Arsenic in PDB 4tsx: Hiv-1 Integrase Catalytic Core Domain Mutant Complexed with Allosteric Inhibitor

The structure of Hiv-1 Integrase Catalytic Core Domain Mutant Complexed with Allosteric Inhibitor, PDB code: 4tsx was solved by L.Feng, M.Kvaratskhelia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.94
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.248, 72.248, 66.032, 90.00, 90.00, 120.00
R / Rfree (%)	19 / 22.1

The binding sites of Arsenic atom in the Hiv-1 Integrase Catalytic Core Domain Mutant Complexed with Allosteric Inhibitor (pdb code 4tsx). 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 Mutant Complexed with Allosteric Inhibitor, PDB code: 4tsx:
Jump to Arsenic binding site number: 1; 2;

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


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 Mutant Complexed with Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:As65 b:39.8 occ:1.00 AS A:CAF65 0.0 39.8 1.0 O1 A:CAF65 1.8 45.3 1.0 CE1 A:CAF65 2.0 39.6 1.0 SG A:CAF65 2.2 35.5 1.0 CB A:CAF65 3.1 30.9 1.0 OD1 A:ASN120 3.4 37.6 1.0 N A:CAF65 3.6 27.8 1.0 ND2 A:ASN120 3.7 36.7 1.0 CG A:ASN120 3.7 40.4 1.0 O A:HOH431 3.7 36.6 1.0 CA A:CAF65 3.8 28.5 1.0 OE1 A:GLU92 4.0 42.5 1.0 CG A:GLU92 4.1 40.6 1.0 CD1 A:LEU74 4.1 46.6 1.0 C A:ASP64 4.1 32.9 1.0 OG1 A:THR97 4.4 31.3 1.0 CD A:GLU92 4.5 45.1 1.0 O A:HOH435 4.7 53.4 1.0 CB A:ASN120 4.8 36.9 1.0 CA A:ASP64 4.8 33.0 1.0 CD2 A:LEU63 4.9 45.0 1.0 O A:ASP64 4.9 35.6 1.0 O A:HOH434 4.9 37.3 1.0

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


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 Mutant Complexed with Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:As130 b:43.7 occ:1.00 AS A:CAF130 0.0 43.7 1.0 O1 A:CAF130 1.8 43.7 1.0 CE1 A:CAF130 2.0 44.5 1.0 SG A:CAF130 2.2 33.1 1.0 CB A:CAF130 3.0 25.6 1.0 N A:GLN137 4.1 42.7 1.0 CG2 A:ILE135 4.1 35.7 1.0 C A:LYS136 4.2 38.2 1.0 O A:ILE135 4.3 33.4 1.0 CA A:CAF130 4.4 26.9 1.0 O A:LYS136 4.4 34.9 1.0 CA A:GLN137 4.4 45.1 1.0 CB A:GLN137 4.4 50.6 1.0 C A:ILE135 4.6 34.8 1.0 CA A:LYS136 4.7 41.5 1.0 CB A:ILE135 4.7 31.1 1.0 O A:HOH414 4.8 53.8 1.0 N A:LYS136 4.9 35.6 1.0 CD2 A:PHE121 4.9 37.2 1.0 O A:HOH456 4.9 47.7 1.0 CG1 A:VAL126 5.0 32.7 1.0

A.Slaughter, K.A.Jurado, N.Deng, L.Feng, J.J.Kessl, N.Shkriabai, R.C.Larue, H.J.Fadel, P.A.Patel, N.Jena, J.R.Fuchs, E.Poeschla, R.M.Levy, A.Engelman, M.Kvaratskhelia. The Mechanism of H171T Resistance Reveals the Importance of N -Protonated HIS171 For the Binding of Allosteric Inhibitor Bi-D to Hiv-1 Integrase. Retrovirology V. 11 100 2014.
ISSN: ESSN 1742-4690
PubMed: 25421939
DOI: 10.1186/S12977-014-0100-1