Arsenic in PDB 8ct5: Catalytic Core Domain of Hiv-1 Integrase (F185K)

The structure of Catalytic Core Domain of Hiv-1 Integrase (F185K), PDB code: 8ct5 was solved by K.Gupta, G.D.Van Duyne, G.Eilers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.30 / 1.97
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.973, 72.973, 66.097, 90, 90, 120
R / Rfree (%)	20.1 / 23.6

The binding sites of Arsenic atom in the Catalytic Core Domain of Hiv-1 Integrase (F185K) (pdb code 8ct5). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Catalytic Core Domain of Hiv-1 Integrase (F185K), PDB code: 8ct5:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Catalytic Core Domain of Hiv-1 Integrase (F185K)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Catalytic Core Domain of Hiv-1 Integrase (F185K) within 5.0Å range: probe atom residue distance (Å) B Occ A:As65 b:44.0 occ:1.00 AS A:CAF65 0.0 44.0 1.0 O1 A:CAF65 1.8 55.3 1.0 CE1 A:CAF65 2.0 51.3 1.0 SG A:CAF65 2.2 40.6 1.0 CB A:CAF65 3.1 36.8 1.0 ND2 A:ASN120 3.5 34.2 1.0 N A:CAF65 3.5 31.6 1.0 CG A:ASN120 3.7 49.6 1.0 OD1 A:ASN120 3.7 46.9 1.0 O A:HOH426 3.9 42.1 1.0 CA A:CAF65 3.9 32.1 1.0 OE1 A:GLU92 4.0 64.0 1.0 CD A:GLU92 4.1 52.6 1.0 C A:ASP64 4.2 34.2 1.0 CG A:GLU92 4.2 50.6 1.0 OG1 A:THR97 4.5 29.6 1.0 CB A:ASN120 4.6 38.6 1.0 OE2 A:GLU92 4.6 50.9 1.0 CA A:ASP64 4.7 31.7 1.0 O A:ASP64 4.8 31.9 1.0 O A:HOH412 4.9 38.2 1.0 CG A:LEU74 4.9 47.9 1.0 CB A:GLU92 5.0 45.9 1.0

Arsenic binding site 2 out of 2 in the Catalytic Core Domain of Hiv-1 Integrase (F185K)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Catalytic Core Domain of Hiv-1 Integrase (F185K) within 5.0Å range: probe atom residue distance (Å) B Occ A:As130 b:42.0 occ:1.00 AS A:CAF130 0.0 42.0 1.0 O1 A:CAF130 1.7 40.1 1.0 CE1 A:CAF130 2.0 51.7 1.0 SG A:CAF130 2.2 31.5 1.0 CB A:CAF130 3.0 26.1 1.0 CG2 A:ILE135 4.1 37.4 1.0 N A:GLN137 4.3 41.8 1.0 O A:ILE135 4.3 34.4 1.0 C A:LYS136 4.4 46.6 1.0 CA A:CAF130 4.4 23.3 1.0 O A:LYS136 4.6 36.1 1.0 CA A:GLN137 4.6 49.1 1.0 CB A:GLN137 4.6 60.7 1.0 CB A:ILE135 4.7 34.2 1.0 C A:ILE135 4.7 43.3 1.0 CG1 A:VAL126 4.8 30.4 1.0 CD2 A:PHE121 4.9 40.9 1.0 CA A:LYS136 4.9 43.9 1.0

G.Eilers, K.Gupta, A.Allen, S.Montermoso, F.D.Bushman, G.D.Van Duyne. Structure of A Hiv-1 in-Allosteric Inhibitor Complex at 2.93 Angstrom Resolution: Routes to Inhibitor Optimization Plos Pathogens 2023.