ASN188 4.2 6.4 1.0 O B:HOH2099 4.3 20.0 1.0 NE2 B:GLN192 4.4 7.9 1.0 C B:ASN188 4.6 6.5 1.0 O B:THR174 4.7 7.2 1.0 CD2 B:LEU189 4.7 6.7 1.0 CA B:ASN188 4.8 6.5 1.0 C B:THR174 4.9 7.8 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:19.9 occ:1.00 NE1 B:TRP106 3.3 8.7 1.0 O A:HOH2125 3.3 11.3 1.0 CE2 B:TRP106 4.0 8.3 1.0 CZ2 B:TRP106 4.1 8.4 1.0 CG2 B:THR104 4.4 13.7 1.0 CD1 B:TRP106 4.4 8.7 1.0 CB B:THR104 4.9 12.7 1.0 O A:HOH2133 5.0 12.8 1.0 O A:HOH2129 5.0 33.5 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