Arsenic in PDB 8ct7: Catalytic Core Domain of Hiv-1 Integrase (F185K) Bound with Bi-224436

The structure of Catalytic Core Domain of Hiv-1 Integrase (F185K) Bound with Bi-224436, PDB code: 8ct7 was solved by K.Gupta, G.D.Van Duyne, G.Eilers, F.D.Bushman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.38 / 2.13
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.486, 72.486, 66.454, 90, 90, 120
R / Rfree (%)	19.7 / 22.5

The binding sites of Arsenic atom in the Catalytic Core Domain of Hiv-1 Integrase (F185K) Bound with Bi-224436 (pdb code 8ct7). 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) Bound with Bi-224436, PDB code: 8ct7:
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) Bound with Bi-224436


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) Bound with Bi-224436 within 5.0Å range: probe atom residue distance (Å) B Occ A:As65 b:54.1 occ:1.00 AS A:CAF65 0.0 54.1 1.0 O1 A:CAF65 1.8 56.8 1.0 CE1 A:CAF65 2.0 52.2 1.0 SG A:CAF65 2.2 48.0 1.0 CB A:CAF65 3.1 50.0 1.0 OD1 A:ASN120 3.4 42.4 1.0 N A:CAF65 3.6 36.6 1.0 CG A:ASN120 3.6 43.4 1.0 ND2 A:ASN120 3.6 36.7 1.0 O A:HOH418 3.9 46.3 1.0 CA A:CAF65 3.9 41.9 1.0 C A:ASP64 4.2 41.9 1.0 CD1 A:LEU74 4.3 59.4 1.0 CD A:GLU92 4.4 54.8 1.0 CG A:GLU92 4.5 61.3 1.0 OE2 A:GLU92 4.5 61.1 1.0 CB A:ASN120 4.5 37.7 1.0 OG1 A:THR97 4.5 38.9 1.0 CA A:ASP64 4.7 41.1 1.0 OE1 A:GLU92 4.7 78.4 1.0 O A:ASP64 4.9 43.0 1.0 CB A:GLU92 5.0 54.1 1.0

Arsenic binding site 2 out of 2 in the Catalytic Core Domain of Hiv-1 Integrase (F185K) Bound with Bi-224436


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) Bound with Bi-224436 within 5.0Å range: probe atom residue distance (Å) B Occ A:As130 b:54.8 occ:1.00 AS A:CAF130 0.0 54.8 1.0 O1 A:CAF130 1.7 45.1 1.0 CE1 A:CAF130 2.0 64.4 1.0 SG A:CAF130 2.2 41.6 1.0 CB A:CAF130 3.1 39.2 1.0 CG A:GLN137 4.2 76.2 1.0 CG2 A:ILE135 4.3 42.1 1.0 C A:LYS136 4.4 55.4 1.0 N A:GLN137 4.4 58.5 1.0 O A:ILE135 4.4 40.5 1.0 O A:LYS136 4.5 46.9 1.0 CA A:CAF130 4.5 36.3 1.0 CG1 A:VAL126 4.7 38.3 1.0 C A:ILE135 4.8 44.5 1.0 CB A:ILE135 4.8 40.0 1.0 CA A:GLN137 4.8 67.6 1.0 CD2 A:PHE121 4.8 43.1 1.0 O A:VAL126 4.9 38.5 1.0 CA A:LYS136 4.9 59.2 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 To Be Published.