Aluminium in the structure of Human Thymidylate Kinase Complexed With Thymidine Monophosphate, Adenosine Diphosphate,A Magnesium-Ion and ALF3 (pdb 1e2e)

The binding sites of Aluminium atom in the structure of Human Thymidylate Kinase Complexed With Thymidine Monophosphate, Adenosine Diphosphate,A Magnesium-Ion and ALF3 (pdb code 1e2e). This binding sites where shown with 5.0 Angstroms radius around Aluminium atom. The 1e2e structure was solved by N.OSTERMANN, I.SCHLICHTING, R.BRUNDIERS, M.KONRAD, J.REINSTEIN, T.VEIT, R.S.GOODY, A.LAVIE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 71.8-2.0 Space group P43212 a (A) 101.600 b (A) 101.600 c (A) 49.900 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 21.4 Rfree (%) 27.2 Aluminium Binding Sites: Aluminium binding site 1 out of 1 in 1e2e Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Aluminium in the PDB 1e2e. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Aluminium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Asp15, A: Arg16, A: Lys19, A: Arg97, A: Tmp301, A: Adp302, A: Mg401, A: Af3901, A: Hoh2012, A: Hoh2013, A: Hoh2058, A: Hoh2172, conact list: Atom Atom Distance (A) Al CB A:Asp15 4.21 Al OD2 A:Asp15 4.85 Al C A:Asp15 4.57 Al OD1 A:Asp15 4.03 Al CG A:Asp15 4.19 Al CA A:Asp15 4.04 Al N A:Arg16 3.97 Al CA A:Arg16 4.91 Al CE A:Lys19 4.53 Al NZ A:Lys19 3.85 Al CZ A:Arg97 4.87 Al NH2 A:Arg97 3.77 Al P A:Tmp301 4.10 Al O3P A:Tmp301 4.57 Al O1P A:Tmp301 4.87 Al O5' A:Tmp301 4.93 Al O2P A:Tmp301 2.64 Al O3B A:Adp302 2.22 Al O1B A:Adp302 3.89 Al PB A:Adp302 3.16 Al O2B A:Adp302 3.33 Al O3A A:Adp302 4.56 Al O1A A:Adp302 4.96 Al MG A:Mg401 3.24 Al F3 A:Af3901 1.58 Al F2 A:Af3901 1.62 Al AL A:Af3901 0.00 Al F1 A:Af3901 1.62 Al O A:Hoh2012 4.02 Al O A:Hoh2013 4.02 Al O A:Hoh2058 3.66 Al O A:Hoh2172 4.05 interactive model: