Nickel in the structure of Crystal Structure of the Cellulosomal CBM4 From Clostridium Thermocellum Cellulase Cbha (pdb 3k4z)

The binding sites of Nickel atom in the structure of Crystal Structure of the Cellulosomal CBM4 From Clostridium Thermocellum Cellulase Cbha (pdb code 3k4z). This binding sites where shown with 5.0 Angstroms radius around Nickel atom. The 3k4z structure was solved by P.M.ALAHUHTA, Q.XU, M.E.HIMMEL, V.V.LUNIN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 25.0-2.1 Space group C2221 a (A) 60.578 b (A) 94.315 c (A) 113.487 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 16.1 Rfree (%) 22.4 Nickel Binding Sites: Nickel binding site 1 out of 1 in 3k4z Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Nickel in the PDB 3k4z. 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: A: Glu80, A: Gln81, A: His83, A: Glu174, A: Hoh453, A: Hoh523, A: Hoh524, A: Hoh525, A: Hoh526, conact list: Atom Atom Distance (A) Ni OE1 A:Glu80 4.36 Ni CD A:Glu80 4.90 Ni O A:Gln81 4.54 Ni NE2 A:His83 2.21 Ni ND1 A:His83 4.32 Ni CD2 A:His83 3.07 Ni CE1 A:His83 3.26 Ni CG A:His83 4.27 Ni OE2 A:Glu174 4.22 Ni CD A:Glu174 4.91 Ni O A:Hoh453 4.21 Ni O A:Hoh523 2.84 Ni O A:Hoh524 2.58 Ni O A:Hoh525 2.28 Ni O A:Hoh526 2.24 interactive model: