Aluminium in the structure of Crystal Structure Of The Complex Between The Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac (pdb 1he1)

The binding sites of Aluminium atom in the structure of Crystal Structure Of The Complex Between The Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac (pdb code 1he1). This binding sites where shown with 5.0 Angstroms radius around Aluminium atom. The 1he1 structure was solved by M.WURTELE, E.WOLF, K.J.PEDERSON, G.BUCHWALD, M.R.AHMADIAN, J.T.BARBIERI, A.WITTINGHOFER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 29.9-2.0 Space group P212121 a (A) 46.025 b (A) 125.087 c (A) 136.284 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.5 Rfree (%) 22.4 Aluminium Binding Sites: Aluminium binding site 1 out of 2 in 1he1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Aluminium in the PDB 1he1. 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: Arg146, C: Gly12, C: Ala13, C: Lys16, C: Thr35, C: Thr58, C: Ala59, C: Gly60, C: Gln61, C: Gdp200, C: Af3201, C: Mg202, C: Hoh2026, C: Hoh2047, C: Hoh2050, C: Hoh2224, conact list: Atom Atom Distance (A) Al CZ A:Arg146 4.68 Al NE A:Arg146 4.36 Al NH2 A:Arg146 4.05 Al C C:Gly12 4.60 Al CA C:Gly12 3.97 Al N C:Ala13 4.10 Al CE C:Lys16 4.60 Al NZ C:Lys16 3.85 Al O C:Thr35 4.43 Al N C:Thr35 4.59 Al CB C:Thr35 4.41 Al OG1 C:Thr35 4.61 Al CA C:Thr35 4.96 Al O C:Thr58 4.36 Al C C:Ala59 4.97 Al CA C:Ala59 4.64 Al N C:Gly60 4.20 Al NE2 C:Gln61 4.14 Al OE1 C:Gln61 4.23 Al CD C:Gln61 4.62 Al O3B C:Gdp200 2.03 Al O1B C:Gdp200 4.11 Al PB C:Gdp200 3.34 Al O2B C:Gdp200 3.51 Al O3A C:Gdp200 4.49 Al F3 C:Af3201 1.74 Al F2 C:Af3201 1.91 Al AL C:Af3201 0.00 Al F1 C:Af3201 1.88 Al MG C:Mg202 3.46 Al O C:Hoh2026 3.55 Al O C:Hoh2047 3.80 Al O C:Hoh2050 2.23 Al O C:Hoh2224 4.35 interactive model: Aluminium binding site 2 out of 2 in 1he1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Aluminium in the PDB 1he1. 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: Arg146, D: Gly12, D: Ala13, D: Lys16, D: Thr35, D: Thr58, D: Ala59, D: Gly60, D: Gln61, D: Gdp200, D: Af3201, D: Mg202, D: Hoh2025, D: Hoh2046, D: Hoh2049, D: Hoh2224, conact list: Atom Atom Distance (A) Al CZ B:Arg146 4.59 Al NE B:Arg146 4.25 Al NH2 B:Arg146 3.97 Al C D:Gly12 4.58 Al CA D:Gly12 3.95 Al N D:Ala13 4.07 Al CE D:Lys16 4.68 Al NZ D:Lys16 3.95 Al O D:Thr35 4.49 Al N D:Thr35 4.62 Al CB D:Thr35 4.49 Al OG1 D:Thr35 4.67 Al O D:Thr58 4.45 Al CA D:Ala59 4.73 Al N D:Gly60 4.21 Al NE2 D:Gln61 4.15 Al OE1 D:Gln61 4.28 Al CD D:Gln61 4.66 Al O3B D:Gdp200 2.04 Al O1B D:Gdp200 4.11 Al PB D:Gdp200 3.35 Al O2B D:Gdp200 3.51 Al O3A D:Gdp200 4.52 Al F3 D:Af3201 1.88 Al F2 D:Af3201 1.86 Al AL D:Af3201 0.00 Al F1 D:Af3201 1.84 Al MG D:Mg202 3.49 Al O D:Hoh2025 3.50 Al O D:Hoh2046 3.80 Al O D:Hoh2049 2.21 Al O D:Hoh2224 4.26 interactive model: