Manganese in the structure of Asv Integrase Core Domain With Hiv-1 Integrase Inhibitor Y3 and Mn Cation (pdb 1a5v)

The binding sites of Manganese atom in the structure of Asv Integrase Core Domain With Hiv-1 Integrase Inhibitor Y3 and Mn Cation (pdb code 1a5v). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 1a5v structure was solved by J.LUBKOWSKI, F.YANG, J.ALEXANDRATOS, A.WLODAWER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 8.0-1.9 Space group P43212 a (A) 66.444 b (A) 66.444 c (A) 81.065 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 15.2 Rfree (%) 21 Manganese Binding Sites: Manganese binding site 1 out of 1 in 1a5v Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 1a5v. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Manganese atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Asp64, A: Phe65, A: Asp121, A: Hoh210, A: Hoh211, A: Hoh212, A: Hoh213, A: Hoh274, A: Hoh287, A: Hoh288, A: Hoh309, A: Hoh358, conact list: Atom Atom Distance (A) Mn CB A:Asp64 4.54 Mn OD2 A:Asp64 3.50 Mn OD1 A:Asp64 2.22 Mn CG A:Asp64 3.19 Mn CA A:Asp64 4.87 Mn O A:Phe65 4.21 Mn N A:Phe65 4.41 Mn CB A:Asp121 4.55 Mn OD2 A:Asp121 2.23 Mn OD1 A:Asp121 3.47 Mn CG A:Asp121 3.20 Mn O A:Hoh210 2.09 Mn O A:Hoh211 2.18 Mn O A:Hoh212 2.17 Mn O A:Hoh213 2.50 Mn O A:Hoh274 4.53 Mn O A:Hoh287 3.98 Mn O A:Hoh288 4.91 Mn O A:Hoh309 4.72 Mn O A:Hoh358 3.87 interactive model: