Cadmium in the structure of Co-Crystals of Demetallized Concanavalin A With Cadmium Having A Cadmium Ion Bound in Both The S1 Site and the S2 Site (pdb 2enr)

The binding sites of Cadmium atom in the structure of Co-Crystals of Demetallized Concanavalin A With Cadmium Having A Cadmium Ion Bound in Both The S1 Site and the S2 Site (pdb code 2enr). This binding sites where shown with 5.0 Angstroms radius around Cadmium atom. The 2enr structure was solved by J.BOUCKAERT, R.LORIS, L.WYNS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 10.0-2.4 Space group I222 a (A) 63.200 b (A) 87.690 c (A) 89.230 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.3 Rfree (%) n/a Cadmium Binding Sites: Cadmium binding site 1 out of 2 in 2enr Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Cadmium in the PDB 2enr. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Cadmium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Glu8, A: Asp10, A: Asp19, A: His24, A: Val32, A: Ser34, A: Cd242, A: Hoh243, A: Hoh244, A: Hoh246, A: Hoh266, conact list: Atom Atom Distance (A) Cd OE1 A:Glu8 3.74 Cd OE2 A:Glu8 2.54 Cd CD A:Glu8 3.50 Cd CG A:Glu8 4.82 Cd CB A:Asp10 3.83 Cd OD2 A:Asp10 2.32 Cd OD1 A:Asp10 4.32 Cd CG A:Asp10 3.35 Cd CB A:Asp19 4.30 Cd OD2 A:Asp19 3.43 Cd OD1 A:Asp19 2.82 Cd CG A:Asp19 3.25 Cd CA A:Asp19 4.63 Cd NE2 A:His24 2.33 Cd ND1 A:His24 4.40 Cd CD2 A:His24 3.13 Cd CE1 A:His24 3.37 Cd CG A:His24 4.33 Cd O A:Val32 4.58 Cd HG A:Ser34 4.05 Cd H A:Ser34 4.69 Cd OG A:Ser34 4.11 Cd CD A:Cd242 4.21 Cd O A:Hoh243 2.26 Cd H1 A:Hoh243 2.54 Cd H2 A:Hoh243 2.70 Cd O A:Hoh244 4.16 Cd H1 A:Hoh244 4.65 Cd H2 A:Hoh244 4.93 Cd O A:Hoh246 2.57 Cd H1 A:Hoh246 3.31 Cd H2 A:Hoh246 2.02 Cd O A:Hoh266 4.09 Cd H1 A:Hoh266 3.53 Cd H2 A:Hoh266 4.76 interactive model: Cadmium binding site 2 out of 2 in 2enr Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Cadmium in the PDB 2enr. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Cadmium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Asp10, A: Tyr12, A: Pro13, A: Asn14, A: Asp19, A: His24, A: Asp208, A: Arg228, A: Cd241, A: Hoh243, A: Hoh244, A: Hoh245, conact list: Atom Atom Distance (A) Cd CB A:Asp10 4.38 Cd OD2 A:Asp10 2.69 Cd OD1 A:Asp10 2.42 Cd CG A:Asp10 2.89 Cd N A:Tyr12 4.35 Cd CB A:Tyr12 4.44 Cd C A:Tyr12 3.62 Cd CA A:Tyr12 4.36 Cd O A:Tyr12 2.42 Cd H A:Tyr12 3.72 Cd N A:Pro13 4.56 Cd C A:Pro13 4.77 Cd CA A:Pro13 4.69 Cd N A:Asn14 3.98 Cd CB A:Asn14 4.32 Cd H A:Asn14 3.05 Cd OD1 A:Asn14 3.09 Cd CG A:Asn14 4.08 Cd CA A:Asn14 4.76 Cd CB A:Asp19 4.73 Cd OD2 A:Asp19 2.42 Cd OD1 A:Asp19 3.88 Cd CG A:Asp19 3.48 Cd NE2 A:His24 4.78 Cd CE1 A:His24 4.61 Cd O A:Asp208 4.76 Cd OD1 A:Asp208 4.91 Cd O A:Arg228 4.98 Cd CD A:Cd241 4.21 Cd O A:Hoh243 4.37 Cd H1 A:Hoh243 4.58 Cd H2 A:Hoh243 3.63 Cd O A:Hoh244 2.83 Cd H1 A:Hoh244 2.46 Cd H2 A:Hoh244 3.42 Cd O A:Hoh245 2.70 Cd H1 A:Hoh245 2.92 Cd H2 A:Hoh245 2.89 interactive model: