Chlorine in PDB 4cez: 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: 4cez 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)	45.27 / 1.70
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	70.778, 70.778, 67.096, 90.00, 90.00, 120.00
R / Rfree (%)	16.804 / 19.261

The binding sites of Chlorine atom in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge (pdb code 4cez). 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: 4cez:
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:Cl1213 b:63.8 occ:1.00 CE1 A:HIS185 3.6 18.6 1.0 NE2 A:HIS185 3.6 19.2 1.0 O A:HOH2107 3.7 26.9 1.0 O A:HOH2108 3.9 33.4 1.0 ND1 A:HIS185 4.0 18.4 1.0 CD2 A:HIS185 4.1 18.9 1.0 CA A:GLY197 4.2 17.8 1.0 C B:TRP108 4.2 13.7 1.0 N B:PRO109 4.3 14.6 1.0 O B:GLY106 4.3 14.0 1.0 CG A:HIS185 4.3 17.5 1.0 O B:TRP108 4.4 12.9 1.0 O A:ASN184 4.4 15.5 1.0 O A:HOH2106 4.4 36.4 1.0 CB A:ASN184 4.5 12.2 1.0 C B:ARG107 4.5 13.2 1.0 N B:TRP108 4.5 13.3 1.0 O B:ARG107 4.6 14.6 1.0 CA B:TRP108 4.6 13.6 1.0 O B:ALA105 4.6 11.9 1.0 CA B:PRO109 4.6 15.4 1.0 O A:HOH2105 4.6 17.6 1.0 O B:HOH2035 4.7 33.7 1.0 CD B:PRO109 4.7 14.7 1.0 C A:ASN184 4.7 14.4 1.0 C B:GLY106 4.8 12.6 1.0 CB B:PRO109 4.8 15.5 1.0 C A:GLY197 4.9 18.5 1.0 N A:GLY197 5.0 17.5 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:Cl1213 b:64.3 occ:1.00 NE2 B:HIS185 3.5 20.3 1.0 CE1 B:HIS185 3.6 18.6 1.0 O B:HOH2080 3.7 28.1 1.0 O B:HOH2081 4.0 34.0 1.0 CD2 B:HIS185 4.0 17.5 1.0 ND1 B:HIS185 4.0 21.8 1.0 C A:TRP108 4.1 13.5 1.0 N A:PRO109 4.2 14.3 1.0 CA B:GLY197 4.2 17.9 1.0 O A:TRP108 4.3 12.8 1.0 CG B:HIS185 4.3 18.2 1.0 O A:GLY106 4.4 13.7 1.0 CA A:PRO109 4.5 15.1 1.0 O B:ASN184 4.5 15.2 1.0 N A:TRP108 4.5 13.1 1.0 CA A:TRP108 4.5 13.1 1.0 O A:ALA105 4.6 11.8 1.0 O A:HOH2050 4.6 33.1 1.0 C A:ARG107 4.6 13.2 1.0 O A:HOH2049 4.6 16.6 1.0 O A:ARG107 4.6 14.8 1.0 CD A:PRO109 4.6 14.4 1.0 CB B:ASN184 4.6 12.4 1.0 CB A:PRO109 4.7 16.2 1.0 C B:ASN184 4.8 14.4 1.0 C A:GLY106 4.8 12.3 1.0 C B:GLY197 5.0 18.9 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