Cadmium in the structure of Structure of Glutathione S-Transferase III in Apo Form (pdb 1aw9)

The binding sites of Cadmium atom in the structure of Structure of Glutathione S-Transferase III in Apo Form (pdb code 1aw9). This binding sites where shown with 5.0 Angstroms radius around Cadmium atom. The 1aw9 structure was solved by T.NEUEFEIND, R.HUBER, P.REINEMER, J.KNAEBLEIN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 8.0-2.2 Space group P6322 a (A) 97.770 b (A) 97.770 c (A) 116.450 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 19.7 Rfree (%) n/a Cadmium Binding Sites: Cadmium binding site 1 out of 5 in 1aw9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Cadmium in the PDB 1aw9. 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: Trp99, A: His150, A: Arg153, A: Asn154, A: Hoh276, A: Hoh314, A: Hoh331, A: Hoh385, conact list: Atom Atom Distance (A) Cd CZ2 A:Trp99 4.54 Cd HE1 A:Trp99 4.03 Cd NE1 A:Trp99 4.75 Cd NE2 A:His150 4.31 Cd CB A:His150 3.95 Cd ND1 A:His150 2.36 Cd CD2 A:His150 4.52 Cd CE1 A:His150 3.11 Cd HD1 A:His150 1.45 Cd CG A:His150 3.50 Cd CA A:His150 4.36 Cd HE A:Arg153 4.61 Cd HH21 A:Arg153 3.78 Cd NH2 A:Arg153 4.70 Cd HD21 A:Asn154 3.93 Cd HD22 A:Asn154 4.42 Cd ND2 A:Asn154 4.44 Cd O A:Hoh276 2.92 Cd H1 A:Hoh276 3.50 Cd H2 A:Hoh276 3.70 Cd O A:Hoh314 3.88 Cd H1 A:Hoh314 4.06 Cd H2 A:Hoh314 4.49 Cd O A:Hoh331 2.91 Cd H1 A:Hoh331 3.64 Cd H2 A:Hoh331 2.83 Cd O A:Hoh385 1.82 Cd H1 A:Hoh385 2.59 Cd H2 A:Hoh385 1.55 interactive model: Cadmium binding site 2 out of 5 in 1aw9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Cadmium in the PDB 1aw9. 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: Ala152, A: His190, A: Hoh335, A: Hoh354, A: Hoh387, conact list: Atom Atom Distance (A) Cd O A:Ala152 4.54 Cd CA A:Ala152 4.84 Cd NE2 A:His190 3.72 Cd ND1 A:His190 3.52 Cd CD2 A:His190 4.86 Cd CE1 A:His190 2.70 Cd HD1 A:His190 3.54 Cd HE2 A:His190 3.85 Cd CG A:His190 4.77 Cd O A:Hoh335 4.90 Cd H2 A:Hoh335 4.89 Cd O A:Hoh354 4.35 Cd H2 A:Hoh354 4.40 Cd O A:Hoh387 4.81 Cd H2 A:Hoh387 4.38 interactive model: Cadmium binding site 3 out of 5 in 1aw9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Cadmium in the PDB 1aw9. 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: Glu138, A: Hoh251, A: Hoh312, A: Hoh320, A: Hoh380, conact list: Atom Atom Distance (A) Cd OE1 A:Glu138 2.68 Cd OE2 A:Glu138 2.47 Cd CD A:Glu138 2.87 Cd CG A:Glu138 4.30 Cd H1 A:Hoh251 4.24 Cd H2 A:Hoh251 4.77 Cd O A:Hoh312 4.07 Cd H1 A:Hoh312 4.76 Cd H2 A:Hoh312 3.29 Cd O A:Hoh320 4.58 Cd H1 A:Hoh320 4.19 Cd O A:Hoh380 3.21 Cd H1 A:Hoh380 3.71 Cd H2 A:Hoh380 2.52 interactive model: Cadmium binding site 4 out of 5 in 1aw9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Cadmium in the PDB 1aw9. 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: His105, A: His106, A: Hoh232, A: Hoh256, A: Hoh383, conact list: Atom Atom Distance (A) Cd CB A:His105 3.98 Cd CD2 A:His105 4.74 Cd CG A:His105 4.59 Cd NE2 A:His106 3.31 Cd ND1 A:His106 3.58 Cd CD2 A:His106 4.51 Cd CE1 A:His106 2.58 Cd HD1 A:His106 3.88 Cd HE2 A:His106 3.29 Cd CG A:His106 4.64 Cd H1 A:Hoh232 4.80 Cd O A:Hoh256 4.82 Cd H1 A:Hoh256 3.90 Cd H2 A:Hoh256 4.86 Cd O A:Hoh383 3.25 Cd H1 A:Hoh383 2.36 Cd H2 A:Hoh383 3.32 interactive model: Cadmium binding site 5 out of 5 in 1aw9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Cadmium in the PDB 1aw9. 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: Asp28, conact list: Atom Atom Distance (A) Cd CB A:Asp28 4.64 Cd OD2 A:Asp28 2.47 Cd OD1 A:Asp28 3.38 Cd CG A:Asp28 3.25 interactive model: