Chlorine in PDB 4chz: Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge

All present enzymatic activity of Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge:
2.7.7.7;

The structure of Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge, PDB code: 4chz was solved by T.S.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.33 / 1.80
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	71.160, 71.160, 66.790, 90.00, 90.00, 120.00
R / Rfree (%)	17.821 / 19.452

The structure of Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Chlorine atom in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge (pdb code 4chz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge, PDB code: 4chz:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1215 b:51.8 occ:1.00 N A:GLU92 3.2 26.4 0.5 N A:GLU92 3.2 26.2 0.5 CG2 A:VAL72 3.7 27.3 1.0 CA A:ALA91 3.9 30.6 1.0 CB A:GLU92 4.0 26.8 0.5 CB A:GLU92 4.0 26.4 0.5 C A:ALA91 4.0 26.8 1.0 CA A:GLU92 4.1 26.7 0.5 CA A:GLU92 4.1 26.2 0.5 CB A:ALA91 4.1 31.7 1.0 NE2 A:HIS67 4.2 34.3 1.0 O A:GLU92 4.4 31.4 0.5 C A:GLU92 4.7 27.0 0.5 O A:GLU92 4.8 29.5 0.5 C A:GLU92 4.8 26.3 0.5 CB A:VAL72 4.9 25.3 1.0 CD2 A:HIS67 5.0 33.5 1.0

Chlorine binding site 2 out of 3 in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1216 b:64.6 occ:1.00 NZ B:LYS173 3.5 35.3 1.0 CE B:LYS173 3.6 32.0 1.0 OE1 A:GLU96 3.6 22.1 1.0 CD A:GLU96 3.8 24.5 1.0 CB A:TYR99 3.9 15.5 1.0 OE2 A:GLU96 3.9 27.7 1.0 CG A:TYR99 4.1 15.9 1.0 CD2 A:TYR99 4.1 16.6 1.0 CG A:GLN95 4.1 23.3 0.5 O A:GLN95 4.2 18.7 0.5 O A:GLN95 4.2 18.6 0.5 CA A:GLU96 4.4 17.6 1.0 O A:HOH2013 4.4 16.0 1.0 O A:HOH2024 4.5 23.3 1.0 C A:GLN95 4.6 18.8 0.5 C A:GLN95 4.6 18.6 0.5 O B:HOH2062 4.7 36.9 1.0 N A:GLU96 4.7 17.9 1.0 CG A:GLU96 4.7 21.2 1.0 O A:HOH2026 4.7 28.9 1.0 CD1 A:TYR99 4.8 15.9 1.0 CD A:GLN95 4.8 25.4 0.5 NE2 A:GLN95 4.9 27.6 0.5 CE2 A:TYR99 4.9 17.1 1.0

Chlorine binding site 3 out of 3 in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1218 b:53.4 occ:1.00 N B:GLU92 3.2 27.2 0.5 N B:GLU92 3.2 26.3 0.5 CG2 B:VAL72 3.7 26.9 1.0 CB B:GLU92 3.8 28.0 0.5 CB B:GLU92 3.9 25.4 0.5 CA B:ALA91 4.0 31.0 1.0 CA B:GLU92 4.0 27.4 0.5 C B:ALA91 4.1 27.3 1.0 CA B:GLU92 4.1 25.9 0.5 NE2 B:HIS67 4.1 34.5 1.0 CB B:ALA91 4.2 32.9 1.0 O B:GLU92 4.3 29.8 0.5 C B:GLU92 4.7 26.8 0.5 O B:GLU92 4.8 28.7 0.5 C B:GLU92 4.8 25.9 0.5 CB B:VAL72 4.9 24.8 1.0 CD2 B:HIS67 4.9 33.1 1.0

T.S.Peat, O.Dolezal, J.Newman, D.Mobley, J.J.Deadman. Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge. J.Comput.Aided Mol.Des. V. 28 347 2014.
ISSN: ISSN 0920-654X
PubMed: 24532034
DOI: 10.1007/S10822-014-9721-7