Arsenic in the structure of Mobility of An Hiv-1 Integrase Active Site Loop Is Correlated With Catalytic Activity (pdb 1b9f)

The binding sites of Arsenic atom in the structure of Mobility of An Hiv-1 Integrase Active Site Loop Is Correlated With Catalytic Activity (pdb code 1b9f). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 1b9f structure was solved by J.GREENWALD, V.LE, S.L.BUTLER, F.D.BUSHMAN, S.CHOE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.7 Space group P3121 a (A) 72.440 b (A) 72.440 c (A) 65.420 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 24.3 Rfree (%) 28 Arsenic Binding Sites: Arsenic binding site 1 out of 2 in 1b9f Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 1b9f. 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: Cys65, A: Glu92, A: Thr97, A: Asn120, A: Cac300, A: Hoh406, A: Hoh416, A: Hoh433, conact list: Atom Atom Distance (A) As O A:Asp64 4.67 As C A:Asp64 4.04 As CA A:Asp64 4.61 As N A:Cys65 3.50 As CB A:Cys65 3.19 As SG A:Cys65 2.27 As CA A:Cys65 3.81 As OE2 A:Glu92 4.19 As CD A:Glu92 4.78 As CG A:Glu92 4.34 As OG1 A:Thr97 4.54 As CB A:Asn120 4.65 As ND2 A:Asn120 3.51 As OD1 A:Asn120 3.44 As CG A:Asn120 3.63 As O1 A:Cac300 1.35 As AS A:Cac300 0.00 As C2 A:Cac300 2.29 As C1 A:Cac300 2.20 As O A:Hoh406 3.80 As O A:Hoh416 4.85 As O A:Hoh433 4.04 interactive model: Arsenic binding site 2 out of 2 in 1b9f Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 1b9f. 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: Cys130, A: Ile135, A: Lys136, A: Gln137, A: Cac400, A: Hoh452, A: Hoh465, conact list: Atom Atom Distance (A) As CB A:Cys130 3.02 As SG A:Cys130 2.29 As CA A:Cys130 4.42 As O A:Ile135 4.17 As CB A:Ile135 4.66 As CG2 A:Ile135 4.12 As C A:Ile135 4.60 As O A:Lys136 4.48 As N A:Lys136 4.84 As C A:Lys136 4.33 As CA A:Lys136 4.72 As N A:Gln137 4.22 As CB A:Gln137 4.26 As CA A:Gln137 4.48 As O1 A:Cac400 1.34 As AS A:Cac400 0.00 As C2 A:Cac400 2.26 As C1 A:Cac400 2.22 As O A:Hoh452 4.94 As O A:Hoh465 4.69 interactive model: