Iron in the structure of Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex (pdb 1b86)

The binding sites of Iron atom in the structure of Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex (pdb code 1b86). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1b86 structure was solved by V.RICHARD, G.G.DODSON, Y.MAUGUEN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 10.0-2.5 Space group P21212A a (A) 96.300 b (A) 98.080 c (A) 65.760 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 16.9 Rfree (%) n/a Iron Binding Sites: Iron binding site 1 out of 4 in 1b86 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1b86. 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: Leu91, A: Hem143, A: Oxy144, conact list: Atom Atom Distance (A) Fe NE2 A:His58 4.22 Fe CE1 A:His58 4.44 Fe NE2 A:His87 2.10 Fe ND1 A:His87 4.28 Fe CD2 A:His87 3.23 Fe CE1 A:His87 3.10 Fe CG A:His87 4.37 Fe CD1 A:Leu91 4.55 Fe C2D A:Hem143 4.33 Fe NC A:Hem143 2.06 Fe CHB A:Hem143 3.51 Fe CHC A:Hem143 3.50 Fe C3D A:Hem143 4.25 Fe NA A:Hem143 1.99 Fe CHA A:Hem143 3.24 Fe C2A A:Hem143 4.19 Fe C1D A:Hem143 3.11 Fe C4A A:Hem143 3.08 Fe C4B A:Hem143 3.08 Fe C3A A:Hem143 4.27 Fe C4C A:Hem143 3.11 Fe C2B A:Hem143 4.27 Fe C1C A:Hem143 3.11 Fe C2C A:Hem143 4.36 Fe ND A:Hem143 2.01 Fe CHD A:Hem143 3.56 Fe C1B A:Hem143 3.03 Fe NB A:Hem143 2.02 Fe FE A:Hem143 0.00 Fe C3C A:Hem143 4.37 Fe C3B A:Hem143 4.31 Fe C4D A:Hem143 3.02 Fe C1A A:Hem143 2.98 Fe O1 A:Oxy144 1.93 Fe O2 A:Oxy144 2.83 interactive model: Iron binding site 2 out of 4 in 1b86 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1b86. 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: His206, B: Val210, B: His235, B: Hem291, B: Hoh126, conact list: Atom Atom Distance (A) Fe NE2 B:His206 4.08 Fe CE1 B:His206 4.46 Fe CG2 B:Val210 4.08 Fe NE2 B:His235 2.12 Fe ND1 B:His235 4.29 Fe CD2 B:His235 3.28 Fe CE1 B:His235 3.12 Fe CG B:His235 4.40 Fe C2D B:Hem291 4.23 Fe NC B:Hem291 2.01 Fe CHB B:Hem291 3.49 Fe CHC B:Hem291 3.42 Fe C3D B:Hem291 4.24 Fe NA B:Hem291 2.03 Fe CHA B:Hem291 3.45 Fe C2A B:Hem291 4.25 Fe C1D B:Hem291 3.00 Fe C4A B:Hem291 3.08 Fe C4B B:Hem291 3.08 Fe C3A B:Hem291 4.30 Fe C4C B:Hem291 3.07 Fe C2B B:Hem291 4.32 Fe C1C B:Hem291 3.06 Fe C2C B:Hem291 4.30 Fe ND B:Hem291 1.98 Fe CHD B:Hem291 3.41 Fe C1B B:Hem291 3.09 Fe NB B:Hem291 2.03 Fe FE B:Hem291 0.00 Fe C3C B:Hem291 4.30 Fe C3B B:Hem291 4.29 Fe C4D B:Hem291 3.03 Fe C1A B:Hem291 3.04 Fe O B:Hoh126 2.53 interactive model: Iron binding site 3 out of 4 in 1b86 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1b86. 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: His458, C: His487, C: Leu491, C: Hem543, C: Oxy544, conact list: Atom Atom Distance (A) Fe NE2 C:His458 4.37 Fe CE1 C:His458 4.65 Fe NE2 C:His487 2.11 Fe ND1 C:His487 4.26 Fe CD2 C:His487 3.33 Fe CE1 C:His487 3.07 Fe CG C:His487 4.42 Fe CD1 C:Leu491 4.60 Fe C2D C:Hem543 4.31 Fe NC C:Hem543 2.00 Fe CHB C:Hem543 3.47 Fe CHC C:Hem543 3.48 Fe C3D C:Hem543 4.28 Fe NA C:Hem543 2.02 Fe CHA C:Hem543 3.35 Fe C2A C:Hem543 4.34 Fe C1D C:Hem543 3.10 Fe C4A C:Hem543 3.08 Fe C4B C:Hem543 3.05 Fe C3A C:Hem543 4.32 Fe C4C C:Hem543 3.04 Fe C2B C:Hem543 4.25 Fe C1C C:Hem543 3.01 Fe C2C C:Hem543 4.25 Fe ND C:Hem543 2.02 Fe CHD C:Hem543 3.55 Fe C1B C:Hem543 3.03 Fe NB C:Hem543 2.00 Fe FE C:Hem543 0.00 Fe C3C C:Hem543 4.25 Fe C3B C:Hem543 4.28 Fe C4D C:Hem543 3.03 Fe C1A C:Hem543 3.08 Fe O1 C:Oxy544 2.03 Fe O2 C:Oxy544 3.14 interactive model: Iron binding site 4 out of 4 in 1b86 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1b86. 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: His606, D: Val610, D: His635, D: Leu639, D: Hem691, D: Hoh127, conact list: Atom Atom Distance (A) Fe NE2 D:His606 4.15 Fe CE1 D:His606 4.43 Fe CG2 D:Val610 4.16 Fe NE2 D:His635 2.07 Fe ND1 D:His635 4.03 Fe CD2 D:His635 3.33 Fe CE1 D:His635 2.77 Fe CG D:His635 4.32 Fe CD1 D:Leu639 4.97 Fe C2D D:Hem691 4.21 Fe NC D:Hem691 1.97 Fe CHB D:Hem691 3.48 Fe CHC D:Hem691 3.42 Fe C3D D:Hem691 4.20 Fe NA D:Hem691 2.02 Fe CHA D:Hem691 3.50 Fe C2A D:Hem691 4.27 Fe C1D D:Hem691 2.98 Fe C4A D:Hem691 3.03 Fe C4B D:Hem691 3.02 Fe C3A D:Hem691 4.27 Fe C4C D:Hem691 2.97 Fe C2B D:Hem691 4.23 Fe C1C D:Hem691 3.01 Fe C2C D:Hem691 4.21 Fe ND D:Hem691 1.98 Fe CHD D:Hem691 3.39 Fe C1B D:Hem691 3.03 Fe NB D:Hem691 2.03 Fe FE D:Hem691 0.00 Fe C3C D:Hem691 4.20 Fe C3B D:Hem691 4.23 Fe C4D D:Hem691 3.03 Fe C1A D:Hem691 3.09 Fe O D:Hoh127 2.17 interactive model: