Chlorine in PDB 3d1x: Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Saquinavir

All present enzymatic activity of Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Saquinavir:
3.4.23.16;

The structure of Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Saquinavir, PDB code: 3d1x was solved by F.Liu, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.05
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.900, 86.020, 46.390, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 18.3

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Saquinavir (pdb code 3d1x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Saquinavir, PDB code: 3d1x:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Saquinavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Saquinavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:11.9 occ:1.00 O A:HOH1131 3.0 26.1 1.0 N A:THR74 3.2 7.6 1.0 ND2 A:ASN88 3.3 8.0 1.0 O A:HOH1213 3.3 26.2 0.5 CA A:GLY73 3.8 8.2 1.0 CB A:ASN88 3.8 7.1 1.0 OG1 A:THR74 3.8 10.6 1.0 CB A:THR74 3.9 8.6 1.0 C A:GLY73 4.0 7.6 1.0 CG A:ASN88 4.0 6.9 1.0 CA A:THR74 4.1 7.4 1.0 O A:HOH1164 4.3 37.6 1.0 O A:HOH1014 4.5 13.3 1.0 O A:ASN88 4.6 7.7 1.0 O A:THR74 4.7 8.1 1.0 CA A:ASN88 4.9 6.6 1.0 O A:HOH1075 4.9 32.1 1.0 C A:THR74 5.0 6.8 1.0 C A:ASN88 5.0 6.3 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Saquinavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Saquinavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:11.1 occ:1.00 O A:HOH1163 3.1 40.2 1.0 O A:HOH1007 3.3 9.0 1.0 NE1 B:TRP6 3.3 8.3 1.0 CZ2 B:TRP6 3.9 8.0 1.0 CE2 B:TRP6 4.0 7.7 1.0 CG2 B:THR4 4.3 13.8 1.0 CD1 B:TRP6 4.5 8.3 1.0 O B:HOH1112 4.8 29.8 1.0 CB B:THR4 4.9 9.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Saquinavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Saquinavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:14.3 occ:1.00 O B:HOH1013 2.9 11.2 1.0 O B:HOH1144 3.0 33.1 1.0 N B:THR74 3.1 6.6 1.0 ND2 B:ASN88 3.1 7.5 1.0 O B:HOH1106 3.7 24.7 0.5 OG1 B:THR74 3.7 9.6 1.0 CB B:THR74 3.7 7.7 1.0 CA B:GLY73 3.8 7.2 1.0 CB B:ASN88 3.8 7.6 1.0 C B:GLY73 3.9 6.7 1.0 CG B:ASN88 4.0 7.0 1.0 CA B:THR74 4.0 6.9 1.0 O B:HOH1022 4.2 11.4 1.0 O B:ASN88 4.4 8.8 1.0 CD2 B:LEU89 4.5 10.1 1.0 NE2 B:GLN92 4.5 8.2 1.0 O B:HOH1153 4.5 36.0 1.0 O B:THR74 4.6 7.1 1.0 C B:ASN88 4.8 6.7 1.0 CA B:ASN88 4.8 7.2 1.0 C B:THR74 4.8 6.5 1.0

F.Liu, A.Y.Kovalevsky, Y.Tie, A.K.Ghosh, R.W.Harrison, I.T.Weber. Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir. J.Mol.Biol. V. 381 102 2008.
ISSN: ISSN 0022-2836
PubMed: 18597780
DOI: 10.1016/J.JMB.2008.05.062