Nickel in the structure of The Crystal Structure of Urease From Klebsiella Aerogenes At 2.2 Angstroms Resolution (pdb 2kau)

The binding sites of Nickel atom in the structure of The Crystal Structure of Urease From Klebsiella Aerogenes At 2.2 Angstroms Resolution (pdb code 2kau). This binding sites where shown with 5.0 Angstroms radius around Nickel atom. The 2kau structure was solved by E.JABRI, M.B.CARR, R.P.HAUSINGER, P.A.KARPLUS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 10.0-2.0 Space group I213 a (A) 170.800 b (A) 170.800 c (A) 170.800 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 18.5 Rfree (%) 22.5 Nickel Binding Sites: Nickel binding site 1 out of 2 in 2kau Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Nickel in the PDB 2kau. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Nickel atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: C: His134, C: Kcx217, C: His219, C: His246, C: His272, C: Gly277, C: His320, C: Asp360, C: Ni775, conact list: Atom Atom Distance (A) Ni NE2 C:His134 4.33 Ni CE1 C:His134 4.18 Ni OQ1 C:Kcx217 3.29 Ni CX C:Kcx217 3.02 Ni CE C:Kcx217 4.78 Ni OQ2 C:Kcx217 2.04 Ni NZ C:Kcx217 4.22 Ni NE2 C:His219 3.71 Ni CD2 C:His219 4.05 Ni CE1 C:His219 4.74 Ni NE2 C:His246 4.16 Ni CB C:His246 3.81 Ni ND1 C:His246 2.19 Ni CD2 C:His246 4.35 Ni CE1 C:His246 2.96 Ni CG C:His246 3.33 Ni NE2 C:His272 2.31 Ni ND1 C:His272 4.40 Ni CD2 C:His272 3.14 Ni CE1 C:His272 3.36 Ni CG C:His272 4.34 Ni O C:Gly277 3.40 Ni C C:Gly277 4.42 Ni CE1 C:His320 4.71 Ni OD2 C:Asp360 4.49 Ni NI C:Ni775 3.49 interactive model: Nickel binding site 2 out of 2 in 2kau Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Nickel in the PDB 2kau. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Nickel atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: C: His134, C: His136, C: Ala167, C: Thr169, C: Kcx217, C: His272, C: Asp360, C: Ala363, C: Ni774, conact list: Atom Atom Distance (A) Ni NE2 C:His134 2.30 Ni ND1 C:His134 4.33 Ni CD2 C:His134 3.27 Ni CE1 C:His134 3.22 Ni CG C:His134 4.39 Ni NE2 C:His136 2.15 Ni ND1 C:His136 4.22 Ni CD2 C:His136 3.18 Ni CE1 C:His136 3.08 Ni CG C:His136 4.30 Ni O C:Ala167 4.41 Ni CG2 C:Thr169 4.24 Ni OQ1 C:Kcx217 2.17 Ni CX C:Kcx217 3.17 Ni OQ2 C:Kcx217 3.55 Ni NZ C:Kcx217 4.28 Ni CD2 C:His272 4.97 Ni CB C:Asp360 4.36 Ni OD2 C:Asp360 3.30 Ni OD1 C:Asp360 2.17 Ni CG C:Asp360 3.04 Ni CA C:Asp360 4.67 Ni O C:Ala363 4.25 Ni CB C:Ala363 4.52 Ni NI C:Ni774 3.49 interactive model: