Chlorine in PDB 1xl5: Hiv-1 Protease in Complex with Amidhyroxysulfone

All present enzymatic activity of Hiv-1 Protease in Complex with Amidhyroxysulfone:
3.4.23.16;

The structure of Hiv-1 Protease in Complex with Amidhyroxysulfone, PDB code: 1xl5 was solved by J.Boettcher, E.Specker, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.73
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.900, 85.800, 46.800, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.7

The structure of Hiv-1 Protease in Complex with Amidhyroxysulfone also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Bromine	(Br)	1 atom

The binding sites of Chlorine atom in the Hiv-1 Protease in Complex with Amidhyroxysulfone (pdb code 1xl5). 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 in Complex with Amidhyroxysulfone, PDB code: 1xl5:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Hiv-1 Protease in Complex with Amidhyroxysulfone


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 in Complex with Amidhyroxysulfone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2602 b:19.6 occ:1.00 O A:HOH2664 3.0 30.2 1.0 ND2 A:ASN88 3.1 12.6 1.0 N A:THR74 3.1 10.6 1.0 OG1 A:THR74 3.6 13.9 1.0 CB A:THR74 3.7 9.8 1.0 CA A:GLY73 3.7 13.5 1.0 CB A:ASN88 3.8 9.8 1.0 C A:GLY73 3.9 16.3 1.0 CG A:ASN88 3.9 14.3 1.0 CA A:THR74 4.0 11.1 1.0 O A:HOH2622 4.1 20.0 1.0 O A:HOH2681 4.4 37.5 1.0 O A:ASN88 4.6 10.1 1.0 O A:THR74 4.8 10.0 1.0 O A:HOH2661 4.8 39.2 1.0 CA A:ASN88 4.9 5.4 1.0 C A:ASN88 4.9 5.3 1.0 C A:THR74 4.9 7.4 1.0

Chlorine binding site 2 out of 3 in the Hiv-1 Protease in Complex with Amidhyroxysulfone


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 in Complex with Amidhyroxysulfone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2601 b:14.9 occ:1.00 O B:HOH2699 2.9 33.9 1.0 O B:HOH2704 3.4 24.5 1.0 CB B:PRO44 3.9 13.3 1.0 CE B:LYS55 4.1 57.1 1.0 CH2 B:TRP42 4.1 6.7 1.0 CZ3 B:TRP42 4.2 7.2 1.0 O B:HOH2641 4.5 19.9 1.0 CA B:PRO44 4.7 13.0 1.0 CG B:PRO44 5.0 15.4 1.0

Chlorine binding site 3 out of 3 in the Hiv-1 Protease in Complex with Amidhyroxysulfone


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 in Complex with Amidhyroxysulfone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2603 b:20.3 occ:1.00 O B:HOH2651 2.9 25.3 1.0 O B:HOH2698 3.2 31.7 1.0 ND2 B:ASN88 3.2 8.5 1.0 N B:THR74 3.3 6.8 1.0 CA B:GLY73 3.8 7.9 1.0 OG1 B:THR74 3.9 12.6 1.0 CB B:THR74 3.9 9.9 1.0 CB B:ASN88 3.9 9.2 1.0 C B:GLY73 4.0 8.1 1.0 CG B:ASN88 4.1 8.6 1.0 CA B:THR74 4.2 7.2 1.0 O B:HOH2616 4.3 15.1 1.0 NE2 B:GLN92 4.6 10.0 1.0 O B:ASN88 4.6 15.8 1.0 CD2 B:LEU89 4.6 15.5 1.0 O B:THR74 4.7 7.2 1.0 C B:ASN88 4.8 13.8 1.0 CA B:ASN88 4.8 6.0 1.0 C B:THR74 5.0 9.4 1.0

E.Specker, J.Boettcher, H.Lilie, A.Heine, A.Schoop, G.Muller, N.Griebenow, G.Klebe. An Old Target Revisited: Two New Privileged Skeletons and An Unexpected Binding Mode For Hiv-Protease Inhibitors Angew.Chem.Int.Ed.Engl. V. 44 3140 2005.
ISSN: ESSN 0570-0833
PubMed: 15822136
DOI: 10.1002/ANIE.200462643