Chlorine in PDB 4cjv: 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: 4cjv 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)	35.63 / 1.95
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	71.200, 71.200, 66.760, 90.00, 90.00, 120.00
R / Rfree (%)	19.212 / 20.779

The binding sites of Chlorine atom in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge (pdb code 4cjv). 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: 4cjv:
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:Cl1212 b:32.2 occ:1.00 CL A:IV21212 0.0 32.2 1.0 C3 A:IV21212 1.7 31.9 1.0 C1 A:IV21212 2.7 33.8 1.0 C4 A:IV21212 2.7 31.9 1.0 C2 A:IV21212 3.0 33.9 1.0 O B:GLY106 3.1 17.8 1.0 C B:ARG107 3.4 19.2 1.0 O B:ARG107 3.5 18.7 1.0 C B:GLY106 3.6 18.3 1.0 N B:TRP108 3.7 18.8 1.0 CB A:ASN184 3.8 18.0 1.0 CA B:ARG107 3.8 18.2 1.0 N B:ARG107 3.9 17.7 1.0 C8 A:IV21212 3.9 34.8 1.0 C5 A:IV21212 4.0 31.8 1.0 CE1 A:HIS185 4.0 24.1 1.0 CE2 A:TYR83 4.1 19.1 1.0 CA B:TRP108 4.1 19.5 1.0 C B:TRP108 4.2 20.0 1.0 O B:ALA105 4.3 16.1 1.0 O B:TRP108 4.4 20.5 1.0 ND1 A:HIS185 4.4 23.8 1.0 C6 A:IV21212 4.4 33.2 1.0 ND2 A:ASN184 4.5 16.3 1.0 NE2 A:HIS185 4.5 25.5 1.0 CA A:GLY197 4.5 24.3 1.0 CG A:ASN184 4.6 17.5 1.0 CA B:GLY106 4.6 18.1 1.0 O A:ASN184 4.7 19.8 1.0 N B:PRO109 4.7 21.5 1.0 CD2 A:TYR83 4.7 18.7 1.0 C A:ASN184 4.8 20.1 1.0 CA A:ASN184 4.9 18.9 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:33.6 occ:1.00 CL B:IV21215 0.0 33.6 1.0 C3 B:IV21215 1.7 32.5 1.0 C1 B:IV21215 2.7 35.1 1.0 C4 B:IV21215 2.7 32.9 1.0 C2 B:IV21215 3.0 34.5 1.0 O A:GLY106 3.1 18.2 1.0 C A:ARG107 3.4 19.3 1.0 O A:ARG107 3.6 19.6 1.0 C A:GLY106 3.7 17.5 1.0 N A:TRP108 3.7 19.2 1.0 CB B:ASN184 3.8 17.9 1.0 CA A:ARG107 3.9 17.9 1.0 N A:ARG107 3.9 17.8 1.0 C8 B:IV21215 3.9 35.8 1.0 C5 B:IV21215 4.0 32.7 1.0 NE2 B:HIS185 4.0 24.4 1.0 CE2 B:TYR83 4.1 17.5 1.0 CA A:TRP108 4.1 20.0 1.0 C A:TRP108 4.2 20.1 1.0 CD2 B:HIS185 4.3 22.0 1.0 O A:ALA105 4.4 17.1 1.0 O A:TRP108 4.4 21.4 1.0 C6 B:IV21215 4.4 34.4 1.0 ND2 B:ASN184 4.5 15.1 1.0 CA B:GLY197 4.5 23.8 1.0 CG B:ASN184 4.6 16.9 1.0 O B:ASN184 4.6 19.8 1.0 CE1 B:HIS185 4.7 23.8 1.0 CA A:GLY106 4.7 17.1 1.0 N A:PRO109 4.7 21.7 1.0 CD2 B:TYR83 4.7 18.1 1.0 C B:ASN184 4.8 19.6 1.0 CA B:ASN184 4.9 19.3 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