Arsenic in PDB 4ojr: Crystal Structure of the Hiv-1 Integrase Catalytic Domain with GSK1264

The structure of Crystal Structure of the Hiv-1 Integrase Catalytic Domain with GSK1264, PDB code: 4ojr was solved by K.Gupta, T.Brady, B.Dyer, Y.Hwang, F.Male, R.T.Nolte, L.Wang, E.Velthuisen, J.Jeffrey, G.Van Duyne, F.D.Bushman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.37 / 1.82
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.664, 72.664, 65.453, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 20.1

The structure of Crystal Structure of the Hiv-1 Integrase Catalytic Domain with GSK1264 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Arsenic atom in the Crystal Structure of the Hiv-1 Integrase Catalytic Domain with GSK1264 (pdb code 4ojr). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Crystal Structure of the Hiv-1 Integrase Catalytic Domain with GSK1264, PDB code: 4ojr:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Crystal Structure of the Hiv-1 Integrase Catalytic Domain with GSK1264


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Crystal Structure of the Hiv-1 Integrase Catalytic Domain with GSK1264 within 5.0Å range: probe atom residue distance (Å) B Occ A:As302 b:45.7 occ:1.00 AS A:CAC302 0.0 45.7 1.0 C2 A:CAC302 1.9 46.9 1.0 C1 A:CAC302 2.0 44.3 1.0 SG A:CYS65 2.2 32.3 1.0 CB A:CYS65 3.0 34.1 1.0 ND2 A:ASN120 3.2 34.1 0.4 ND2 A:ASN120 3.4 29.2 0.6 N A:CYS65 3.5 32.4 1.0 O A:HOH408 3.7 43.9 1.0 CG A:ASN120 3.7 31.2 0.6 CA A:CYS65 3.8 33.2 1.0 OD1 A:ASN120 3.8 32.9 0.6 CG A:GLU92 3.9 47.2 1.0 CG A:ASN120 4.0 33.8 0.4 O A:HOH495 4.1 69.3 1.0 OE2 A:GLU92 4.2 55.2 1.0 C A:ASP64 4.2 32.1 1.0 CD A:GLU92 4.3 50.0 1.0 CB A:ASN120 4.3 31.9 0.4 CA A:ASP64 4.6 31.6 1.0 CB A:ASN120 4.7 30.4 0.6 OG1 A:THR97 4.7 30.9 1.0 O A:HOH441 4.8 56.3 1.0 O A:ASP64 4.9 33.0 1.0 OD1 A:ASN120 4.9 33.8 0.4 CG A:LEU74 5.0 33.1 1.0

Arsenic binding site 2 out of 2 in the Crystal Structure of the Hiv-1 Integrase Catalytic Domain with GSK1264


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Crystal Structure of the Hiv-1 Integrase Catalytic Domain with GSK1264 within 5.0Å range: probe atom residue distance (Å) B Occ A:As303 b:49.2 occ:1.00 AS A:CAC303 0.0 49.2 1.0 C1 A:CAC303 1.9 47.1 1.0 C2 A:CAC303 1.9 45.3 1.0 SG A:CYS130 2.2 31.1 1.0 CB A:CYS130 3.2 30.1 1.0 CG A:GLN137 4.2 62.1 1.0 CG1 A:VAL126 4.3 27.6 1.0 CD1 A:PHE121 4.4 31.3 0.6 CA A:CYS130 4.6 27.7 1.0 O A:VAL126 4.7 27.4 1.0 CG A:PHE121 4.7 28.5 0.4 CB A:PHE121 4.7 31.1 0.6 CB A:PHE121 4.7 29.6 0.4 CG2 A:ILE135 4.8 34.3 1.0 OE1 A:GLN137 4.8 63.5 1.0 CD2 A:PHE121 4.8 28.4 0.4 CD A:GLN137 4.9 64.5 1.0 CG A:PHE121 4.9 31.2 0.6 CD1 A:PHE121 5.0 27.4 0.4 O A:ILE135 5.0 33.8 1.0

K.Gupta, T.Brady, B.M.Dyer, N.Malani, Y.Hwang, F.Male, R.T.Nolte, L.Wang, E.Velthuisen, J.Jeffrey, G.D.Van Duyne, F.D.Bushman. Allosteric Inhibition of Human Immunodeficiency Virus Integrase: Late Block During Viral Replication and Abnormal Multimerization Involving Specific Protein Domains. J.Biol.Chem. V. 289 20477 2014.
ISSN: ISSN 0021-9258
PubMed: 24904063
DOI: 10.1074/JBC.M114.551119