Arsenic in PDB 5hrs: Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002

The structure of Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002, PDB code: 5hrs was solved by R.T.Nolte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	17.86 / 1.86
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.517, 72.517, 65.693, 90.00, 90.00, 120.00
R / Rfree (%)	19.9 / 21.6

The structure of Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Arsenic atom in the Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002 (pdb code 5hrs). 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 Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002, PDB code: 5hrs:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002 within 5.0Å range: probe atom residue distance (Å) B Occ A:As301 b:37.8 occ:1.00 AS A:CAC301 0.0 37.8 1.0 C2 A:CAC301 1.9 35.5 1.0 C1 A:CAC301 2.0 36.6 1.0 SG A:CYS65 2.3 31.0 1.0 CB A:CYS65 3.1 28.0 1.0 OD1 A:ASN120 3.4 43.4 1.0 ND2 A:ASN120 3.4 31.8 1.0 N A:CYS65 3.5 27.9 1.0 CG A:ASN120 3.5 52.0 1.0 O A:HOH453 3.8 36.8 1.0 CA A:CYS65 3.9 27.8 1.0 O A:HOH446 3.9 51.4 1.0 CG A:GLU92 4.0 47.4 1.0 C A:ASP64 4.1 34.2 1.0 CD A:GLU92 4.1 61.0 1.0 OE2 A:GLU92 4.2 68.7 1.0 CB A:ASN120 4.5 33.5 1.0 CA A:ASP64 4.6 29.5 1.0 OG1 A:THR97 4.7 31.6 1.0 OE1 A:GLU92 4.7 47.0 1.0 O A:ASP64 4.8 34.8 1.0 O A:HOH450 4.9 50.3 1.0 CG A:LEU74 4.9 36.2 1.0 O A:HOH404 5.0 44.6 1.0

Arsenic binding site 2 out of 2 in the Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002 within 5.0Å range: probe atom residue distance (Å) B Occ A:As302 b:51.8 occ:1.00 AS A:CAC302 0.0 51.8 1.0 C1 A:CAC302 1.9 46.5 1.0 C2 A:CAC302 2.0 43.8 1.0 SG A:CYS130 2.3 33.0 1.0 CB A:CYS130 3.2 29.3 1.0 CD1 A:ILE113 3.5 45.8 0.5 CG1 A:ILE113 4.1 33.7 0.5 CG1 A:VAL126 4.1 33.0 1.0 CG A:GLN137 4.4 69.5 1.0 CA A:CYS130 4.6 27.1 1.0 CG A:PHE121 4.7 37.3 1.0 O A:VAL126 4.7 29.9 1.0 CD2 A:PHE121 4.7 41.1 1.0 CB A:PHE121 4.8 33.2 1.0 CG2 A:ILE135 4.8 35.5 1.0 O A:ILE135 4.9 33.7 1.0 OE1 A:GLN137 4.9 74.3 1.0

K.Gupta, V.Turkki, S.Sherrill-Mix, Y.Hwang, G.Eilers, L.Taylor, C.Mcdanal, P.Wang, D.Temelkoff, R.T.Nolte, E.Velthuisen, J.Jeffrey, G.D.Van Duyne, F.D.Bushman. Structural Basis For Inhibitor-Induced Aggregation of Hiv Integrase. Plos Biol. V. 14 02584 2016.
ISSN: ESSN 1545-7885
PubMed: 27935939
DOI: 10.1371/JOURNAL.PBIO.1002584