Bromine in PDB 4cjw: 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: 4cjw 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)	18.91 / 1.95
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	71.474, 71.474, 66.833, 90.00, 90.00, 120.00
R / Rfree (%)	17.551 / 19.739

The binding sites of Bromine atom in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge (pdb code 4cjw). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge, PDB code: 4cjw:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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:Br1215 b:30.4 occ:0.80 BR8 A:CBJ1215 0.0 30.4 0.8 C7 A:CBJ1215 1.9 34.9 0.8 C6 A:CBJ1215 2.7 38.3 0.8 C9 A:CBJ1215 2.9 37.0 0.8 CB B:TRP132 3.6 24.0 1.0 CG B:TRP132 3.7 23.9 1.0 CA B:ALA129 3.8 23.2 1.0 CE A:MET178 3.8 28.9 1.0 CD2 B:LEU102 3.9 23.5 1.0 C5 A:CBJ1215 3.9 41.3 0.8 CD1 B:LEU102 4.0 23.7 1.0 CD2 B:TRP132 4.0 22.3 1.0 CB B:ALA129 4.0 24.1 1.0 CE3 B:TRP132 4.1 23.9 1.0 C10 A:CBJ1215 4.2 40.1 0.8 CG B:LEU102 4.3 23.4 1.0 O B:ALA129 4.3 21.1 1.0 CB B:LEU102 4.3 21.9 1.0 CD1 B:TRP132 4.5 23.5 1.0 C11 A:CBJ1215 4.5 41.4 0.8 C B:ALA129 4.6 23.3 1.0 CG A:MET178 4.7 24.9 1.0 O A:HOH2049 4.8 54.0 1.0 N B:ALA129 4.8 23.7 1.0 CE2 B:TRP132 4.8 21.8 1.0 O B:ALA128 4.8 24.3 1.0 CA B:TRP132 5.0 24.1 1.0

Bromine binding site 2 out of 4 in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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 A:Br1216 b:42.0 occ:0.60 BR8 A:CBJ1216 0.0 42.0 0.6 C7 A:CBJ1216 1.9 42.4 0.6 C6 A:CBJ1216 2.8 42.7 0.6 C9 A:CBJ1216 2.9 41.4 0.6 CG A:LEU158 3.2 38.7 0.7 CD2 A:LEU158 3.4 38.1 0.7 ND1 A:HIS183 3.4 34.9 1.0 CG A:HIS183 3.7 31.8 1.0 N A:LEU158 3.7 33.0 0.3 N A:LEU158 3.7 36.0 0.7 CA A:LEU158 3.7 30.1 0.3 CA A:LEU158 3.8 34.5 0.7 CB A:LEU158 3.8 28.1 0.3 CB A:HIS183 3.8 28.0 1.0 CB A:LEU158 3.9 36.2 0.7 C5 A:CBJ1216 4.0 43.7 0.6 CD1 A:ILE161 4.1 37.4 1.0 O A:MET154 4.1 37.1 1.0 C10 A:CBJ1216 4.2 42.9 0.6 CE1 A:HIS183 4.2 35.5 1.0 CD1 A:LEU158 4.2 25.8 0.3 CG A:GLU157 4.2 46.7 1.0 C A:GLU157 4.3 35.9 1.0 CB A:GLU157 4.3 42.2 1.0 CD1 A:LEU158 4.3 39.4 0.7 CD1 A:ILE84 4.5 26.8 1.0 CD2 A:HIS183 4.5 29.8 1.0 CG A:MET154 4.5 46.5 1.0 CG A:LEU158 4.6 26.0 0.3 C11 A:CBJ1216 4.6 44.1 0.6 O A:GLU157 4.7 34.4 1.0 NE2 A:HIS183 4.8 31.9 1.0 CA A:GLU157 4.9 37.9 1.0

Bromine binding site 3 out of 4 in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1217 b:31.1 occ:0.80 BR8 B:CBJ1217 0.0 31.1 0.8 C7 B:CBJ1217 1.9 36.6 0.8 C6 B:CBJ1217 2.7 39.7 0.8 C9 B:CBJ1217 2.9 39.5 0.8 CB A:TRP132 3.6 24.3 1.0 CG A:TRP132 3.7 24.0 1.0 CE B:MET178 3.8 29.7 1.0 CA A:ALA129 3.8 23.5 1.0 CD2 A:LEU102 3.9 23.5 1.0 C5 B:CBJ1217 3.9 42.1 0.8 CD2 A:TRP132 4.0 22.1 1.0 CD1 A:LEU102 4.0 23.3 1.0 CB A:ALA129 4.0 24.4 1.0 CE3 A:TRP132 4.2 24.1 1.0 C10 B:CBJ1217 4.2 42.1 0.8 CG A:LEU102 4.3 23.3 1.0 CB A:LEU102 4.4 21.4 1.0 O A:ALA129 4.4 21.8 1.0 CD1 A:TRP132 4.5 23.1 1.0 C11 B:CBJ1217 4.6 43.0 0.8 C A:ALA129 4.6 23.7 1.0 CG B:MET178 4.7 25.2 1.0 O A:HOH2030 4.7 50.9 1.0 N A:ALA129 4.8 23.3 1.0 CE2 A:TRP132 4.8 22.2 1.0 O A:ALA128 4.8 23.7 1.0 CA A:TRP132 5.0 23.8 1.0

Bromine binding site 4 out of 4 in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1218 b:43.2 occ:0.60 BR8 B:CBJ1218 0.0 43.2 0.6 C7 B:CBJ1218 1.9 43.8 0.6 C6 B:CBJ1218 2.8 44.3 0.6 C9 B:CBJ1218 2.9 43.2 0.6 CG B:LEU158 3.2 37.9 0.7 CD2 B:LEU158 3.4 36.9 0.7 ND1 B:HIS183 3.5 35.5 1.0 N B:LEU158 3.7 32.3 0.3 N B:LEU158 3.7 34.8 0.7 CA B:LEU158 3.7 30.0 0.3 CG B:HIS183 3.7 31.8 1.0 CA B:LEU158 3.7 33.8 0.7 CB B:HIS183 3.8 28.1 1.0 CB B:LEU158 3.8 28.2 0.3 CB B:LEU158 3.9 35.6 0.7 C5 B:CBJ1218 4.0 45.4 0.6 CD1 B:ILE161 4.1 38.0 1.0 O B:MET154 4.1 36.4 1.0 C10 B:CBJ1218 4.2 44.8 0.6 CG B:GLU157 4.2 46.8 1.0 CE1 B:HIS183 4.2 36.1 1.0 C B:GLU157 4.2 34.9 1.0 CD1 B:LEU158 4.3 26.1 0.3 CB B:GLU157 4.3 42.1 1.0 CD1 B:LEU158 4.3 38.8 0.7 CD1 B:ILE84 4.5 26.2 1.0 CG B:MET154 4.6 48.0 1.0 CD2 B:HIS183 4.6 30.6 1.0 C11 B:CBJ1218 4.6 46.0 0.6 CG B:LEU158 4.6 26.3 0.3 O B:GLU157 4.7 33.4 1.0 NE2 B:HIS183 4.8 32.5 1.0 CA B:GLU157 4.9 36.7 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