Arsenic in the structure of Crystal Structure of Hiv-1 Integrase With A Non-Catayltic Site Inhibitor (pdb 4e1n)

The binding sites of Arsenic atom in the structure of Crystal Structure of Hiv-1 Integrase With A Non-Catayltic Site Inhibitor (pdb code 4e1n). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 4e1n structure was solved by E.B.LANSDON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 31.4-2.0 Space group P3121 a (A) 71.712 b (A) 71.712 c (A) 64.800 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 24 Rfree (%) 26.5 Arsenic Binding Sites: Arsenic binding site 1 out of 2 in 4e1n Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 4e1n. 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: Caf65, A: Leu74, A: Glu92, A: Thr97, A: Asn120, A: Hoh406, A: Hoh407, A: Hoh414, conact list: Atom Atom Distance (A) As O A:Asp64 4.92 As C A:Asp64 4.25 As CA A:Asp64 4.76 As N A:Caf65 3.54 As CB A:Caf65 2.99 As SG A:Caf65 2.22 As O1 A:Caf65 1.97 As AS A:Caf65 0.00 As CE1 A:Caf65 1.98 As CA A:Caf65 3.75 As CD2 A:Leu74 4.91 As CG A:Leu74 4.77 As OE1 A:Glu92 4.72 As OE2 A:Glu92 4.54 As CD A:Glu92 4.43 As CG A:Glu92 4.62 As OG1 A:Thr97 4.78 As CB A:Asn120 4.23 As ND2 A:Asn120 3.33 As OD1 A:Asn120 4.66 As CG A:Asn120 3.90 As O A:Hoh406 4.36 As O A:Hoh407 3.48 As O A:Hoh414 4.70 interactive model: Arsenic binding site 2 out of 2 in 4e1n Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 4e1n. 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: Caf130, A: Ile135, A: Gln137, conact list: Atom Atom Distance (A) As O A:Phe121 4.96 As CB A:Phe121 4.57 As CD1 A:Phe121 4.44 As CG A:Phe121 4.84 As O A:Val126 4.57 As CG1 A:Val126 4.41 As CB A:Caf130 3.13 As SG A:Caf130 2.25 As O1 A:Caf130 1.98 As AS A:Caf130 0.00 As CE1 A:Caf130 1.97 As CA A:Caf130 4.51 As O A:Ile135 4.69 As CG2 A:Ile135 4.64 As N A:Gln137 4.85 As OE1 A:Gln137 4.34 As CB A:Gln137 3.96 As CG A:Gln137 4.96 As CA A:Gln137 4.89 interactive model: