Chlorine in PDB 4cer: 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: 4cer 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)	35.29 / 1.70
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	70.580, 70.580, 66.630, 90.00, 90.00, 120.00
R / Rfree (%)	16.806 / 20.067

The binding sites of Chlorine atom in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge (pdb code 4cer). 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: 4cer:
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:Cl1214 b:65.2 occ:1.00 CE1 A:HIS185 3.5 21.7 1.0 NE2 A:HIS185 3.6 22.2 1.0 O A:HOH2093 3.9 28.9 1.0 ND1 A:HIS185 3.9 21.6 1.0 CD2 A:HIS185 4.1 22.0 1.0 O B:GLY106 4.1 16.2 1.0 C B:TRP108 4.2 15.5 1.0 O A:HOH2094 4.2 37.1 1.0 CG A:HIS185 4.3 20.3 1.0 CA A:GLY197 4.3 19.0 1.0 N B:PRO109 4.3 16.4 1.0 O B:TRP108 4.4 14.8 1.0 CB A:ASN184 4.4 13.8 1.0 O A:ASN184 4.4 16.5 1.0 O B:ALA105 4.4 13.3 1.0 C B:ARG107 4.5 16.0 1.0 N B:TRP108 4.5 14.7 1.0 O B:ARG107 4.5 18.1 1.0 C B:GLY106 4.6 14.6 1.0 CA B:TRP108 4.6 15.2 1.0 O A:HOH2089 4.6 18.6 1.0 C A:ASN184 4.6 16.0 1.0 CA B:PRO109 4.7 17.2 1.0 CD B:PRO109 4.8 16.6 1.0 N B:ARG107 4.9 14.6 1.0 CB B:PRO109 5.0 18.0 1.0 N A:HIS185 5.0 16.2 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:Cl1214 b:65.1 occ:1.00 NE2 B:HIS185 3.4 23.6 1.0 CE1 B:HIS185 3.6 20.0 1.0 O B:HOH2070 3.8 30.4 1.0 CD2 B:HIS185 3.8 19.6 1.0 O A:HOH2042 3.8 42.7 1.0 ND1 B:HIS185 4.1 23.2 1.0 O A:GLY106 4.2 16.0 1.0 C A:TRP108 4.2 15.8 1.0 CG B:HIS185 4.2 19.7 1.0 O B:HOH2071 4.2 38.7 1.0 CA B:GLY197 4.3 19.5 1.0 N A:PRO109 4.3 16.8 1.0 O A:TRP108 4.3 15.8 1.0 O B:ASN184 4.4 16.2 1.0 CB B:ASN184 4.4 14.7 1.0 O A:ALA105 4.4 14.0 1.0 O A:ARG107 4.5 17.1 1.0 C A:ARG107 4.5 15.4 1.0 N A:TRP108 4.5 14.8 1.0 CA A:TRP108 4.6 15.3 1.0 C A:GLY106 4.6 14.4 1.0 O A:HOH2041 4.6 20.1 1.0 CA A:PRO109 4.7 17.4 1.0 C B:ASN184 4.7 16.2 1.0 CD A:PRO109 4.8 16.8 1.0 CB A:PRO109 4.9 17.8 1.0 N B:HIS185 5.0 15.9 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