Copper in the structure of Agao in Complex With WC4D3 (Ru-Wire Inhibitor, 4-Carbon Linker, Delta Enantiomer, Data Set 3) (pdb 2cfg)

The binding sites of Copper atom in the structure of Agao in Complex With WC4D3 (Ru-Wire Inhibitor, 4-Carbon Linker, Delta Enantiomer, Data Set 3) (pdb code 2cfg). This binding sites where shown with 5.0 Angstroms radius around Copper atom. The 2cfg structure was solved by D.B.LANGLEY, A.P.DUFF, H.C.FREEMAN, J.M.GUSS, G.A.JUDA, D.M.DOOLEY, S.M.CONTAKES, N.W.HALPERN-MANNERS, A.R.DUNN, H.B.GRAY, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 30.0-1.6 Space group C121 a (A) 192.369 b (A) 62.948 c (A) 158.131 alpha (°) 90.00 beta (°) 117.46 gamma (°) 90.00 Rfactor (%) 20.3 Rfree (%) 22.4 Copper Binding Sites: Copper binding site 1 out of 2 in 2cfg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Copper in the PDB 2cfg. 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: Tpq382, A: Val406, A: His431, A: His433, A: His592, A: Pro594, A: Met602, A: Hoh2145, A: Hoh2198, A: Hoh2210, A: Hoh2229, conact list: Atom Atom Distance (A) Cu H3 A:Tpq382 4.66 Cu O2 A:Tpq382 4.88 Cu HG11 A:Val406 4.73 Cu CD2 A:His431 2.96 Cu CG A:His431 4.12 Cu HD2 A:His431 3.10 Cu NE2 A:His431 2.04 Cu HE1 A:His431 3.30 Cu ND1 A:His431 4.14 Cu CE1 A:His431 3.07 Cu CD2 A:His433 3.05 Cu CG A:His433 4.21 Cu HD2 A:His433 3.21 Cu NE2 A:His433 2.08 Cu HE1 A:His433 3.27 Cu ND1 A:His433 4.19 Cu CE1 A:His433 3.08 Cu HB2 A:His592 3.17 Cu CB A:His592 3.35 Cu HB3 A:His592 3.18 Cu CD2 A:His592 4.16 Cu CG A:His592 3.04 Cu CA A:His592 4.87 Cu NE2 A:His592 4.13 Cu HE1 A:His592 3.19 Cu ND1 A:His592 2.03 Cu CE1 A:His592 3.01 Cu HG3 A:Pro594 4.84 Cu HE3 A:Met602 4.81 Cu SD A:Met602 4.93 Cu SD A:Met602 4.89 Cu CE A:Met602 4.87 Cu HE2 A:Met602 4.06 Cu O A:Hoh2145 4.46 Cu O A:Hoh2198 2.64 Cu O A:Hoh2210 4.55 Cu O A:Hoh2229 2.26 interactive model: Copper binding site 2 out of 2 in 2cfg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Copper in the PDB 2cfg. 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: Tpq382, B: Val406, B: His431, B: His433, B: His592, B: Pro594, B: Met602, B: Hoh2192, B: Hoh2252, B: Hoh2263, B: Hoh2282, conact list: Atom Atom Distance (A) Cu H3 B:Tpq382 4.70 Cu O2 B:Tpq382 4.88 Cu HG11 B:Val406 4.64 Cu CD2 B:His431 3.00 Cu CG B:His431 4.15 Cu HD2 B:His431 3.15 Cu NE2 B:His431 2.07 Cu HE1 B:His431 3.29 Cu ND1 B:His431 4.16 Cu CE1 B:His431 3.08 Cu CD2 B:His433 2.97 Cu CG B:His433 4.14 Cu HD2 B:His433 3.12 Cu NE2 B:His433 2.03 Cu HE1 B:His433 3.28 Cu ND1 B:His433 4.15 Cu CE1 B:His433 3.06 Cu HB2 B:His592 3.19 Cu CB B:His592 3.35 Cu HB3 B:His592 3.18 Cu CD2 B:His592 4.11 Cu CG B:His592 3.00 Cu CA B:His592 4.87 Cu HD2 B:His592 4.97 Cu NE2 B:His592 4.05 Cu HE1 B:His592 3.10 Cu ND1 B:His592 1.96 Cu CE1 B:His592 2.93 Cu HG3 B:Pro594 4.87 Cu HE3 B:Met602 4.62 Cu SD B:Met602 4.96 Cu SD B:Met602 4.96 Cu CE B:Met602 4.96 Cu HE2 B:Met602 4.16 Cu O B:Hoh2192 4.47 Cu O B:Hoh2252 2.74 Cu O B:Hoh2263 4.59 Cu O B:Hoh2282 2.14 interactive model: