Chlorine in PDB 4cee: 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: 4cee 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)	45.13 / 1.80
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	71.028, 71.028, 66.395, 90.00, 90.00, 120.00
R / Rfree (%)	16.908 / 20.05

The binding sites of Chlorine atom in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge (pdb code 4cee). 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: 4cee:
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:69.1 occ:1.00 CE1 A:HIS185 3.4 20.6 1.0 NE2 A:HIS185 3.5 22.4 1.0 O A:HOH2079 3.6 31.1 1.0 ND1 A:HIS185 3.8 21.4 1.0 CD2 A:HIS185 3.9 21.9 1.0 CG A:HIS185 4.1 19.5 1.0 O A:HOH2080 4.1 33.5 1.0 C B:TRP108 4.2 16.8 1.0 O B:GLY106 4.3 15.6 1.0 CA A:GLY197 4.3 17.6 1.0 N B:PRO109 4.3 18.4 1.0 O B:TRP108 4.4 16.9 1.0 O A:ASN184 4.4 15.7 1.0 CB A:ASN184 4.4 14.0 1.0 O B:ALA105 4.5 13.0 1.0 C B:ARG107 4.5 15.4 1.0 N B:TRP108 4.6 15.2 1.0 O B:ARG107 4.6 17.1 1.0 CA B:TRP108 4.6 16.0 1.0 C A:ASN184 4.6 15.4 1.0 CA B:PRO109 4.6 18.7 1.0 C B:GLY106 4.7 14.2 1.0 O A:HOH2077 4.7 19.6 1.0 CD B:PRO109 4.8 18.1 1.0 CB B:PRO109 4.9 20.4 1.0 N A:HIS185 4.9 15.7 1.0 CA A:HIS185 4.9 17.7 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:Cl1216 b:68.8 occ:1.00 NE2 B:HIS185 3.3 22.4 1.0 CE1 B:HIS185 3.5 20.5 1.0 O B:HOH2060 3.7 29.5 1.0 CD2 B:HIS185 3.7 19.0 1.0 ND1 B:HIS185 3.9 24.8 1.0 CG B:HIS185 4.0 19.3 1.0 O B:HOH2061 4.1 37.2 1.0 O A:GLY106 4.2 15.1 1.0 C A:TRP108 4.3 16.1 1.0 CA B:GLY197 4.3 18.2 1.0 CB B:ASN184 4.3 14.1 1.0 O B:ASN184 4.4 15.0 1.0 N A:PRO109 4.4 17.5 1.0 O A:TRP108 4.4 16.4 1.0 O A:ALA105 4.4 13.5 1.0 C A:ARG107 4.5 15.1 1.0 C B:ASN184 4.5 15.1 1.0 N A:TRP108 4.6 14.6 1.0 C A:GLY106 4.6 14.6 1.0 O A:ARG107 4.6 17.0 1.0 CA A:TRP108 4.6 15.6 1.0 O A:HOH2037 4.7 18.1 1.0 CA A:PRO109 4.7 17.9 1.0 N B:HIS185 4.8 15.3 1.0 CA B:HIS185 4.9 17.4 1.0 CD A:PRO109 4.9 16.8 1.0 N A:ARG107 5.0 13.7 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