Chlorine in PDB 4cfc: 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: 4cfc 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)	35.67 / 1.90
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	71.324, 71.324, 66.442, 90.00, 90.00, 120.00
R / Rfree (%)	18.22 / 21.978

The binding sites of Chlorine atom in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge (pdb code 4cfc). 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: 4cfc:
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:71.4 occ:1.00 CE1 A:HIS185 3.4 24.2 1.0 NE2 A:HIS185 3.5 24.4 1.0 O A:HOH2060 3.8 33.2 1.0 ND1 A:HIS185 3.9 22.3 1.0 CD2 A:HIS185 4.0 25.2 1.0 O A:HOH2061 4.0 32.3 1.0 C B:TRP108 4.0 16.5 1.0 N B:PRO109 4.2 18.8 1.0 CG A:HIS185 4.2 21.1 1.0 O B:TRP108 4.3 17.4 1.0 O B:GLY106 4.3 14.8 1.0 CA A:GLY197 4.4 19.3 1.0 O B:ALA105 4.4 12.1 1.0 N B:TRP108 4.5 14.8 1.0 CA B:TRP108 4.5 16.2 1.0 CA B:PRO109 4.5 19.9 1.0 O A:ASN184 4.5 18.5 1.0 C B:ARG107 4.5 15.6 1.0 O A:HOH2058 4.5 37.9 1.0 O A:HOH2057 4.5 18.4 1.0 CB A:ASN184 4.6 15.9 1.0 O B:ARG107 4.6 17.1 1.0 CD B:PRO109 4.7 18.3 1.0 CB B:PRO109 4.7 21.4 1.0 C B:GLY106 4.8 14.8 1.0 C A:ASN184 4.8 17.9 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:Cl1215 b:65.3 occ:1.00 CE1 B:HIS185 3.5 21.3 1.0 NE2 B:HIS185 3.5 25.3 1.0 O B:HOH2046 3.7 34.2 1.0 O B:HOH2047 3.8 37.0 1.0 C A:TRP108 3.9 16.8 1.0 N A:PRO109 3.9 19.1 1.0 ND1 B:HIS185 4.0 26.9 1.0 CD2 B:HIS185 4.0 20.9 1.0 O A:TRP108 4.1 17.5 1.0 CA A:PRO109 4.2 19.6 1.0 CG B:HIS185 4.3 22.5 1.0 O A:HOH2028 4.4 17.4 1.0 O B:HOH2045 4.4 42.7 1.0 CA A:TRP108 4.4 16.0 1.0 O A:ALA105 4.4 11.5 1.0 CB A:PRO109 4.4 21.3 1.0 CD A:PRO109 4.4 19.1 1.0 N A:TRP108 4.5 15.3 1.0 O A:GLY106 4.6 14.2 1.0 CA B:GLY197 4.6 19.7 1.0 C A:ARG107 4.6 16.1 1.0 O A:ARG107 4.7 17.7 1.0 O A:HOH2029 4.7 35.3 1.0 O B:ASN184 4.8 17.2 1.0 CB B:ASN184 4.9 16.2 1.0 C A:GLY106 4.9 15.1 1.0 CG A:PRO109 5.0 20.4 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