Cadmium in the structure of Aquifex Aeolicus KDO8P Synthase in Complex With Pep, E4P and Cadmium (pdb 1fwt)

The binding sites of Cadmium atom in the structure of Aquifex Aeolicus KDO8P Synthase in Complex With Pep, E4P and Cadmium (pdb code 1fwt). This binding sites where shown with 5.0 Angstroms radius around Cadmium atom. The 1fwt structure was solved by H.S.DUEWEL, S.RADAEV, J.WANG, R.W.WOODARD, D.L.GATTI, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 25.4-1.9 Space group P3121 a (A) 84.164 b (A) 84.164 c (A) 159.737 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 19.7 Rfree (%) 22.2 Cadmium Binding Sites: Cadmium binding site 1 out of 2 in 1fwt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Cadmium in the PDB 1fwt. 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: Cys1011, A: Lys1041, A: Lys1046, A: His1185, A: Glu1222, A: Asp1233, A: Pep1268, A: E4p1269, A: Hoh3097, conact list: Atom Atom Distance (A) Cd CB A:Cys1011 3.52 Cd SG A:Cys1011 2.53 Cd CA A:Cys1011 4.33 Cd NZ A:Lys1041 4.61 Cd CE A:Lys1046 4.75 Cd NZ A:Lys1046 3.93 Cd NE2 A:His1185 2.43 Cd ND1 A:His1185 4.34 Cd CD2 A:His1185 3.51 Cd CE1 A:His1185 3.18 Cd CG A:His1185 4.54 Cd OE1 A:Glu1222 2.33 Cd OE2 A:Glu1222 2.45 Cd CD A:Glu1222 2.69 Cd CG A:Glu1222 4.17 Cd CB A:Asp1233 3.99 Cd OD2 A:Asp1233 2.03 Cd OD1 A:Asp1233 4.19 Cd CG A:Asp1233 3.24 Cd C1 A:Pep1268 4.30 Cd O1 A:Pep1268 4.11 Cd O2' A:Pep1268 4.68 Cd C2 A:Pep1268 4.74 Cd O1 A:E4p1269 4.78 Cd O A:Hoh3097 2.30 interactive model: Cadmium binding site 2 out of 2 in 1fwt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Cadmium in the PDB 1fwt. 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: B: Cys2011, B: Lys2041, B: Lys2046, B: His2185, B: Glu2222, B: Ser2232, B: Asp2233, B: Pep2268, B: Hoh3192, conact list: Atom Atom Distance (A) Cd CB B:Cys2011 3.48 Cd SG B:Cys2011 2.57 Cd CA B:Cys2011 4.33 Cd NZ B:Lys2041 4.67 Cd CE B:Lys2046 4.81 Cd NZ B:Lys2046 4.10 Cd NE2 B:His2185 2.41 Cd ND1 B:His2185 4.18 Cd CD2 B:His2185 3.55 Cd CE1 B:His2185 2.99 Cd CG B:His2185 4.48 Cd OE1 B:Glu2222 2.29 Cd OE2 B:Glu2222 2.46 Cd CD B:Glu2222 2.67 Cd CG B:Glu2222 4.14 Cd OG B:Ser2232 4.66 Cd CB B:Asp2233 3.91 Cd OD2 B:Asp2233 1.95 Cd OD1 B:Asp2233 4.10 Cd CG B:Asp2233 3.15 Cd C1 B:Pep2268 4.32 Cd O1 B:Pep2268 4.11 Cd O2' B:Pep2268 4.71 Cd C2 B:Pep2268 4.74 Cd O B:Hoh3192 2.42 interactive model: