Arsenic in PDB 5oi8: 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: 5oi8 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)	62.93 / 2.35
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.664, 72.664, 66.174, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 24.4

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 5oi8). 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: 5oi8:
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:42.2 occ:1.00 AS A:CAS65 0.0 42.2 1.0 CE1 A:CAS65 1.9 43.9 1.0 CE2 A:CAS65 2.0 42.6 1.0 SG A:CAS65 2.3 40.2 1.0 CB A:CAS65 3.1 41.1 1.0 OE2 A:GLU92 3.5 55.3 1.0 OD1 A:ASN120 3.5 38.0 1.0 N A:CAS65 3.5 33.8 1.0 ND2 A:ASN120 3.7 31.8 1.0 CG A:ASN120 3.7 36.2 1.0 CA A:CAS65 3.9 41.6 1.0 O A:HOH415 3.9 49.1 1.0 MG A:MG301 4.0 51.1 1.0 C A:ASP64 4.1 30.0 1.0 CG A:GLU92 4.2 50.0 1.0 CD A:GLU92 4.2 55.7 1.0 O A:HOH431 4.4 48.4 1.0 OG1 A:THR97 4.5 30.1 1.0 CA A:ASP64 4.6 35.1 1.0 CB A:ASN120 4.7 32.7 1.0 O A:ASP64 4.8 35.3 1.0 O A:HOH408 4.8 32.2 1.0 O A:HOH414 4.9 40.9 1.0 CG A:LEU74 5.0 43.7 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:51.4 occ:1.00 AS A:CAS130 0.0 51.4 1.0 CE2 A:CAS130 1.9 48.5 1.0 CE1 A:CAS130 2.0 52.8 1.0 SG A:CAS130 2.2 36.4 1.0 CB A:CAS130 3.1 32.0 1.0 O A:ILE135 4.2 32.9 1.0 C A:LYS136 4.2 45.8 1.0 CB A:GLN137 4.3 64.0 1.0 CG2 A:ILE135 4.3 37.4 1.0 N A:GLN137 4.3 52.3 1.0 O A:LYS136 4.3 42.4 1.0 CA A:GLN137 4.5 59.8 1.0 CA A:CAS130 4.5 29.4 1.0 CB A:ILE135 4.7 36.2 1.0 C A:ILE135 4.7 38.5 1.0 CA A:LYS136 4.8 51.0 1.0 CG1 A:VAL126 4.9 33.7 1.0 CD2 A:PHE121 4.9 39.1 1.0 O A:VAL126 4.9 33.8 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