Arsenic in PDB 4jlh: Hiv-1 Integrase Catalytic Core Domain A128T Mutant Complexed with Allosteric Inhibitor

The structure of Hiv-1 Integrase Catalytic Core Domain A128T Mutant Complexed with Allosteric Inhibitor, PDB code: 4jlh 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 / 2.09
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.210, 72.210, 65.900, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 24.3

The structure of Hiv-1 Integrase Catalytic Core Domain A128T Mutant Complexed with Allosteric Inhibitor also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Arsenic atom in the Hiv-1 Integrase Catalytic Core Domain A128T Mutant Complexed with Allosteric Inhibitor (pdb code 4jlh). 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 A128T Mutant Complexed with Allosteric Inhibitor, PDB code: 4jlh:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Hiv-1 Integrase Catalytic Core Domain A128T 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 A128T Mutant Complexed with Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:As65 b:50.7 occ:1.00 AS A:CAF65 0.0 50.7 1.0 O1 A:CAF65 1.8 54.7 1.0 CE1 A:CAF65 2.0 49.5 1.0 SG A:CAF65 2.2 46.8 1.0 CB A:CAF65 3.0 46.4 1.0 ND2 A:ASN120 3.4 46.8 1.0 N A:CAF65 3.4 44.7 1.0 OD1 A:ASN120 3.5 54.4 1.0 CG A:ASN120 3.6 52.1 1.0 O A:HOH405 3.7 53.4 1.0 CA A:CAF65 3.7 46.4 1.0 OE1 A:GLU92 4.0 71.1 1.0 CG A:GLU92 4.1 64.1 1.0 C A:ASP64 4.1 48.2 1.0 CD A:GLU92 4.1 66.7 1.0 CD2 A:LEU63 4.7 55.2 1.0 CA A:ASP64 4.7 48.8 1.0 CB A:ASN120 4.7 49.5 1.0 OG1 A:THR97 4.7 43.2 1.0 O A:ASP64 4.8 47.8 1.0 OE2 A:GLU92 4.9 66.1 1.0 CD2 A:LEU74 4.9 48.2 1.0

Arsenic binding site 2 out of 2 in the Hiv-1 Integrase Catalytic Core Domain A128T 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 A128T Mutant Complexed with Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:As130 b:54.4 occ:1.00 AS A:CAF130 0.0 54.4 1.0 O1 A:CAF130 1.8 56.0 1.0 CE1 A:CAF130 2.0 53.1 1.0 SG A:CAF130 2.2 46.5 1.0 CB A:CAF130 3.1 40.1 1.0 CG2 A:ILE135 4.2 47.4 1.0 C A:LYS136 4.2 73.7 1.0 CB A:GLN137 4.3 79.3 1.0 N A:GLN137 4.3 77.0 1.0 O A:LYS136 4.3 72.9 1.0 O A:ILE135 4.3 50.7 1.0 CA A:GLN137 4.5 80.5 1.0 CA A:CAF130 4.5 40.3 1.0 CB A:ILE135 4.7 46.3 1.0 CG A:GLN137 4.7 81.1 1.0 C A:ILE135 4.7 51.0 1.0 CA A:LYS136 4.8 71.7 1.0 CD2 A:PHE121 4.9 53.1 1.0

L.Feng, A.Sharma, A.Slaughter, N.Jena, Y.Koh, N.Shkriabai, R.C.Larue, P.A.Patel, H.Mitsuya, J.J.Kessl, A.Engelman, J.R.Fuchs, M.Kvaratskhelia. The A128T Resistance Mutation Reveals Aberrant Protein Multimerization As the Primary Mechanism of Action of Allosteric Hiv-1 Integrase Inhibitors. J.Biol.Chem. V. 288 15813 2013.
ISSN: ISSN 0021-9258
PubMed: 23615903
DOI: 10.1074/JBC.M112.443390