Copper in the structure of Crystal Structure of the Double Mutant CYS3SER/SER100PRO From Pseudomonas Aeruginosa At 1.8 A Resolution (pdb 1gr7)

The binding sites of Copper atom in the structure of Crystal Structure of the Double Mutant CYS3SER/SER100PRO From Pseudomonas Aeruginosa At 1.8 A Resolution (pdb code 1gr7). This binding sites where shown with 5.0 Angstroms radius around Copper atom. The 1gr7 structure was solved by M.OKVIST, N.BONANDER, A.SANDBERG, B.G.KARLSSON, U.KRENGEL, Y.XUE, L.SJOLIN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 72.5-1.8 Space group P212121 a (A) 47.790 b (A) 100.120 c (A) 106.370 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.488 Rfree (%) 20.751 Copper Binding Sites: Copper binding site 1 out of 4 in 1gr7 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Copper in the PDB 1gr7. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Copper atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Gly45, A: His46, A: Asn47, A: Cys112, A: Phe114, A: His117, A: Met121, conact list: Atom Atom Distance (A) Cu O A:Gly45 2.36 Cu N A:Gly45 4.92 Cu C A:Gly45 3.40 Cu CA A:Gly45 4.73 Cu NE2 A:His46 3.97 Cu N A:His46 3.78 Cu CB A:His46 3.52 Cu ND1 A:His46 1.93 Cu CD2 A:His46 4.11 Cu C A:His46 4.58 Cu CE1 A:His46 2.80 Cu CG A:His46 3.05 Cu CA A:His46 3.30 Cu N A:Asn47 4.71 Cu CB A:Cys112 3.32 Cu SG A:Cys112 2.16 Cu CA A:Cys112 4.72 Cu N A:Phe114 4.85 Cu CB A:Phe114 3.80 Cu CG A:Phe114 4.61 Cu CA A:Phe114 4.93 Cu NE2 A:His117 4.06 Cu CB A:His117 3.47 Cu ND1 A:His117 1.99 Cu CD2 A:His117 4.14 Cu CE1 A:His117 2.91 Cu CG A:His117 3.05 Cu CA A:His117 4.98 Cu CE A:Met121 4.06 Cu CG A:Met121 4.81 Cu SD A:Met121 3.29 interactive model: Copper binding site 2 out of 4 in 1gr7 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Copper in the PDB 1gr7. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Copper atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Met44, B: Gly45, B: His46, B: Asn47, B: Cys112, B: Phe114, B: His117, B: Met121, conact list: Atom Atom Distance (A) Cu O B:Met44 4.82 Cu C B:Met44 4.94 Cu O B:Gly45 2.27 Cu N B:Gly45 4.82 Cu C B:Gly45 3.30 Cu CA B:Gly45 4.63 Cu NE2 B:His46 4.05 Cu N B:His46 3.68 Cu CB B:His46 3.50 Cu ND1 B:His46 1.99 Cu CD2 B:His46 4.16 Cu C B:His46 4.51 Cu CE1 B:His46 2.89 Cu CG B:His46 3.08 Cu CA B:His46 3.24 Cu N B:Asn47 4.67 Cu CB B:Cys112 3.40 Cu SG B:Cys112 2.17 Cu CA B:Cys112 4.78 Cu N B:Phe114 4.80 Cu CB B:Phe114 3.74 Cu CG B:Phe114 4.59 Cu CA B:Phe114 4.86 Cu NE2 B:His117 4.07 Cu CB B:His117 3.47 Cu ND1 B:His117 2.00 Cu CD2 B:His117 4.15 Cu CE1 B:His117 2.92 Cu CG B:His117 3.06 Cu CA B:His117 4.96 Cu CE B:Met121 4.13 Cu CG B:Met121 4.90 Cu SD B:Met121 3.45 interactive model: Copper binding site 3 out of 4 in 1gr7 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Copper in the PDB 1gr7. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Copper atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: C: Met44, C: Gly45, C: His46, C: Asn47, C: Cys112, C: Phe114, C: His117, C: Met121, conact list: Atom Atom Distance (A) Cu O C:Met44 4.96 Cu C C:Met44 4.95 Cu O C:Gly45 2.21 Cu N C:Gly45 4.77 Cu C C:Gly45 3.24 Cu CA C:Gly45 4.57 Cu NE2 C:His46 4.13 Cu N C:His46 3.64 Cu CB C:His46 3.47 Cu ND1 C:His46 2.05 Cu CD2 C:His46 4.20 Cu C C:His46 4.45 Cu CE1 C:His46 3.00 Cu CG C:His46 3.09 Cu CA C:His46 3.19 Cu N C:Asn47 4.62 Cu CB C:Cys112 3.39 Cu SG C:Cys112 2.27 Cu CA C:Cys112 4.75 Cu N C:Phe114 4.75 Cu CB C:Phe114 3.75 Cu CG C:Phe114 4.55 Cu CA C:Phe114 4.86 Cu NE2 C:His117 4.09 Cu CB C:His117 3.47 Cu ND1 C:His117 2.02 Cu CD2 C:His117 4.17 Cu CE1 C:His117 2.94 Cu CG C:His117 3.07 Cu CA C:His117 4.95 Cu CE C:Met121 4.10 Cu CG C:Met121 4.92 Cu SD C:Met121 3.43 interactive model: Copper binding site 4 out of 4 in 1gr7 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Copper in the PDB 1gr7. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Copper atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: D: Gly45, D: His46, D: Asn47, D: Cys112, D: Phe114, D: His117, D: Met121, conact list: Atom Atom Distance (A) Cu O D:Gly45 2.39 Cu N D:Gly45 4.95 Cu C D:Gly45 3.39 Cu CA D:Gly45 4.72 Cu NE2 D:His46 4.08 Cu N D:His46 3.75 Cu CB D:His46 3.47 Cu ND1 D:His46 2.00 Cu CD2 D:His46 4.16 Cu C D:His46 4.55 Cu CE1 D:His46 2.93 Cu CG D:His46 3.06 Cu CA D:His46 3.28 Cu N D:Asn47 4.66 Cu CB D:Cys112 3.34 Cu SG D:Cys112 2.26 Cu CA D:Cys112 4.72 Cu N D:Phe114 4.80 Cu CB D:Phe114 3.86 Cu CG D:Phe114 4.65 Cu CA D:Phe114 4.94 Cu NE2 D:His117 4.03 Cu CB D:His117 3.46 Cu ND1 D:His117 1.98 Cu CD2 D:His117 4.12 Cu CE1 D:His117 2.89 Cu CG D:His117 3.04 Cu CA D:His117 4.96 Cu CE D:Met121 3.97 Cu CG D:Met121 4.85 Cu SD D:Met121 3.30 interactive model: