Chlorine in PDB 4cje: 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: 4cje 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)	45.35 / 1.90
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	71.220, 71.220, 66.783, 90.00, 90.00, 120.00
R / Rfree (%)	17.258 / 19.457

The binding sites of Chlorine atom in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge (pdb code 4cje). 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: 4cje:
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 B:Cl1213 b:59.2 occ:1.00 NE2 A:HIS185 3.6 22.7 1.0 CE1 A:HIS185 3.6 21.5 1.0 C B:TRP108 3.7 19.1 1.0 N B:PRO109 3.8 21.4 1.0 O A:HOH2063 4.0 34.9 1.0 O B:TRP108 4.0 19.0 1.0 CA B:PRO109 4.1 22.9 1.0 CD2 A:HIS185 4.2 22.7 1.0 ND1 A:HIS185 4.2 21.2 1.0 CA B:TRP108 4.2 18.6 1.0 CD B:PRO109 4.3 22.7 1.0 N B:TRP108 4.3 18.0 1.0 O A:HOH2061 4.3 18.5 1.0 CB B:PRO109 4.4 24.7 1.0 O B:ALA105 4.4 14.8 1.0 C B:ARG107 4.5 18.4 1.0 O A:HOH2062 4.5 44.3 1.0 CG A:HIS185 4.5 20.8 1.0 O B:GLY106 4.5 16.8 1.0 O B:ARG107 4.6 19.7 1.0 CA A:GLY197 4.6 22.1 1.0 O A:ASN184 4.8 19.2 1.0 CG B:PRO109 4.9 23.8 1.0 C B:GLY106 4.9 17.6 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:69.9 occ:1.00 NE2 B:HIS185 3.3 23.1 1.0 CE1 B:HIS185 3.4 22.8 1.0 O B:HOH2043 3.8 36.7 1.0 CD2 B:HIS185 3.9 21.1 1.0 ND1 B:HIS185 4.0 24.7 1.0 O B:HOH2044 4.0 43.5 1.0 C A:TRP108 4.0 19.6 1.0 N A:PRO109 4.1 21.8 1.0 O A:TRP108 4.2 19.6 1.0 CG B:HIS185 4.2 22.0 1.0 CA A:PRO109 4.3 23.7 1.0 O A:ALA105 4.4 15.2 1.0 O A:HOH2031 4.4 21.3 1.0 O A:GLY106 4.5 17.6 1.0 CA A:TRP108 4.5 18.9 1.0 N A:TRP108 4.5 18.2 1.0 CA B:GLY197 4.6 22.3 1.0 CD A:PRO109 4.6 23.2 1.0 O B:ASN184 4.6 19.5 1.0 CB A:PRO109 4.6 25.2 1.0 C A:ARG107 4.6 18.5 1.0 O A:HOH2032 4.7 38.1 1.0 O A:ARG107 4.7 20.0 1.0 CB B:ASN184 4.8 16.2 1.0 C A:GLY106 4.9 17.2 1.0 C B:ASN184 4.9 18.4 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