Arsenic in PDB 5hrn: Hiv Integrase Catalytic Domain Containing F185K Mutation Complexed with GSK0002

The structure of Hiv Integrase Catalytic Domain Containing F185K Mutation Complexed with GSK0002, PDB code: 5hrn 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)	18.12 / 1.75
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.670, 72.670, 65.440, 90.00, 90.00, 120.00
R / Rfree (%)	18.7 / 22.5

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

Arsenic binding site 1 out of 2 in the Hiv Integrase Catalytic Domain Containing F185K Mutation 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 Mutation Complexed with GSK0002 within 5.0Å range: probe atom residue distance (Å) B Occ A:As301 b:16.8 occ:0.80 AS A:CAC301 0.0 16.8 0.8 C2 A:CAC301 1.9 17.9 0.8 C1 A:CAC301 2.0 15.1 0.8 SG A:CYS65 2.3 16.6 1.0 CB A:CYS65 3.1 15.3 1.0 ND2 A:ASN120 3.4 26.9 1.0 O A:HOH443 3.4 16.1 1.0 N A:CYS65 3.5 15.0 1.0 O A:HOH479 3.6 18.9 1.0 CA A:CYS65 3.9 14.9 1.0 O A:HOH420 3.9 40.2 1.0 CG A:GLU92 4.1 32.3 1.0 C A:ASP64 4.1 19.6 1.0 CG A:ASN120 4.1 36.1 1.0 CD A:GLU92 4.1 52.7 1.0 OE2 A:GLU92 4.3 61.6 1.0 CB A:ASN120 4.4 21.8 1.0 CA A:ASP64 4.6 14.0 1.0 OE1 A:GLU92 4.6 30.9 1.0 OG1 A:THR97 4.7 16.9 1.0 O A:ASP64 4.8 20.7 1.0 CG A:LEU74 4.9 17.7 1.0 O A:HOH460 4.9 28.2 1.0 OD1 A:ASN120 5.0 29.7 1.0

Arsenic binding site 2 out of 2 in the Hiv Integrase Catalytic Domain Containing F185K Mutation 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 Mutation Complexed with GSK0002 within 5.0Å range: probe atom residue distance (Å) B Occ A:As302 b:26.1 occ:0.80 AS A:CAC302 0.0 26.1 0.8 C1 A:CAC302 1.9 21.7 0.8 C2 A:CAC302 2.0 23.3 0.8 SG A:CYS130 2.2 15.3 1.0 CB A:CYS130 3.3 12.8 1.0 CG1 A:VAL126 4.1 15.1 1.0 CD2 A:PHE121 4.3 22.0 1.0 O A:HOH473 4.3 62.8 1.0 O A:VAL126 4.5 13.2 1.0 CB A:PHE121 4.6 14.7 1.0 CA A:CYS130 4.6 11.3 1.0 CG2 A:ILE135 4.8 18.1 1.0 CG A:PHE121 4.8 17.0 1.0 CD1 A:LEU101 4.9 15.1 1.0 O A:ILE135 5.0 18.3 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