Iron in the structure of Site-Specific Glycosylation of Hemoglobin Utilizing Oxime Ligation Chemistry As A Viable Alternative to Pegylation (pdb 3pi8)

The binding sites of Iron atom in the structure of Site-Specific Glycosylation of Hemoglobin Utilizing Oxime Ligation Chemistry As A Viable Alternative to Pegylation (pdb code 3pi8). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3pi8 structure was solved by V.S.BHATT, T.J.STYSLINGER, N.ZHANG, P.G.WANG, A.F.PALMER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 38.1-2.2 Space group P212121 a (A) 61.977 b (A) 72.995 c (A) 128.483 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 22.6 Rfree (%) 28.1 Iron Binding Sites: Iron binding site 1 out of 4 in 3pi8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3pi8. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: His58, A: His87, A: Hem142, A: Cmo143, conact list: Atom Atom Distance (A) Fe NE2 A:His58 4.59 Fe CE1 A:His58 4.98 Fe NE2 A:His87 2.04 Fe ND1 A:His87 4.13 Fe CD2 A:His87 3.02 Fe CE1 A:His87 3.03 Fe CG A:His87 4.16 Fe C2D A:Hem142 4.35 Fe NC A:Hem142 2.09 Fe CHB A:Hem142 3.48 Fe CHC A:Hem142 3.46 Fe C3D A:Hem142 4.35 Fe NA A:Hem142 2.10 Fe CHA A:Hem142 3.44 Fe C2A A:Hem142 4.32 Fe C1D A:Hem142 3.10 Fe C4A A:Hem142 3.12 Fe C4B A:Hem142 3.13 Fe C3A A:Hem142 4.33 Fe C4C A:Hem142 3.08 Fe C2B A:Hem142 4.36 Fe C1C A:Hem142 3.10 Fe C2C A:Hem142 4.30 Fe ND A:Hem142 2.11 Fe CHD A:Hem142 3.43 Fe C1B A:Hem142 3.14 Fe NB A:Hem142 2.12 Fe FE A:Hem142 0.00 Fe C3C A:Hem142 4.30 Fe C3B A:Hem142 4.35 Fe C4D A:Hem142 3.11 Fe C1A A:Hem142 3.10 Fe O A:Cmo143 3.84 Fe C A:Cmo143 2.77 interactive model: Iron binding site 2 out of 4 in 3pi8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3pi8. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: His63, B: Val67, B: His92, B: Hem147, B: Cmo148, conact list: Atom Atom Distance (A) Fe NE2 B:His63 4.40 Fe CG2 B:Val67 4.87 Fe NE2 B:His92 2.06 Fe ND1 B:His92 4.16 Fe CD2 B:His92 3.04 Fe CE1 B:His92 3.05 Fe CG B:His92 4.19 Fe C2D B:Hem147 4.38 Fe NC B:Hem147 2.14 Fe CHB B:Hem147 3.42 Fe CHC B:Hem147 3.45 Fe C3D B:Hem147 4.36 Fe NA B:Hem147 2.05 Fe CHA B:Hem147 3.42 Fe C2A B:Hem147 4.28 Fe C1D B:Hem147 3.15 Fe C4A B:Hem147 3.07 Fe C4B B:Hem147 3.06 Fe C3A B:Hem147 4.29 Fe C4C B:Hem147 3.15 Fe C2B B:Hem147 4.27 Fe C1C B:Hem147 3.12 Fe C2C B:Hem147 4.34 Fe ND B:Hem147 2.14 Fe CHD B:Hem147 3.50 Fe C1B B:Hem147 3.06 Fe NB B:Hem147 2.04 Fe FE B:Hem147 0.00 Fe C3C B:Hem147 4.36 Fe C3B B:Hem147 4.28 Fe C4D B:Hem147 3.11 Fe C1A B:Hem147 3.06 Fe O B:Cmo148 4.20 Fe C B:Cmo148 3.08 interactive model: Iron binding site 3 out of 4 in 3pi8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3pi8. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: C: His58, C: His87, C: Hem142, C: Cmo143, conact list: Atom Atom Distance (A) Fe NE2 C:His58 4.61 Fe NE2 C:His87 2.11 Fe ND1 C:His87 4.21 Fe CD2 C:His87 3.06 Fe CE1 C:His87 3.12 Fe CG C:His87 4.22 Fe C2D C:Hem142 4.33 Fe NC C:Hem142 2.09 Fe CHB C:Hem142 3.45 Fe CHC C:Hem142 3.48 Fe C3D C:Hem142 4.34 Fe NA C:Hem142 2.08 Fe CHA C:Hem142 3.44 Fe C2A C:Hem142 4.30 Fe C1D C:Hem142 3.09 Fe C4A C:Hem142 3.08 Fe C4B C:Hem142 3.14 Fe C3A C:Hem142 4.30 Fe C4C C:Hem142 3.08 Fe C2B C:Hem142 4.35 Fe C1C C:Hem142 3.11 Fe C2C C:Hem142 4.31 Fe ND C:Hem142 2.09 Fe CHD C:Hem142 3.43 Fe C1B C:Hem142 3.12 Fe NB C:Hem142 2.12 Fe FE C:Hem142 0.00 Fe C3C C:Hem142 4.30 Fe C3B C:Hem142 4.35 Fe C4D C:Hem142 3.10 Fe C1A C:Hem142 3.09 Fe O C:Cmo143 3.99 Fe C C:Cmo143 2.91 interactive model: Iron binding site 4 out of 4 in 3pi8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3pi8. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: D: His63, D: His92, D: Hem147, D: Cmo148, conact list: Atom Atom Distance (A) Fe NE2 D:His63 4.46 Fe NE2 D:His92 2.10 Fe ND1 D:His92 4.21 Fe CD2 D:His92 3.03 Fe CE1 D:His92 3.13 Fe CG D:His92 4.20 Fe C2D D:Hem147 4.30 Fe NC D:Hem147 2.08 Fe CHB D:Hem147 3.48 Fe CHC D:Hem147 3.49 Fe C3D D:Hem147 4.32 Fe NA D:Hem147 2.12 Fe CHA D:Hem147 3.45 Fe C2A D:Hem147 4.36 Fe C1D D:Hem147 3.07 Fe C4A D:Hem147 3.13 Fe C4B D:Hem147 3.16 Fe C3A D:Hem147 4.36 Fe C4C D:Hem147 3.07 Fe C2B D:Hem147 4.36 Fe C1C D:Hem147 3.11 Fe C2C D:Hem147 4.30 Fe ND D:Hem147 2.09 Fe CHD D:Hem147 3.40 Fe C1B D:Hem147 3.14 Fe NB D:Hem147 2.14 Fe FE D:Hem147 0.00 Fe C3C D:Hem147 4.29 Fe C3B D:Hem147 4.38 Fe C4D D:Hem147 3.10 Fe C1A D:Hem147 3.13 Fe O D:Cmo148 4.23 Fe C D:Cmo148 3.07 interactive model: