Arsenic in PDB 4id1: Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor

All present enzymatic activity of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13; 3.4.23.16;

The structure of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor, PDB code: 4id1 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)	62.56 / 1.87
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.242, 72.242, 66.148, 90.00, 90.00, 120.00
R / Rfree (%)	19.6 / 23.4

The binding sites of Arsenic atom in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (pdb code 4id1). 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, PDB code: 4id1:
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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:As65 b:33.2 occ:1.00 AS A:CAF65 0.0 33.2 1.0 O1 A:CAF65 1.8 38.0 1.0 CE1 A:CAF65 2.0 33.0 1.0 SG A:CAF65 2.2 28.2 1.0 CB A:CAF65 3.1 24.5 1.0 OD1 A:ASN120 3.4 33.0 1.0 N A:CAF65 3.6 21.4 1.0 CG A:ASN120 3.7 30.6 1.0 ND2 A:ASN120 3.7 24.2 1.0 O A:HOH407 3.7 31.3 1.0 CA A:CAF65 3.8 23.4 1.0 CG A:GLU92 4.1 34.4 1.0 C A:ASP64 4.1 26.8 1.0 OE1 A:GLU92 4.1 34.1 1.0 CD1 A:LEU74 4.2 37.2 1.0 OG1 A:THR97 4.4 25.0 1.0 CD A:GLU92 4.6 37.2 1.0 CB A:ASN120 4.7 27.6 1.0 CA A:ASP64 4.8 27.4 1.0 O A:HOH411 4.8 29.9 1.0 O A:HOH412 4.9 53.4 1.0 O A:ASP64 4.9 28.0 1.0 CD2 A:LEU63 4.9 37.3 1.0

Arsenic binding site 2 out of 2 in the Hiv-1 Integrase Catalytic Core Domain 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 Complexed with Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:As130 b:38.4 occ:1.00 AS A:CAF130 0.0 38.4 1.0 O1 A:CAF130 1.7 36.6 1.0 CE1 A:CAF130 2.0 37.2 1.0 SG A:CAF130 2.2 26.3 1.0 CB A:CAF130 2.9 22.5 1.0 CG2 A:ILE135 4.0 28.7 1.0 N A:GLN137 4.0 40.6 1.0 C A:LYS136 4.2 37.1 1.0 O A:ILE135 4.2 28.1 1.0 CA A:CAF130 4.3 23.0 1.0 O A:LYS136 4.4 35.4 1.0 CA A:GLN137 4.4 44.0 1.0 CB A:GLN137 4.5 44.4 1.0 C A:ILE135 4.6 29.7 1.0 CB A:ILE135 4.6 27.6 1.0 CA A:LYS136 4.6 36.0 1.0 O A:HOH462 4.7 44.3 1.0 N A:LYS136 4.8 32.0 1.0 CG1 A:VAL126 4.9 28.5 1.0

K.A.Jurado, H.Wang, A.Slaughter, L.Feng, J.J.Kessl, Y.Koh, W.Wang, A.Ballandras-Colas, P.A.Patel, J.R.Fuchs, M.Kvaratskhelia, A.Engelman. Allosteric Integrase Inhibitor Potency Is Determined Through the Inhibition of Hiv-1 Particle Maturation. Proc.Natl.Acad.Sci.Usa V. 110 8690 2013.
ISSN: ISSN 0027-8424
PubMed: 23610442
DOI: 10.1073/PNAS.1300703110