Arsenic in PDB 7ke0: Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor STP03-0404

All present enzymatic activity of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor STP03-0404:
2.7.7.49;

The structure of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor STP03-0404, PDB code: 7ke0 was solved by J.J.Lindenberger, M.Kvaratskhelia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.55 / 2.19
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.932, 71.932, 65.87, 90, 90, 120
R / Rfree (%)	25 / 26.9

The structure of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor STP03-0404 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Arsenic atom in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor STP03-0404 (pdb code 7ke0). 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-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor STP03-0404, PDB code: 7ke0:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor STP03-0404


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor STP03-0404 within 5.0Å range: probe atom residue distance (Å) B Occ A:As65 b:34.0 occ:1.00 AS A:CAF65 0.0 34.0 1.0 O1 A:CAF65 1.6 42.6 1.0 CE2 A:CAF65 2.0 41.5 1.0 CE1 A:CAF65 2.0 52.5 1.0 SG A:CAF65 2.2 32.7 1.0 CB A:CAF65 3.2 35.5 1.0 N A:CAF65 3.6 26.2 1.0 OD1 A:ASN120 3.7 42.3 1.0 ND2 A:ASN120 3.8 31.1 1.0 CG A:ASN120 3.8 36.7 1.0 CA A:CAF65 3.9 35.0 1.0 CG A:GLU92 4.0 44.0 1.0 OE2 A:GLU92 4.1 51.9 1.0 C A:ASP64 4.1 33.0 1.0 CD A:GLU92 4.3 49.3 1.0 OG1 A:THR97 4.5 26.3 1.0 CA A:ASP64 4.6 33.4 1.0 CB A:ASN120 4.7 33.2 1.0 O A:ASP64 4.7 32.1 1.0 CG A:LEU74 4.8 33.1 1.0 CD1 A:LEU74 4.9 31.8 1.0 O A:HOH414 5.0 31.1 1.0

Arsenic binding site 2 out of 2 in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor STP03-0404


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor STP03-0404 within 5.0Å range: probe atom residue distance (Å) B Occ A:As130 b:43.1 occ:1.00 AS A:CAF130 0.0 43.1 1.0 O1 A:CAF130 1.6 39.7 1.0 CE1 A:CAF130 2.0 45.8 1.0 CE2 A:CAF130 2.0 47.1 1.0 SG A:CAF130 2.2 31.1 1.0 CB A:CAF130 3.2 33.8 1.0 CG2 A:ILE135 4.4 32.4 1.0 CA A:CAF130 4.5 29.3 1.0 O A:ILE135 4.6 31.2 1.0 CG1 A:VAL126 4.7 28.2 1.0 OE1 A:GLN137 4.8 60.1 1.0 CG A:PHE121 4.8 37.5 1.0 CD2 A:PHE121 4.8 37.8 1.0 O A:LYS136 4.8 40.0 1.0 O A:VAL126 4.9 27.2 1.0 C A:LYS136 4.9 42.0 1.0 CB A:PHE121 4.9 36.8 1.0 CB A:ILE135 4.9 29.4 1.0 CD1 A:LEU101 5.0 36.3 1.0 N A:GLN137 5.0 45.4 1.0

J.J.Lindenberger, M.Kvaratskhelia. Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor STP03-0404 To Be Published.