Arsenic in PDB 3rf3: Shigella Ipaa-VBS3 in Complex with Human Vinculin

The structure of Shigella Ipaa-VBS3 in Complex with Human Vinculin, PDB code: 3rf3 was solved by H.Park, A.Sharff, T.Izard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.00 / 1.61
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.583, 85.319, 137.904, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 19.5

The binding sites of Arsenic atom in the Shigella Ipaa-VBS3 in Complex with Human Vinculin (pdb code 3rf3). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Shigella Ipaa-VBS3 in Complex with Human Vinculin, PDB code: 3rf3:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Shigella Ipaa-VBS3 in Complex with Human Vinculin


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Shigella Ipaa-VBS3 in Complex with Human Vinculin within 5.0Å range: probe atom residue distance (Å) B Occ A:As300 b:0.5 occ:1.00 AS A:CAC300 0.0 0.5 1.0 O1 A:CAC300 1.7 0.1 1.0 O2 A:CAC300 1.7 0.0 1.0 C2 A:CAC300 2.0 0.6 1.0 C1 A:CAC300 2.0 0.2 1.0 HZ3 A:LYS199 3.3 55.2 1.0 HZ1 A:LYS199 3.3 55.7 1.0 O A:HOH618 3.5 39.6 1.0 NZ A:LYS199 3.7 55.5 1.0 HZ2 A:LYS199 4.0 55.6 1.0 HB2 A:ASP176 4.1 22.6 1.0 O A:HOH519 4.4 29.6 1.0 O A:HOH582 4.4 36.8 1.0 CG A:ASP176 4.7 32.0 1.0 O A:HOH717 4.7 44.0 1.0 O A:HOH615 4.7 35.6 1.0 O A:HOH791 4.8 67.6 1.0 OD1 A:ASP176 4.8 34.7 1.0 HB1 A:ALA172 4.8 18.9 1.0 O A:HOH542 4.8 26.8 1.0 O A:HOH671 4.9 43.4 1.0 CB A:ASP176 4.9 21.7 1.0 OD2 A:ASP176 4.9 35.1 1.0

Arsenic binding site 2 out of 2 in the Shigella Ipaa-VBS3 in Complex with Human Vinculin


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Shigella Ipaa-VBS3 in Complex with Human Vinculin within 5.0Å range: probe atom residue distance (Å) B Occ B:As300 b:0.8 occ:1.00 AS B:CAC300 0.0 0.8 1.0 O2 B:CAC300 1.7 0.5 1.0 O1 B:CAC300 1.7 0.4 1.0 C1 B:CAC300 2.0 0.7 1.0 C2 B:CAC300 2.0 0.8 1.0 HZ1 B:LYS199 3.3 56.5 1.0 HZ3 B:LYS199 3.3 56.3 1.0 O B:HOH618 3.5 38.1 1.0 NZ B:LYS199 3.7 56.5 1.0 HZ2 B:LYS199 3.9 56.5 1.0 HB2 B:ASP176 4.1 18.5 1.0 O B:HOH582 4.4 30.4 1.0 O B:HOH600 4.4 29.4 1.0 O B:HOH717 4.6 41.8 1.0 CG B:ASP176 4.6 29.1 1.0 OD1 B:ASP176 4.7 32.6 1.0 O B:HOH791 4.8 55.1 1.0 HB1 B:ALA172 4.8 20.0 1.0 OD2 B:ASP176 4.8 33.3 1.0 CB B:ASP176 4.9 19.9 1.0 O B:HOH632 4.9 43.4 1.0 O B:HOH542 4.9 29.0 1.0 O B:HOH615 4.9 33.4 1.0

H.Park, C.Valencia-Gallardo, A.Sharff, G.Tran Van Nhieu, T.Izard. Novel Vinculin Binding Site of the Ipaa Invasin of Shigella. J.Biol.Chem. V. 286 23214 2011.
ISSN: ISSN 0021-9258
PubMed: 21525010
DOI: 10.1074/JBC.M110.184283