Arsenic in PDB 4o0j: Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[4-(4-Chlorophenyl)-6-(3,4-Dimethylphenyl)- 2,5-Dimethylpyridin-3-Yl]Ethanoic Acid

The structure of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[4-(4-Chlorophenyl)-6-(3,4-Dimethylphenyl)- 2,5-Dimethylpyridin-3-Yl]Ethanoic Acid, PDB code: 4o0j 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)	62.55 / 2.05
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.223, 72.223, 65.227, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 23.2

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

Chlorine

(Cl)

1 atom

The binding sites of Arsenic atom in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[4-(4-Chlorophenyl)-6-(3,4-Dimethylphenyl)- 2,5-Dimethylpyridin-3-Yl]Ethanoic Acid (pdb code 4o0j). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[4-(4-Chlorophenyl)-6-(3,4-Dimethylphenyl)- 2,5-Dimethylpyridin-3-Yl]Ethanoic Acid, PDB code: 4o0j:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[4-(4-Chlorophenyl)-6-(3,4-Dimethylphenyl)- 2,5-Dimethylpyridin-3-Yl]Ethanoic Acid


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[4-(4-Chlorophenyl)-6-(3,4-Dimethylphenyl)- 2,5-Dimethylpyridin-3-Yl]Ethanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:As65 b:45.3 occ:1.00 AS A:CAF65 0.0 45.3 1.0 O1 A:CAF65 1.8 51.2 1.0 CE1 A:CAF65 2.0 39.8 1.0 SG A:CAF65 2.3 39.7 1.0 CB A:CAF65 3.1 35.9 1.0 OD1 A:ASN120 3.3 41.2 1.0 ND2 A:ASN120 3.5 35.2 1.0 N A:CAF65 3.5 34.9 1.0 CG A:ASN120 3.6 48.6 1.0 O A:HOH420 3.7 38.5 1.0 CA A:CAF65 3.8 38.1 1.0 OE1 A:GLU92 4.0 53.9 1.0 CG A:GLU92 4.1 48.7 1.0 CD1 A:LEU74 4.1 55.4 1.0 C A:ASP64 4.1 37.6 1.0 CD A:GLU92 4.5 54.6 1.0 OG1 A:THR97 4.5 34.8 1.0 CB A:ASN120 4.7 39.0 1.0 O A:HOH442 4.7 45.0 1.0 CA A:ASP64 4.8 37.8 1.0 O A:ASP64 4.8 41.0 1.0 O A:HOH413 4.9 40.3 1.0 CD2 A:LEU63 5.0 66.4 1.0

Arsenic binding site 2 out of 2 in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[4-(4-Chlorophenyl)-6-(3,4-Dimethylphenyl)- 2,5-Dimethylpyridin-3-Yl]Ethanoic Acid


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[4-(4-Chlorophenyl)-6-(3,4-Dimethylphenyl)- 2,5-Dimethylpyridin-3-Yl]Ethanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:As130 b:47.6 occ:1.00 AS A:CAF130 0.0 47.6 1.0 O1 A:CAF130 1.8 51.9 1.0 CE1 A:CAF130 2.0 42.1 1.0 SG A:CAF130 2.2 38.7 1.0 CB A:CAF130 3.0 30.4 1.0 N A:GLN137 3.9 53.0 1.0 CB A:GLN137 4.1 61.2 1.0 C A:LYS136 4.1 51.9 1.0 CG2 A:ILE135 4.1 37.7 1.0 O A:ILE135 4.2 39.3 1.0 CA A:GLN137 4.3 59.7 1.0 CA A:CAF130 4.3 32.8 1.0 O A:LYS136 4.4 38.5 1.0 CB A:ILE135 4.5 35.9 1.0 CA A:LYS136 4.6 49.6 1.0 C A:ILE135 4.6 40.0 1.0 O A:HOH447 4.8 55.9 1.0 CG A:GLN137 4.8 66.1 1.0 N A:LYS136 4.8 48.8 1.0 CD2 A:PHE121 4.9 47.2 1.0 CG1 A:VAL126 4.9 35.4 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