Arsenic in PDB 5oi2: Dissociation of Biochemical and Antiretroviral Activities of Integrase-Ledgf Allosteric Inhibitors Revealed By Resistance of A125 Polymorphic Hiv-1

The structure of Dissociation of Biochemical and Antiretroviral Activities of Integrase-Ledgf Allosteric Inhibitors Revealed By Resistance of A125 Polymorphic Hiv-1, PDB code: 5oi2 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)	45.37 / 2.20
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.194, 72.194, 65.935, 90.00, 90.00, 120.00
R / Rfree (%)	17.4 / 22

The structure of Dissociation of Biochemical and Antiretroviral Activities of Integrase-Ledgf Allosteric Inhibitors Revealed By Resistance of A125 Polymorphic Hiv-1 also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Arsenic atom in the Dissociation of Biochemical and Antiretroviral Activities of Integrase-Ledgf Allosteric Inhibitors Revealed By Resistance of A125 Polymorphic Hiv-1 (pdb code 5oi2). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Dissociation of Biochemical and Antiretroviral Activities of Integrase-Ledgf Allosteric Inhibitors Revealed By Resistance of A125 Polymorphic Hiv-1, PDB code: 5oi2:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Dissociation of Biochemical and Antiretroviral Activities of Integrase-Ledgf Allosteric Inhibitors Revealed By Resistance of A125 Polymorphic Hiv-1


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Dissociation of Biochemical and Antiretroviral Activities of Integrase-Ledgf Allosteric Inhibitors Revealed By Resistance of A125 Polymorphic Hiv-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:As65 b:56.3 occ:1.00 AS A:CAS65 0.0 56.3 1.0 CE1 A:CAS65 2.0 50.7 1.0 CE2 A:CAS65 2.0 49.0 1.0 SG A:CAS65 2.3 52.9 1.0 CB A:CAS65 3.0 51.3 1.0 N A:CAS65 3.4 39.0 1.0 ND2 A:ASN120 3.6 48.0 1.0 OD1 A:ASN120 3.6 52.2 1.0 CG A:ASN120 3.7 49.1 1.0 CA A:CAS65 3.7 45.6 1.0 OE1 A:GLU92 3.9 71.5 1.0 CG A:GLU92 4.0 59.6 1.0 C A:ASP64 4.1 41.4 1.0 MG A:MG301 4.1 60.6 1.0 CD A:GLU92 4.2 61.7 1.0 O A:HOH422 4.4 72.5 1.0 CA A:ASP64 4.6 42.5 1.0 OG1 A:THR97 4.6 35.2 1.0 O A:ASP64 4.7 37.5 1.0 CB A:ASN120 4.7 45.3 1.0 CG A:LEU74 4.9 50.3 1.0

Arsenic binding site 2 out of 2 in the Dissociation of Biochemical and Antiretroviral Activities of Integrase-Ledgf Allosteric Inhibitors Revealed By Resistance of A125 Polymorphic Hiv-1


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Dissociation of Biochemical and Antiretroviral Activities of Integrase-Ledgf Allosteric Inhibitors Revealed By Resistance of A125 Polymorphic Hiv-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:As130 b:55.9 occ:1.00 AS A:CAS130 0.0 55.9 1.0 CE2 A:CAS130 2.0 55.1 1.0 CE1 A:CAS130 2.0 59.9 1.0 SG A:CAS130 2.3 41.8 1.0 CB A:CAS130 3.1 37.5 1.0 N A:GLN137 4.2 53.6 1.0 CG2 A:ILE135 4.2 40.0 1.0 O A:ILE135 4.3 43.8 1.0 C A:LYS136 4.3 47.4 1.0 CB A:GLN137 4.3 68.8 1.0 O A:LYS136 4.5 41.8 1.0 CA A:CAS130 4.5 33.9 1.0 CA A:GLN137 4.6 63.9 1.0 CB A:ILE135 4.7 38.9 1.0 C A:ILE135 4.7 40.2 1.0 O A:HOH419 4.7 56.5 1.0 CA A:LYS136 4.9 50.7 1.0 CG1 A:VAL126 4.9 36.1 1.0 CD2 A:PHE121 4.9 44.6 1.0 N A:LYS136 5.0 47.4 1.0

D.Bonnard, E.Le Rouzic, S.Eiler, C.Amadori, I.Orlov, J.M.Bruneau, J.Brias, J.Barbion, F.Chevreuil, D.Spehner, S.Chasset, B.Ledoussal, F.Moreau, A.Saib, B.P.Klaholz, S.Emiliani, M.Ruff, A.Zamborlini, R.Benarous. Structure-Function Analyses Unravel Distinct Effects of Allosteric Inhibitors of Hiv-1 Integrase on Viral Maturation and Integration. J. Biol. Chem. V. 293 6172 2018.
ISSN: ESSN 1083-351X
PubMed: 29507092
DOI: 10.1074/JBC.M117.816793