Chlorine in PDB 4coe: 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: 4coe 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)	27.67 / 2.45
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.860, 85.740, 46.460, 90.00, 90.00, 90.00
R / Rfree (%)	17.447 / 26.062

The binding sites of Chlorine atom in the Macrocyclic Transition-State Mimicking Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol (pdb code 4coe). 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: 4coe:
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:36.2 occ:1.00 OD1 A:ASN88 2.1 11.4 0.3 CG A:ASN88 2.8 10.3 0.3 ND2 A:ASN88 2.8 8.6 0.3 N A:THR74 3.2 14.1 1.0 ND2 A:ASN88 3.6 12.1 0.7 OG1 A:THR74 3.7 14.9 1.0 CA A:GLY73 3.7 14.6 1.0 O A:HOH2131 3.8 22.4 1.0 C A:GLY73 3.9 14.6 1.0 CB A:THR74 3.9 13.7 1.0 O A:HOH2103 4.1 25.1 1.0 CA A:THR74 4.1 13.2 1.0 CB A:ASN88 4.2 11.3 0.7 CB A:ASN88 4.3 11.1 0.3 CG A:ASN88 4.4 11.3 0.7 O A:HOH2104 4.7 56.2 1.0 O A:ASN88 4.8 11.7 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:20.9 occ:1.00 NE1 B:TRP106 3.3 9.1 1.0 O A:HOH2132 3.3 7.2 1.0 CZ2 B:TRP106 3.9 5.9 1.0 CE2 B:TRP106 3.9 7.0 1.0 CG2 B:THR104 4.4 11.3 1.0 CD1 B:TRP106 4.4 7.1 1.0 O A:HOH2140 5.0 10.5 1.0 CB B:THR104 5.0 12.6 1.0 O A:HOH2137 5.0 21.9 1.0 O B:HOH2035 5.0 42.0 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:30.1 occ:1.00 O B:HOH2106 2.7 9.4 1.0 ND2 B:ASN188 3.1 4.9 1.0 N B:THR174 3.3 7.4 1.0 CB B:ASN188 3.8 6.6 1.0 CA B:GLY173 3.9 6.5 1.0 O B:HOH2094 3.9 10.7 1.0 CB B:THR174 3.9 8.7 1.0 CG B:ASN188 3.9 6.7 1.0 OG1 B:THR174 4.0 12.1 1.0 C B:GLY173 4.1 6.8 1.0 CA B:THR174 4.2 8.6 1.0 O B:ASN188 4.2 9.7 1.0 NE2 B:GLN192 4.4 2.0 1.0 C B:ASN188 4.6 8.6 1.0 CD2 B:LEU189 4.7 7.8 1.0 CA B:ASN188 4.7 7.8 1.0 O B:THR174 4.8 9.2 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