Chlorine in PDB 2r5p: Crystal Structure Analysis of Hiv-1 Subtype C Protease Complexed with Indinavir

The structure of Crystal Structure Analysis of Hiv-1 Subtype C Protease Complexed with Indinavir, PDB code: 2r5p was solved by R.M.Coman, A.H.Robbins, R.Mckenna, B.M.Dunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.03 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.727, 59.526, 87.384, 90.00, 95.56, 90.00
R / Rfree (%)	21.2 / 23.8

The structure of Crystal Structure Analysis of Hiv-1 Subtype C Protease Complexed with Indinavir also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure Analysis of Hiv-1 Subtype C Protease Complexed with Indinavir (pdb code 2r5p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure Analysis of Hiv-1 Subtype C Protease Complexed with Indinavir, PDB code: 2r5p:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure Analysis of Hiv-1 Subtype C Protease Complexed with Indinavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure Analysis of Hiv-1 Subtype C Protease Complexed with Indinavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl420 b:29.5 occ:1.00 O A:HOH592 3.0 35.2 1.0 N A:THR74 3.1 23.6 1.0 ND2 A:ASN88 3.2 23.7 1.0 CA A:GLY73 3.7 25.0 1.0 CB A:ASN88 3.8 21.9 1.0 OG1 A:THR74 3.8 23.5 1.0 C A:GLY73 3.9 25.1 1.0 CB A:THR74 3.9 22.4 1.0 CG A:ASN88 4.0 24.9 1.0 CA A:THR74 4.1 22.6 1.0 O A:HOH585 4.5 33.2 1.0 O A:ASN88 4.5 22.2 1.0 O A:HOH443 4.5 26.6 1.0 O A:THR74 4.7 24.2 1.0 CA A:ASN88 4.8 22.2 1.0 C A:ASN88 4.9 21.8 1.0 C A:THR74 4.9 23.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure Analysis of Hiv-1 Subtype C Protease Complexed with Indinavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure Analysis of Hiv-1 Subtype C Protease Complexed with Indinavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl421 b:49.9 occ:1.00 O B:HOH490 2.9 28.6 1.0 N B:THR74 3.1 18.0 1.0 ND2 B:ASN88 3.3 17.9 1.0 OG1 B:THR74 3.7 23.3 1.0 CB B:THR74 3.7 20.4 1.0 CB B:ASN88 3.8 20.3 1.0 CA B:GLY73 3.8 18.6 1.0 C B:GLY73 3.9 19.1 1.0 CA B:THR74 4.0 19.2 1.0 CG B:ASN88 4.0 22.4 1.0 CE B:MET89 4.1 30.6 1.0 O B:ASN88 4.4 21.9 1.0 O B:THR74 4.5 19.4 1.0 NE2 B:GLN92 4.6 24.2 1.0 C B:ASN88 4.7 21.7 1.0 O B:HOH433 4.7 27.2 1.0 CA B:ASN88 4.7 21.3 1.0 C B:THR74 4.8 20.0 1.0 O B:HOH503 4.9 20.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure Analysis of Hiv-1 Subtype C Protease Complexed with Indinavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure Analysis of Hiv-1 Subtype C Protease Complexed with Indinavir within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl422 b:33.4 occ:1.00 N C:THR74 3.1 24.1 1.0 ND2 C:ASN88 3.1 25.6 1.0 NH1 B:ARG41 3.6 17.4 1.0 CZ B:ARG41 3.7 19.6 1.0 CB C:ASN88 3.7 24.0 1.0 CA C:GLY73 3.8 25.1 1.0 OG1 C:THR74 3.8 25.7 1.0 CB C:THR74 3.8 23.5 1.0 CG C:ASN88 3.9 25.8 1.0 C C:GLY73 3.9 25.5 1.0 NE B:ARG41 4.0 21.1 1.0 CA C:THR74 4.0 24.6 1.0 NH2 B:ARG41 4.1 16.2 1.0 CD B:ARG41 4.3 22.7 1.0 O C:HOH483 4.5 35.3 1.0 O C:ASN88 4.6 24.7 1.0 O C:THR74 4.6 24.4 1.0 CA C:ASN88 4.8 24.1 1.0 C C:THR74 4.8 24.5 1.0 C C:ASN88 4.9 24.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure Analysis of Hiv-1 Subtype C Protease Complexed with Indinavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure Analysis of Hiv-1 Subtype C Protease Complexed with Indinavir within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl423 b:47.7 occ:1.00 O D:HOH449 3.0 22.1 1.0 N D:THR74 3.1 19.9 1.0 ND2 D:ASN88 3.3 19.8 1.0 CA D:GLY73 3.7 21.8 1.0 OG1 D:THR74 3.8 23.1 1.0 CB D:ASN88 3.8 21.3 1.0 CB D:THR74 3.8 21.1 1.0 C D:GLY73 3.9 21.9 1.0 CE D:MET89 3.9 36.0 1.0 CA D:THR74 4.0 21.0 1.0 CG D:ASN88 4.1 22.9 1.0 O D:ASN88 4.3 24.1 1.0 O D:HOH460 4.3 28.8 1.0 NE2 D:GLN92 4.4 28.5 1.0 O D:THR74 4.6 23.4 1.0 C D:ASN88 4.6 24.0 1.0 CA D:ASN88 4.7 22.5 1.0 C D:THR74 4.8 22.1 1.0 N D:GLY73 5.0 22.5 1.0

R.M.Coman, A.H.Robbins, M.A.Fernandez, C.T.Gilliland, A.A.Sochet, M.M.Goodenow, R.Mckenna, B.M.Dunn. The Contribution of Naturally Occurring Polymorphisms in Altering the Biochemical and Structural Characteristics of Hiv-1 Subtype C Protease Biochemistry V. 47 731 2008.
ISSN: ISSN 0006-2960
PubMed: 18092815
DOI: 10.1021/BI7018332