Arsenic in PDB 8bv2: Biological and Structural Analysis of New Potent Integrase-Ledgf Allosteric Hiv-1 Inhibitors

The structure of Biological and Structural Analysis of New Potent Integrase-Ledgf Allosteric Hiv-1 Inhibitors, PDB code: 8bv2 was solved by M.Ruff, R.Benarous, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.97 / 2.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.57, 72.57, 65.965, 90, 90, 120
R / Rfree (%)	19.6 / 22.6

The structure of Biological and Structural Analysis of New Potent Integrase-Ledgf Allosteric Hiv-1 Inhibitors also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Arsenic atom in the Biological and Structural Analysis of New Potent Integrase-Ledgf Allosteric Hiv-1 Inhibitors (pdb code 8bv2). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Biological and Structural Analysis of New Potent Integrase-Ledgf Allosteric Hiv-1 Inhibitors, PDB code: 8bv2:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Biological and Structural Analysis of New Potent Integrase-Ledgf Allosteric Hiv-1 Inhibitors


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Biological and Structural Analysis of New Potent Integrase-Ledgf Allosteric Hiv-1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:As65 b:32.8 occ:1.00 AS A:CAS65 0.0 32.8 1.0 CE1 A:CAS65 1.9 34.1 1.0 CE2 A:CAS65 2.0 27.6 1.0 SG A:CAS65 2.2 26.1 1.0 CB A:CAS65 3.2 24.5 1.0 N A:CAS65 3.5 23.7 1.0 OD1 A:ASN120 3.5 33.2 1.0 MG A:MG302 3.6 39.0 1.0 ND2 A:ASN120 3.6 22.6 1.0 O A:HOH402 3.6 35.8 1.0 CG A:ASN120 3.7 33.4 1.0 CA A:CAS65 3.8 24.9 1.0 OE2 A:GLU92 4.0 35.1 1.0 C A:ASP64 4.0 26.7 1.0 CG A:GLU92 4.2 32.5 1.0 O A:HOH450 4.5 36.3 1.0 CD A:GLU92 4.6 35.4 1.0 CA A:ASP64 4.6 25.6 1.0 OG1 A:THR97 4.6 21.4 1.0 CB A:ASN120 4.6 27.9 1.0 O A:ASP64 4.6 26.0 1.0 CB A:GLU92 4.8 34.5 1.0 CG A:LEU74 5.0 30.9 1.0

Arsenic binding site 2 out of 2 in the Biological and Structural Analysis of New Potent Integrase-Ledgf Allosteric Hiv-1 Inhibitors


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Biological and Structural Analysis of New Potent Integrase-Ledgf Allosteric Hiv-1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:As130 b:38.4 occ:1.00 AS A:CAS130 0.0 38.4 1.0 CE2 A:CAS130 2.0 30.9 1.0 CE1 A:CAS130 2.0 35.7 1.0 SG A:CAS130 2.2 25.4 1.0 CB A:CAS130 3.1 22.1 1.0 CG2 A:ILE135 4.2 24.7 1.0 N A:GLN137 4.3 37.0 1.0 C A:LYS136 4.4 32.8 1.0 O A:ILE135 4.4 28.8 1.0 CA A:GLN137 4.5 37.9 1.0 CB A:GLN137 4.5 40.4 1.0 CA A:CAS130 4.5 19.3 1.0 O A:LYS136 4.5 32.0 1.0 O A:HOH431 4.7 33.1 1.0 CB A:ILE135 4.7 23.9 1.0 C A:ILE135 4.7 29.1 1.0 CG1 A:VAL126 4.9 25.9 1.0 CA A:LYS136 4.9 34.3 1.0 CD2 A:PHE121 5.0 30.7 1.0

M.Ruff, R.Benarous. Biological and Structural Analysis of New Potent Integrase-Ledgf Allosteric Hiv-1 Inhibitors To Be Published.