Chlorine in PDB 3b80: Hiv-1 Protease Mutant I54V Complexed with Gem-Diol-Amine Intermediate Nlltqi

All present enzymatic activity of Hiv-1 Protease Mutant I54V Complexed with Gem-Diol-Amine Intermediate Nlltqi:
3.4.23.16;

The structure of Hiv-1 Protease Mutant I54V Complexed with Gem-Diol-Amine Intermediate Nlltqi, PDB code: 3b80 was solved by A.A.Chumanevich, A.Y.Kovalevsky, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.442, 86.016, 46.315, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 21.9

The structure of Hiv-1 Protease Mutant I54V Complexed with Gem-Diol-Amine Intermediate Nlltqi also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Hiv-1 Protease Mutant I54V Complexed with Gem-Diol-Amine Intermediate Nlltqi (pdb code 3b80). 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 Mutant I54V Complexed with Gem-Diol-Amine Intermediate Nlltqi, PDB code: 3b80:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Hiv-1 Protease Mutant I54V Complexed with Gem-Diol-Amine 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 Mutant I54V Complexed with Gem-Diol-Amine Intermediate Nlltqi within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl902 b:23.2 occ:1.00 O A:HOH1183 3.1 44.0 1.0 ND2 A:ASN88 3.2 16.4 1.0 N A:THR74 3.2 17.5 1.0 CA A:GLY73 3.7 17.1 1.0 CB A:ASN88 3.8 16.6 1.0 CB A:THR74 3.8 19.6 1.0 OG1 A:THR74 3.8 22.8 1.0 C A:GLY73 4.0 16.3 1.0 CG A:ASN88 4.0 15.1 1.0 CA A:THR74 4.1 16.5 1.0 O A:HOH1025 4.4 27.1 1.0 O A:ASN88 4.7 16.8 1.0 O A:THR74 4.7 18.4 1.0 O A:HOH1160 4.7 44.9 1.0 CA A:ASN88 4.9 14.9 1.0 C A:THR74 4.9 16.0 1.0

Chlorine binding site 2 out of 3 in the Hiv-1 Protease Mutant I54V Complexed with Gem-Diol-Amine 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 Mutant I54V Complexed with Gem-Diol-Amine Intermediate Nlltqi within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl903 b:26.1 occ:1.00 NE1 B:TRP106 3.3 19.6 1.0 O A:HOH1008 3.3 21.1 1.0 CZ2 B:TRP106 3.9 18.5 1.0 CE2 B:TRP106 4.0 16.6 1.0 CG2 B:THR104 4.2 22.6 1.0 CD1 B:TRP106 4.4 16.5 1.0 O A:HOH1152 4.5 56.5 1.0 CB B:THR104 4.8 18.8 1.0

Chlorine binding site 3 out of 3 in the Hiv-1 Protease Mutant I54V Complexed with Gem-Diol-Amine 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 Mutant I54V Complexed with Gem-Diol-Amine Intermediate Nlltqi within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl904 b:26.1 occ:1.00 O B:HOH1014 2.8 27.6 1.0 ND2 B:ASN188 3.1 15.6 1.0 N B:THR174 3.2 15.0 1.0 OG1 B:THR174 3.7 19.5 1.0 CB B:THR174 3.8 18.0 1.0 CA B:GLY173 3.8 15.6 1.0 CB B:ASN188 3.9 14.6 1.0 CG B:ASN188 4.0 14.9 1.0 C B:GLY173 4.0 15.8 1.0 CA B:THR174 4.1 15.8 1.0 O B:HOH1015 4.3 20.8 1.0 NE2 B:GLN192 4.4 16.7 1.0 O B:ASN188 4.5 17.3 1.0 CD2 B:LEU189 4.5 17.2 1.0 O B:THR174 4.7 15.5 1.0 C B:ASN188 4.8 13.9 1.0 CA B:ASN188 4.8 14.8 1.0 C B:THR174 4.9 14.3 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