Aluminium in the structure of E. Coli Alkaline Phosphatase Mutant (D153HD330N) Mimic of the Transition States With Aluminium Fluoride (pdb 1khj)

The binding sites of Aluminium atom in the structure of E. Coli Alkaline Phosphatase Mutant (D153HD330N) Mimic of the Transition States With Aluminium Fluoride (pdb code 1khj). This binding sites where shown with 5.0 Angstroms radius around Aluminium atom. The 1khj structure was solved by M.H.LE DU, C.LAMOURE, B.H.MULLER, O.V.BULGAKOV, E.LAJEUNESSE, A.MENEZ, J.C.BOULAIN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 10.0-2.3 Space group P6322 a (A) 163.511 b (A) 163.511 c (A) 138.025 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 18 Rfree (%) 22.3 Aluminium Binding Sites: Aluminium binding site 1 out of 2 in 1khj Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Aluminium in the PDB 1khj. 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: Asp51, A: Asp101, A: Ser102, A: His153, A: Arg166, A: Asp327, A: His331, A: His370, A: His412, A: Zn450, A: Zn451, A: Af3453, A: Hoh1001, A: Hoh1002, A: Hoh1003, A: Hoh1388, conact list: Atom Atom Distance (A) Al OD2 A:Asp51 4.80 Al CB A:Asp101 4.96 Al C A:Asp101 4.57 Al CA A:Asp101 4.92 Al N A:Ser102 3.46 Al CB A:Ser102 2.96 Al OG A:Ser102 1.57 Al CA A:Ser102 3.82 Al NE2 A:His153 4.90 Al CE1 A:His153 4.48 Al CZ A:Arg166 4.14 Al NH2 A:Arg166 3.56 Al NH1 A:Arg166 3.76 Al OD2 A:Asp327 4.31 Al OD1 A:Asp327 4.66 Al CG A:Asp327 4.76 Al NE2 A:His331 4.90 Al NE2 A:His370 4.66 Al NE2 A:His412 3.91 Al ND1 A:His412 4.96 Al CE1 A:His412 3.69 Al ZN A:Zn450 3.27 Al ZN A:Zn451 3.65 Al F3 A:Af3453 1.55 Al F2 A:Af3453 1.52 Al AL A:Af3453 0.00 Al F1 A:Af3453 1.65 Al O A:Hoh1001 2.98 Al O A:Hoh1002 3.46 Al O A:Hoh1003 1.84 Al O A:Hoh1388 4.51 interactive model: Aluminium binding site 2 out of 2 in 1khj Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Aluminium in the PDB 1khj. 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: B: Asp101, B: Ser102, B: His153, B: Arg166, B: Asp327, B: His331, B: His370, B: His412, B: Zn450, B: Zn451, B: Af3453, B: Hoh1004, B: Hoh1005, B: Hoh1006, conact list: Atom Atom Distance (A) Al CB B:Asp101 4.83 Al C B:Asp101 4.63 Al CA B:Asp101 4.89 Al N B:Ser102 3.56 Al CB B:Ser102 3.22 Al OG B:Ser102 1.81 Al CA B:Ser102 4.00 Al NE2 B:His153 4.90 Al CE1 B:His153 4.39 Al CZ B:Arg166 3.97 Al NH2 B:Arg166 3.31 Al NH1 B:Arg166 3.69 Al OD2 B:Asp327 4.36 Al OD1 B:Asp327 4.89 Al CG B:Asp327 4.90 Al NE2 B:His331 4.81 Al NE2 B:His370 4.71 Al NE2 B:His412 4.06 Al ND1 B:His412 4.96 Al CE1 B:His412 3.73 Al ZN B:Zn450 3.32 Al ZN B:Zn451 3.85 Al F3 B:Af3453 1.45 Al F2 B:Af3453 1.50 Al AL B:Af3453 0.00 Al F1 B:Af3453 1.61 Al O B:Hoh1004 2.82 Al O B:Hoh1005 3.99 Al O B:Hoh1006 1.91 interactive model: