Chlorine in PDB 3b7v: Hiv-1 Protease Complexed with Gem-Diol-Amine Tetrahedral Intermediate Nlltqi

All present enzymatic activity of Hiv-1 Protease Complexed with Gem-Diol-Amine Tetrahedral Intermediate Nlltqi:
3.4.23.16;

The structure of Hiv-1 Protease Complexed with Gem-Diol-Amine Tetrahedral Intermediate Nlltqi, PDB code: 3b7v was solved by A.Y.Kovalevsky, A.A.Chumanevich, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.46
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.304, 86.121, 46.307, 90.00, 90.00, 90.00
R / Rfree (%)	15.2 / 21.2

The structure of Hiv-1 Protease Complexed with Gem-Diol-Amine Tetrahedral Intermediate Nlltqi also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Hiv-1 Protease Complexed with Gem-Diol-Amine Tetrahedral Intermediate Nlltqi (pdb code 3b7v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Hiv-1 Protease Complexed with Gem-Diol-Amine Tetrahedral Intermediate Nlltqi, PDB code: 3b7v:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Hiv-1 Protease Complexed with Gem-Diol-Amine Tetrahedral Intermediate Nlltqi


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Protease Complexed with Gem-Diol-Amine Tetrahedral Intermediate Nlltqi within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl902 b:16.7 occ:1.00 O A:HOH1171 3.2 41.4 1.0 N A:THR74 3.2 11.4 1.0 ND2 A:ASN88 3.3 12.5 1.0 OG1 A:THR74 3.8 17.4 1.0 CA A:GLY73 3.8 11.1 1.0 CB A:THR74 3.8 11.9 1.0 CB A:ASN88 3.9 11.3 1.0 C A:GLY73 4.1 11.3 1.0 CG A:ASN88 4.1 11.4 1.0 CA A:THR74 4.1 10.6 1.0 O A:HOH1039 4.3 23.4 1.0 O A:ASN88 4.6 13.0 1.0 O A:HOH1138 4.7 44.8 1.0 O A:THR74 4.7 12.8 1.0 CA A:ASN88 4.9 10.5 1.0 C A:THR74 5.0 11.7 1.0

Chlorine binding site 2 out of 3 in the Hiv-1 Protease Complexed with Gem-Diol-Amine Tetrahedral Intermediate Nlltqi


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Protease Complexed with Gem-Diol-Amine Tetrahedral Intermediate Nlltqi within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl903 b:19.3 occ:1.00 NE1 B:TRP106 3.3 13.2 1.0 O A:HOH1007 3.3 15.9 1.0 O B:HOH1164 3.6 48.6 1.0 CZ2 B:TRP106 3.9 12.6 1.0 CE2 B:TRP106 4.0 11.0 1.0 CG2 B:THR104 4.3 20.8 1.0 CD1 B:TRP106 4.4 13.6 1.0 CB B:THR104 4.9 15.2 1.0

Chlorine binding site 3 out of 3 in the Hiv-1 Protease Complexed with Gem-Diol-Amine Tetrahedral Intermediate Nlltqi


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hiv-1 Protease Complexed with Gem-Diol-Amine Tetrahedral Intermediate Nlltqi within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl904 b:20.6 occ:1.00 O B:HOH1060 2.9 22.0 1.0 N B:THR174 3.2 11.2 1.0 ND2 B:ASN188 3.2 12.4 1.0 O B:HOH1155 3.6 33.1 0.5 OG1 B:THR174 3.8 17.3 1.0 CA B:GLY173 3.8 11.3 1.0 CB B:THR174 3.8 15.0 1.0 CB B:ASN188 3.9 11.1 1.0 C B:GLY173 4.0 10.0 1.0 CG B:ASN188 4.1 9.0 1.0 CA B:THR174 4.1 10.3 1.0 O B:HOH1021 4.2 17.6 1.0 NE2 B:GLN192 4.4 13.3 1.0 O B:ASN188 4.5 15.2 1.0 CD2 B:LEU189 4.6 14.0 1.0 O B:THR174 4.7 11.7 1.0 C B:ASN188 4.8 11.3 1.0 CA B:ASN188 4.9 10.2 1.0 C B:THR174 5.0 9.9 1.0

A.Y.Kovalevsky, A.A.Chumanevich, F.Liu, J.M.Louis, I.T.Weber. Caught in the Act: the 1.5 A Resolution Crystal Structures of the Hiv-1 Protease and the I54V Mutant Reveal A Tetrahedral Reaction Intermediate. Biochemistry V. 46 14854 2007.
ISSN: ISSN 0006-2960
PubMed: 18052235
DOI: 10.1021/BI700822G