Copper in the structure of Mutation Of Alpha PHE55 of Methylamine Dehydrogenase Alters the Reorganization Energy and Electronic Coupling For Its Electron Transfer Reaction With Amicyanin (pdb 1mg2)

The binding sites of Copper atom in the structure of Mutation Of Alpha PHE55 of Methylamine Dehydrogenase Alters the Reorganization Energy and Electronic Coupling For Its Electron Transfer Reaction With Amicyanin (pdb code 1mg2). This binding sites where shown with 5.0 Angstroms radius around Copper atom. The 1mg2 structure was solved by D.SUN, Z.W.CHEN, F.S.MATHEWS, V.L.DAVIDSON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 50.0-2.2 Space group P1211 a (A) 79.122 b (A) 188.201 c (A) 127.100 alpha (°) 90.00 beta (°) 99.24 gamma (°) 90.00 Rfactor (%) 17.3 Rfree (%) 21 Copper Binding Sites: Copper binding site 1 out of 4 in 1mg2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Copper in the PDB 1mg2. 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: Pro52, C: His53, C: Asn54, C: Cys92, C: Pro94, C: His95, C: Met98, conact list: Atom Atom Distance (A) Cu O C:Pro52 3.76 Cu C C:Pro52 4.64 Cu NE2 C:His53 4.26 Cu N C:His53 4.71 Cu CB C:His53 3.61 Cu ND1 C:His53 2.16 Cu CD2 C:His53 4.30 Cu C C:His53 4.88 Cu CE1 C:His53 3.09 Cu CG C:His53 3.21 Cu CA C:His53 3.79 Cu N C:Asn54 4.80 Cu CB C:Cys92 3.15 Cu SG C:Cys92 2.21 Cu CA C:Cys92 4.58 Cu CD C:Pro94 4.98 Cu CG C:Pro94 4.53 Cu NE2 C:His95 4.03 Cu N C:His95 4.66 Cu CB C:His95 3.43 Cu ND1 C:His95 2.20 Cu CD2 C:His95 4.00 Cu CE1 C:His95 3.04 Cu CG C:His95 3.01 Cu CA C:His95 4.66 Cu CB C:Met98 4.73 Cu CE C:Met98 3.69 Cu CG C:Met98 4.30 Cu SD C:Met98 2.78 interactive model: Copper binding site 2 out of 4 in 1mg2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Copper in the PDB 1mg2. 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: G: Pro52, G: His53, G: Asn54, G: Cys92, G: Pro94, G: His95, G: Met98, conact list: Atom Atom Distance (A) Cu O G:Pro52 3.79 Cu C G:Pro52 4.64 Cu NE2 G:His53 4.16 Cu N G:His53 4.68 Cu CB G:His53 3.61 Cu ND1 G:His53 2.08 Cu CD2 G:His53 4.24 Cu C G:His53 4.85 Cu CE1 G:His53 2.99 Cu CG G:His53 3.16 Cu CA G:His53 3.76 Cu N G:Asn54 4.76 Cu CB G:Cys92 3.15 Cu SG G:Cys92 2.23 Cu CA G:Cys92 4.58 Cu CD G:Pro94 4.90 Cu CG G:Pro94 4.46 Cu NE2 G:His95 4.13 Cu N G:His95 4.57 Cu CB G:His95 3.44 Cu ND1 G:His95 2.09 Cu CD2 G:His95 4.13 Cu CE1 G:His95 3.04 Cu CG G:His95 3.05 Cu CA G:His95 4.62 Cu CB G:Met98 4.75 Cu CE G:Met98 3.66 Cu CG G:Met98 4.36 Cu SD G:Met98 2.82 interactive model: Copper binding site 3 out of 4 in 1mg2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Copper in the PDB 1mg2. 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: K: Pro52, K: His53, K: Asn54, K: Cys92, K: Pro94, K: His95, K: Met98, conact list: Atom Atom Distance (A) Cu O K:Pro52 3.79 Cu C K:Pro52 4.61 Cu NE2 K:His53 4.19 Cu N K:His53 4.62 Cu CB K:His53 3.53 Cu ND1 K:His53 2.08 Cu CD2 K:His53 4.22 Cu C K:His53 4.83 Cu CE1 K:His53 3.03 Cu CG K:His53 3.12 Cu CA K:His53 3.71 Cu N K:Asn54 4.80 Cu CB K:Cys92 3.20 Cu SG K:Cys92 2.33 Cu CA K:Cys92 4.64 Cu CG K:Pro94 4.65 Cu NE2 K:His95 4.24 Cu N K:His95 4.73 Cu CB K:His95 3.57 Cu ND1 K:His95 2.15 Cu CD2 K:His95 4.27 Cu CE1 K:His95 3.09 Cu CG K:His95 3.18 Cu CA K:His95 4.76 Cu CB K:Met98 4.77 Cu CE K:Met98 3.63 Cu CG K:Met98 4.32 Cu SD K:Met98 2.76 interactive model: Copper binding site 4 out of 4 in 1mg2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Copper in the PDB 1mg2. 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: O: Met28, O: Pro52, O: His53, O: Asn54, O: Cys92, O: Pro94, O: His95, O: Met98, conact list: Atom Atom Distance (A) Cu CE O:Met28 4.84 Cu O O:Pro52 3.73 Cu C O:Pro52 4.60 Cu NE2 O:His53 4.24 Cu N O:His53 4.65 Cu CB O:His53 3.55 Cu ND1 O:His53 2.13 Cu CD2 O:His53 4.27 Cu C O:His53 4.85 Cu CE1 O:His53 3.08 Cu CG O:His53 3.17 Cu CA O:His53 3.74 Cu N O:Asn54 4.78 Cu CB O:Cys92 3.28 Cu SG O:Cys92 2.31 Cu CA O:Cys92 4.71 Cu CD O:Pro94 4.94 Cu CG O:Pro94 4.48 Cu NE2 O:His95 4.29 Cu N O:His95 4.62 Cu CB O:His95 3.41 Cu ND1 O:His95 2.19 Cu CD2 O:His95 4.23 Cu CE1 O:His95 3.20 Cu CG O:His95 3.10 Cu CA O:His95 4.63 Cu CB O:Met98 4.99 Cu CE O:Met98 3.74 Cu CG O:Met98 4.53 Cu SD O:Met98 2.96 interactive model: