Chlorine in PDB 1kzk: Je-2147-Hiv Protease Complex

All present enzymatic activity of Je-2147-Hiv Protease Complex:
3.4.23.16;

The structure of Je-2147-Hiv Protease Complex, PDB code: 1kzk was solved by K.K.Reiling, N.F.Endres, D.S.Dauber, C.S.Craik, R.M.Stroud, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.00 / 1.09
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.203, 58.409, 62.858, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 18.9

The binding sites of Chlorine atom in the Je-2147-Hiv Protease Complex (pdb code 1kzk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Je-2147-Hiv Protease Complex, PDB code: 1kzk:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Je-2147-Hiv Protease Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Je-2147-Hiv Protease Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl902 b:18.8 occ:1.00 H A:GLU21 2.4 10.0 1.0 O A:HOH997 3.1 17.3 1.0 HA A:LYS20 3.1 10.2 1.0 O A:HOH999 3.2 36.8 1.0 N A:GLU21 3.2 8.3 1.0 HB3 A:LYS20 3.3 11.9 1.0 O A:HOH985 3.4 33.6 1.0 HB2 A:GLU21 3.5 12.5 1.0 HD21 A:ASN83 3.7 10.9 1.0 HD22 A:ASN83 3.7 10.9 1.0 CA A:LYS20 3.8 8.5 1.0 HG2 A:LYS20 3.9 11.9 1.0 CB A:LYS20 3.9 9.9 1.0 HG2 A:GLU21 3.9 16.4 1.0 C A:LYS20 4.0 8.8 1.0 ND2 A:ASN83 4.1 9.1 1.0 O A:GLU21 4.1 9.7 1.0 CA A:GLU21 4.2 8.7 1.0 CB A:GLU21 4.2 10.4 1.0 CG A:LYS20 4.4 9.9 1.0 CG A:GLU21 4.6 13.7 1.0 O A:HOH986 4.6 23.9 1.0 C A:GLU21 4.7 9.3 1.0 HB2 A:LYS20 4.8 11.9 1.0 HD3 A:LYS20 4.9 13.7 1.0 HG3 A:GLU21 4.9 16.4 1.0

Chlorine binding site 2 out of 5 in the Je-2147-Hiv Protease Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Je-2147-Hiv Protease Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl905 b:10.4 occ:1.00 HD22 A:ASN88 2.4 9.6 1.0 H A:THR74 2.4 9.3 1.0 HB2 A:ASN88 3.0 8.5 1.0 O A:HOH967 3.1 11.0 1.0 HA3 A:GLY73 3.1 10.3 1.0 ND2 A:ASN88 3.3 8.0 1.0 N A:THR74 3.3 7.8 1.0 HB A:THR74 3.4 10.1 1.0 O A:HOH959 3.4 30.8 1.0 HA2 A:GLY73 3.7 10.3 1.0 CA A:GLY73 3.8 8.6 1.0 HD21 A:ASN88 3.8 9.6 1.0 CB A:ASN88 3.9 7.1 1.0 OG1 A:THR74 3.9 11.7 1.0 CB A:THR74 4.0 8.4 1.0 HE22 A:GLN92 4.0 11.2 1.0 C A:GLY73 4.1 7.6 1.0 CG A:ASN88 4.1 7.2 1.0 O A:HOH957 4.2 12.7 1.0 CA A:THR74 4.2 7.8 1.0 HD22 A:LEU89 4.2 11.7 1.0 O A:HOH958 4.3 25.1 0.5 HB3 A:ASN88 4.4 8.5 1.0 HD21 A:LEU89 4.4 11.7 1.0 HE21 A:GLN92 4.4 11.2 1.0 NE2 A:GLN92 4.5 9.3 1.0 O A:HOH966 4.6 26.5 1.0 O A:ASN88 4.6 9.4 1.0 HG1 A:THR74 4.7 17.5 1.0 CD2 A:LEU89 4.8 7.8 1.0 O A:HOH960 4.8 18.6 1.0 O A:THR74 4.8 8.0 1.0 CA A:ASN88 4.9 6.8 1.0 C A:ASN88 4.9 6.4 1.0 HA A:THR74 4.9 9.4 1.0 HA A:ASN88 5.0 8.2 1.0

Chlorine binding site 3 out of 5 in the Je-2147-Hiv Protease Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Je-2147-Hiv Protease Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl901 b:48.4 occ:1.00 O B:HOH991 2.0 21.8 1.0 O B:HOH990 4.2 9.2 1.0 NZ B:LYS70 4.6 17.8 0.5

Chlorine binding site 4 out of 5 in the Je-2147-Hiv Protease Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Je-2147-Hiv Protease Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl903 b:17.5 occ:1.00 H B:ASN37 2.4 12.9 1.0 HA B:MET36 2.8 12.0 1.0 O B:HOH954 3.1 41.9 1.0 N B:ASN37 3.3 10.7 1.0 HB2 B:MET36 3.5 16.0 1.0 CA B:MET36 3.6 10.0 1.0 HB2 B:ASN37 3.7 16.3 1.0 C B:MET36 3.9 10.4 1.0 HB3 B:ASN37 4.0 16.3 1.0 CB B:MET36 4.0 13.4 1.0 CB B:ASN37 4.2 13.6 1.0 HB3 B:MET36 4.3 16.0 1.0 CA B:ASN37 4.3 10.3 1.0 O B:GLU35 4.7 10.5 1.0 HE21 B:GLN18 4.7 30.2 1.0 N B:MET36 4.8 9.3 1.0 HA B:ASN37 5.0 12.3 1.0

Chlorine binding site 5 out of 5 in the Je-2147-Hiv Protease Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Je-2147-Hiv Protease Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl904 b:15.8 occ:1.00 H B:THR74 2.4 9.4 1.0 HB2 B:ASN88 2.9 11.2 1.0 HA3 B:GLY73 3.0 12.0 1.0 N B:THR74 3.3 7.9 1.0 ND2 B:ASN88 3.3 8.8 1.0 HB B:THR74 3.4 11.3 1.0 HG1 B:THR74 3.4 21.4 1.0 O B:HOH913 3.4 27.4 1.0 O B:HOH983 3.5 30.1 1.0 CA B:GLY73 3.7 10.0 1.0 HA2 B:GLY73 3.8 12.0 1.0 CB B:ASN88 3.8 9.4 1.0 CB B:THR74 4.0 9.4 1.0 OG1 B:THR74 4.0 14.3 1.0 C B:GLY73 4.0 8.9 1.0 CG B:ASN88 4.1 7.8 1.0 HE22 B:GLN92 4.1 21.3 1.0 HE21 B:GLN92 4.2 21.3 1.0 CA B:THR74 4.2 7.6 1.0 HD22 B:LEU89 4.3 16.5 1.0 HB3 B:ASN88 4.3 11.2 1.0 HD21 B:LEU89 4.5 16.5 1.0 NE2 B:GLN92 4.5 17.7 1.0 O B:HOH915 4.5 15.5 1.0 O B:ASN88 4.6 11.1 1.0 O B:THR74 4.7 8.1 1.0 CA B:ASN88 4.9 9.0 1.0 CD2 B:LEU89 4.9 11.0 1.0 C B:ASN88 4.9 9.7 1.0 HA B:ASN88 4.9 10.8 1.0 O B:ILE72 4.9 10.6 1.0 HA B:THR74 5.0 9.2 1.0 C B:THR74 5.0 8.4 1.0

K.K.Reiling, N.F.Endres, D.S.Dauber, C.S.Craik, R.M.Stroud. Anisotropic Dynamics of the Je-2147-Hiv Protease Complex: Drug Resistance and Thermodynamic Binding Mode Examined in A 1.09 A Structure Biochemistry V. 41 4582 2002.
ISSN: ISSN 0006-2960
PubMed: 11926820
DOI: 10.1021/BI011781Z