Chlorine in PDB 4ck1: 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: 4ck1 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)	45.04 / 1.75
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	70.586, 70.586, 66.673, 90.00, 90.00, 120.00
R / Rfree (%)	17.297 / 18.531

The binding sites of Chlorine atom in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge (pdb code 4ck1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge, PDB code: 4ck1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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:45.5 occ:1.00 N A:GLU92 3.1 22.2 1.0 CG2 A:VAL72 3.7 24.9 1.0 CA A:ALA91 3.9 24.1 1.0 CB A:ALA91 3.9 25.3 1.0 CB A:GLU92 3.9 21.7 1.0 C A:ALA91 4.0 22.3 1.0 CA A:GLU92 4.0 22.0 1.0 NE2 A:HIS67 4.2 34.6 1.0 O A:GLU92 4.2 27.1 1.0 C A:GLU92 4.6 22.7 1.0 CD2 A:HIS67 5.0 33.4 1.0 CB A:VAL72 5.0 22.1 1.0

Chlorine binding site 2 out of 2 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 B:Cl1217 b:43.1 occ:1.00 N B:GLU92 3.1 22.0 1.0 CG2 B:VAL72 3.7 26.0 1.0 CA B:ALA91 3.9 24.6 1.0 CB B:ALA91 3.9 25.6 1.0 CB B:GLU92 3.9 22.4 1.0 C B:ALA91 4.0 22.7 1.0 CA B:GLU92 4.0 21.8 1.0 O B:GLU92 4.2 27.5 1.0 NE2 B:HIS67 4.2 35.1 1.0 C B:GLU92 4.6 22.7 1.0 CD2 B:HIS67 5.0 33.5 1.0 CB B:VAL72 5.0 23.2 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