Arsenic in PDB 5oi3: 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: 5oi3 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)	36.18 / 2.30
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.363, 72.363, 65.819, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 27.2

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)

1 atom

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 5oi3). 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: 5oi3:
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:46.4 occ:1.00 AS A:CAS65 0.0 46.4 1.0 CE1 A:CAS65 1.9 47.7 1.0 CE2 A:CAS65 2.0 41.4 1.0 SG A:CAS65 2.3 40.5 1.0 CB A:CAS65 3.0 43.0 1.0 OD1 A:ASN120 3.5 38.3 1.0 ND2 A:ASN120 3.5 34.5 1.0 N A:CAS65 3.5 37.2 1.0 OE2 A:GLU92 3.6 64.5 1.0 CG A:ASN120 3.6 38.0 1.0 CA A:CAS65 3.9 41.6 1.0 CD A:GLU92 4.0 59.4 1.0 MG A:MG301 4.1 55.9 1.0 O A:HOH413 4.1 49.6 1.0 CG A:GLU92 4.1 52.6 1.0 C A:ASP64 4.2 37.6 1.0 CB A:ASN120 4.6 34.6 1.0 O A:HOH419 4.6 0.9 1.0 OG1 A:THR97 4.6 28.6 1.0 CA A:ASP64 4.7 38.9 1.0 O A:HOH448 4.8 55.1 1.0 O A:ASP64 4.8 39.1 1.0 OE1 A:GLU92 4.9 63.7 1.0 O A:HOH418 4.9 35.7 1.0 O A:HOH408 5.0 41.4 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:54.4 occ:1.00 AS A:CAS130 0.0 54.4 1.0 CE1 A:CAS130 2.0 59.8 1.0 CE2 A:CAS130 2.0 47.8 1.0 SG A:CAS130 2.3 34.9 1.0 CB A:CAS130 3.1 28.5 1.0 CG2 A:ILE135 4.2 35.5 1.0 O A:ILE135 4.2 29.9 1.0 N A:GLN137 4.3 50.9 1.0 C A:LYS136 4.4 43.5 1.0 CA A:CAS130 4.5 28.0 1.0 O A:LYS136 4.5 41.7 1.0 CA A:GLN137 4.7 63.5 1.0 C A:ILE135 4.7 34.4 1.0 CB A:ILE135 4.7 34.2 1.0 CG1 A:VAL126 4.8 30.6 1.0 CB A:GLN137 4.8 68.1 1.0 O A:HOH410 4.9 48.7 1.0 CA A:LYS136 4.9 48.8 1.0 CD2 A:PHE121 4.9 37.6 1.0 N A:LYS136 5.0 40.6 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