Arsenic in the structure of Cacodylated Catalytic Domain of Hiv-1 Integrase (pdb 1bhl)

The binding sites of Arsenic atom in the structure of Cacodylated Catalytic Domain of Hiv-1 Integrase (pdb code 1bhl). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 1bhl structure was solved by S.MAIGNAN, J.P.GUILLOTEAU, Q.ZHOU-LIU, C.CLEMENT-MELLA, V.MIKOL, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 15.0-2.2 Space group P3121 a (A) 72.500 b (A) 72.500 c (A) 65.800 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 22.4 Rfree (%) 26.4 Arsenic Binding Sites: Arsenic binding site 1 out of 2 in 1bhl Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 1bhl. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Asp64, A: Cas65, A: Leu74, A: Glu92, A: Thr97, A: Asn120, A: Hoh208, A: Hoh221, A: Hoh230, A: Hoh238, conact list: Atom Atom Distance (A) As O A:Asp64 4.80 As C A:Asp64 4.19 As CA A:Asp64 4.68 As N A:Cas65 3.62 As CB A:Cas65 2.99 As CE2 A:Cas65 1.95 As SG A:Cas65 2.25 As AS A:Cas65 0.00 As CE1 A:Cas65 1.90 As CA A:Cas65 3.86 As CD1 A:Leu74 4.20 As OE2 A:Glu92 3.99 As CD A:Glu92 4.24 As CG A:Glu92 3.77 As OG1 A:Thr97 4.48 As CB A:Asn120 4.70 As ND2 A:Asn120 3.53 As OD1 A:Asn120 3.47 As CG A:Asn120 3.64 As O A:Hoh208 4.93 As O A:Hoh221 4.06 As O A:Hoh230 4.77 As O A:Hoh238 4.62 interactive model: Arsenic binding site 2 out of 2 in 1bhl Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 1bhl. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Phe121, A: Val126, A: Cas130, A: Ile135, A: Lys136, A: Gln137, conact list: Atom Atom Distance (A) As CD2 A:Phe121 4.76 As CG1 A:Val126 4.93 As CB A:Cas130 3.16 As CE2 A:Cas130 1.84 As SG A:Cas130 2.30 As AS A:Cas130 0.00 As CE1 A:Cas130 1.75 As CA A:Cas130 4.57 As O A:Ile135 4.24 As CB A:Ile135 4.68 As CG2 A:Ile135 4.20 As C A:Ile135 4.65 As O A:Lys136 4.48 As N A:Lys136 5.00 As C A:Lys136 4.37 As CA A:Lys136 4.89 As NE2 A:Gln137 4.86 As N A:Gln137 4.32 As CB A:Gln137 4.67 As CG A:Gln137 4.96 As CA A:Gln137 4.53 interactive model: