Arsenic in PDB 4o55: 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: 4o55 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)	62.12 / 2.24
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.730, 71.730, 65.943, 90.00, 90.00, 120.00
R / Rfree (%)	17.5 / 25.9

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:

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[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid (pdb code 4o55). 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[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid, PDB code: 4o55:
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[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 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[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:As65 b:56.6 occ:1.00 AS A:CAF65 0.0 56.6 1.0 O1 A:CAF65 1.8 53.0 1.0 CE1 A:CAF65 2.0 56.9 1.0 SG A:CAF65 2.2 51.8 1.0 CB A:CAF65 3.1 46.4 1.0 ND2 A:ASN120 3.4 53.5 1.0 N A:CAF65 3.5 43.7 1.0 OD1 A:ASN120 3.6 69.6 1.0 CG A:ASN120 3.7 65.3 1.0 OE1 A:GLU92 3.8 67.9 1.0 CA A:CAF65 3.8 48.7 1.0 O A:HOH409 3.9 50.7 1.0 CD1 A:LEU74 4.1 65.7 1.0 CG A:GLU92 4.1 64.9 1.0 CD A:GLU92 4.1 64.1 1.0 C A:ASP64 4.1 45.4 1.0 OG1 A:THR97 4.5 47.0 1.0 CA A:ASP64 4.7 48.9 1.0 CB A:ASN120 4.8 61.9 1.0 O A:ASP64 4.9 48.3 1.0 OE2 A:GLU92 4.9 61.1 1.0 C A:CAF65 5.0 50.4 1.0

Arsenic binding site 2 out of 2 in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[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 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[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:As130 b:63.0 occ:1.00 AS A:CAF130 0.0 63.0 1.0 O1 A:CAF130 1.8 62.5 1.0 CE1 A:CAF130 2.0 55.4 1.0 SG A:CAF130 2.2 53.2 1.0 CB A:CAF130 3.0 49.8 1.0 N A:GLN137 3.9 0.3 1.0 C A:LYS136 4.2 0.6 1.0 CG2 A:ILE135 4.2 50.8 1.0 CA A:GLN137 4.2 0.1 1.0 O A:ILE135 4.3 58.0 1.0 CA A:CAF130 4.4 51.6 1.0 CB A:GLN137 4.4 0.1 1.0 CA A:LYS136 4.6 0.9 1.0 O A:LYS136 4.6 1.0 1.0 C A:ILE135 4.6 48.7 1.0 CB A:ILE135 4.6 49.7 1.0 O A:HOH440 4.8 76.9 1.0 N A:LYS136 4.8 0.2 1.0 CD2 A:PHE121 4.9 57.3 1.0 N A:CAF130 4.9 46.2 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