Chlorine in PDB 4cjf: 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: 4cjf 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)	45.36 / 1.90
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	71.498, 71.498, 66.607, 90.00, 90.00, 120.00
R / Rfree (%)	18.557 / 21.037

The binding sites of Chlorine atom in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge (pdb code 4cjf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge, PDB code: 4cjf:

Chlorine binding site 1 out of 1 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:Cl1212 b:74.9 occ:1.00 CE1 A:HIS185 3.5 25.5 1.0 NE2 A:HIS185 3.6 27.2 1.0 ND1 A:HIS185 4.0 25.0 1.0 O B:GLY106 4.0 18.4 1.0 O A:HOH2058 4.0 30.0 1.0 CD2 A:HIS185 4.1 26.8 1.0 CA A:GLY197 4.2 23.6 1.0 O A:HOH2059 4.2 41.1 1.0 C B:TRP108 4.3 20.5 1.0 C B:ARG107 4.3 21.1 1.0 CB A:ASN184 4.3 18.6 1.0 O B:ARG107 4.3 21.4 1.0 CG A:HIS185 4.3 24.9 1.0 O A:ASN184 4.4 21.0 1.0 N B:TRP108 4.4 19.4 1.0 O B:ALA105 4.4 16.3 1.0 O B:TRP108 4.4 21.1 1.0 C B:GLY106 4.4 18.4 1.0 N B:PRO109 4.5 22.3 1.0 CA B:TRP108 4.5 20.1 1.0 C A:ASN184 4.6 20.5 1.0 O A:HOH2056 4.7 18.8 1.0 N B:ARG107 4.8 19.0 1.0 CA B:PRO109 4.9 22.7 1.0 CA B:ARG107 4.9 20.4 1.0 N A:HIS185 5.0 20.5 1.0 CD B:PRO109 5.0 23.0 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