Arsenic in PDB 5hrr: Hiv Integrase Catalytic Domain Containing F185K + A124N + T125S Mutations Complexed with GSK0002

The structure of Hiv Integrase Catalytic Domain Containing F185K + A124N + T125S Mutations Complexed with GSK0002, PDB code: 5hrr 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)	17.73 / 1.88
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.599, 72.599, 65.716, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 23.5

The structure of Hiv Integrase Catalytic Domain Containing F185K + A124N + T125S 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 + T125S Mutations Complexed with GSK0002 (pdb code 5hrr). 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 + T125S Mutations Complexed with GSK0002, PDB code: 5hrr:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Hiv Integrase Catalytic Domain Containing F185K + A124N + T125S 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 + T125S Mutations Complexed with GSK0002 within 5.0Å range: probe atom residue distance (Å) B Occ A:As301 b:38.8 occ:1.00 AS A:CAC301 0.0 38.8 1.0 C2 A:CAC301 1.9 38.8 1.0 C1 A:CAC301 2.0 36.1 1.0 SG A:CYS65 2.3 31.6 1.0 CB A:CYS65 3.1 28.5 1.0 OD1 A:ASN120 3.4 39.5 1.0 ND2 A:ASN120 3.5 32.4 1.0 N A:CYS65 3.5 27.0 1.0 CG A:ASN120 3.6 50.6 1.0 O A:HOH455 3.7 37.4 1.0 CA A:CYS65 3.9 28.0 1.0 O A:HOH457 4.0 54.1 1.0 CG A:GLU92 4.1 45.6 1.0 CD A:GLU92 4.1 61.7 1.0 C A:ASP64 4.1 32.7 1.0 OE2 A:GLU92 4.4 72.3 1.0 OE1 A:GLU92 4.4 43.0 1.0 CB A:ASN120 4.5 34.4 1.0 OG1 A:THR97 4.6 30.0 1.0 CA A:ASP64 4.6 28.6 1.0 O A:HOH453 4.6 51.8 1.0 O A:ASP64 4.8 32.7 1.0 CG A:LEU74 4.9 34.1 1.0 O A:HOH413 4.9 38.4 1.0

Arsenic binding site 2 out of 2 in the Hiv Integrase Catalytic Domain Containing F185K + A124N + T125S 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 + T125S Mutations Complexed with GSK0002 within 5.0Å range: probe atom residue distance (Å) B Occ A:As302 b:50.1 occ:1.00 AS A:CAC302 0.0 50.1 1.0 C1 A:CAC302 1.9 45.2 1.0 C2 A:CAC302 2.0 39.0 1.0 SG A:CYS130 2.3 32.7 1.0 CB A:CYS130 3.3 28.8 1.0 CG1 A:VAL126 4.2 31.6 1.0 CG A:GLN137 4.6 69.0 1.0 CB A:GLN137 4.6 54.6 1.0 CD2 A:PHE121 4.7 41.6 1.0 CG A:PHE121 4.7 37.5 1.0 CA A:CYS130 4.7 26.7 1.0 O A:VAL126 4.7 30.3 1.0 CB A:PHE121 4.8 33.4 1.0 OE1 A:GLN137 4.8 83.0 1.0 CG2 A:ILE135 4.8 35.4 1.0 O A:ILE135 4.9 32.4 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