Chlorine in PDB 4o5b: Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid

The structure of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid, PDB code: 4o5b was solved by L.Feng, M.Kvaratskhelia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.40 / 2.37
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.049, 72.049, 66.181, 90.00, 90.00, 120.00
R / Rfree (%)	18.5 / 23.3

The structure of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid also contains other interesting chemical elements:

Arsenic

(As)

2 atoms

The binding sites of Chlorine atom in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid (pdb code 4o5b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid, PDB code: 4o5b:

Chlorine binding site 1 out of 1 in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:0.6 occ:1.00 CL A:LF9301 0.0 0.6 1.0 C32 A:LF9301 1.8 0.2 1.0 C31 A:LF9301 2.7 0.5 1.0 C30 A:LF9301 2.8 0.0 1.0 OG1 A:THR124 3.6 67.9 1.0 C29 A:LF9301 4.0 0.6 1.0 C27 A:LF9301 4.1 98.2 1.0 C26 A:LF9301 4.6 0.0 1.0 CG2 A:THR124 4.6 64.0 1.0 CB A:THR124 4.7 67.7 1.0

A.Sharma, A.Slaughter, N.Jena, L.Feng, J.J.Kessl, H.J.Fadel, N.Malani, F.Male, L.Wu, E.Poeschla, F.D.Bushman, J.R.Fuchs, M.Kvaratskhelia. A New Class of Multimerization Selective Inhibitors of Hiv-1 Integrase. Plos Pathog. V. 10 04171 2014.
ISSN: ISSN 1553-7366
PubMed: 24874515
DOI: 10.1371/JOURNAL.PPAT.1004171