Iron in the structure of Crystal Structure Of Deoxy Hbbetayq, A Site Directed Mutant of Hba (pdb 1j7w)

The binding sites of Iron atom in the structure of Crystal Structure Of Deoxy Hbbetayq, A Site Directed Mutant of Hba (pdb code 1j7w). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1j7w structure was solved by A.E.MIELE, F.DRAGHI, A.ARCOVITO, A.BELLELLI, M.BRUNORI, C.TRAVAGLINI-ALLOCATELLI, B.VALLONE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 29.0-2.0 Space group P1211 a (A) 63.360 b (A) 84.320 c (A) 54.000 alpha (°) 90.00 beta (°) 99.43 gamma (°) 90.00 Rfactor (%) 18.1 Rfree (%) 22.3 Iron Binding Sites: Iron binding site 1 out of 4 in 1j7w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1j7w. 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: Val62, A: His87, A: Leu91, A: Hem142, conact list: Atom Atom Distance (A) Fe NE2 A:His58 4.31 Fe CE1 A:His58 4.29 Fe CG2 A:Val62 4.94 Fe NE2 A:His87 2.33 Fe ND1 A:His87 4.46 Fe CD2 A:His87 3.26 Fe CE1 A:His87 3.34 Fe CG A:His87 4.45 Fe CD1 A:Leu91 4.65 Fe C2D A:Hem142 4.29 Fe NC A:Hem142 2.06 Fe CHB A:Hem142 3.55 Fe CHC A:Hem142 3.37 Fe C3D A:Hem142 4.24 Fe NA A:Hem142 2.08 Fe CHA A:Hem142 3.40 Fe C2A A:Hem142 4.34 Fe C1D A:Hem142 3.09 Fe C4A A:Hem142 3.14 Fe C4B A:Hem142 3.02 Fe C3A A:Hem142 4.37 Fe C4C A:Hem142 3.11 Fe C2B A:Hem142 4.30 Fe C1C A:Hem142 3.07 Fe C2C A:Hem142 4.34 Fe ND A:Hem142 2.00 Fe CHD A:Hem142 3.52 Fe C1B A:Hem142 3.10 Fe NB A:Hem142 2.01 Fe FE A:Hem142 0.00 Fe C3C A:Hem142 4.35 Fe C3B A:Hem142 4.27 Fe C4D A:Hem142 3.02 Fe C1A A:Hem142 3.08 interactive model: Iron binding site 2 out of 4 in 1j7w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1j7w. 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: Tyr28, B: Gln63, B: Val67, B: His92, B: Leu96, B: Hem147, conact list: Atom Atom Distance (A) Fe OH B:Tyr28 4.87 Fe NE2 B:Gln63 4.31 Fe CG2 B:Val67 4.11 Fe NE2 B:His92 2.23 Fe ND1 B:His92 4.23 Fe CD2 B:His92 3.39 Fe CE1 B:His92 3.03 Fe CG B:His92 4.45 Fe CD1 B:Leu96 4.89 Fe C2D B:Hem147 4.34 Fe NC B:Hem147 2.10 Fe CHB B:Hem147 3.42 Fe CHC B:Hem147 3.44 Fe C3D B:Hem147 4.31 Fe NA B:Hem147 2.05 Fe CHA B:Hem147 3.44 Fe C2A B:Hem147 4.32 Fe C1D B:Hem147 3.12 Fe C4A B:Hem147 3.06 Fe C4B B:Hem147 3.05 Fe C3A B:Hem147 4.32 Fe C4C B:Hem147 3.14 Fe C2B B:Hem147 4.27 Fe C1C B:Hem147 3.09 Fe C2C B:Hem147 4.39 Fe ND B:Hem147 2.04 Fe CHD B:Hem147 3.54 Fe C1B B:Hem147 3.07 Fe NB B:Hem147 2.02 Fe FE B:Hem147 0.00 Fe C3C B:Hem147 4.42 Fe C3B B:Hem147 4.27 Fe C4D B:Hem147 3.09 Fe C1A B:Hem147 3.08 interactive model: Iron binding site 3 out of 4 in 1j7w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1j7w. 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: Leu91, C: Hem142, C: Hoh189, conact list: Atom Atom Distance (A) Fe NE2 C:His58 4.46 Fe CE1 C:His58 4.60 Fe NE2 C:His87 2.45 Fe ND1 C:His87 4.48 Fe CD2 C:His87 3.62 Fe CE1 C:His87 3.20 Fe CG C:His87 4.67 Fe CD1 C:Leu91 4.41 Fe C2D C:Hem142 4.30 Fe NC C:Hem142 2.07 Fe CHB C:Hem142 3.48 Fe CHC C:Hem142 3.46 Fe C3D C:Hem142 4.29 Fe NA C:Hem142 2.06 Fe CHA C:Hem142 3.49 Fe C2A C:Hem142 4.32 Fe C1D C:Hem142 3.06 Fe C4A C:Hem142 3.09 Fe C4B C:Hem142 3.06 Fe C3A C:Hem142 4.34 Fe C4C C:Hem142 3.09 Fe C2B C:Hem142 4.30 Fe C1C C:Hem142 3.10 Fe C2C C:Hem142 4.32 Fe ND C:Hem142 2.04 Fe CHD C:Hem142 3.42 Fe C1B C:Hem142 3.08 Fe NB C:Hem142 2.03 Fe FE C:Hem142 0.00 Fe C3C C:Hem142 4.34 Fe C3B C:Hem142 4.30 Fe C4D C:Hem142 3.07 Fe C1A C:Hem142 3.07 Fe O C:Hoh189 3.46 interactive model: Iron binding site 4 out of 4 in 1j7w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1j7w. 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: Gln63, D: Val67, D: His92, D: Leu96, D: Hem147, conact list: Atom Atom Distance (A) Fe NE2 D:Gln63 4.13 Fe CG2 D:Val67 4.03 Fe NE2 D:His92 2.34 Fe ND1 D:His92 4.48 Fe CD2 D:His92 3.36 Fe CE1 D:His92 3.28 Fe CG D:His92 4.52 Fe CD1 D:Leu96 4.95 Fe C2D D:Hem147 4.29 Fe NC D:Hem147 2.01 Fe CHB D:Hem147 3.58 Fe CHC D:Hem147 3.42 Fe C3D D:Hem147 4.27 Fe NA D:Hem147 2.04 Fe CHA D:Hem147 3.39 Fe C2A D:Hem147 4.26 Fe C1D D:Hem147 3.07 Fe C4A D:Hem147 3.12 Fe C4B D:Hem147 3.06 Fe C3A D:Hem147 4.33 Fe C4C D:Hem147 3.06 Fe C2B D:Hem147 4.37 Fe C1C D:Hem147 3.08 Fe C2C D:Hem147 4.30 Fe ND D:Hem147 2.00 Fe CHD D:Hem147 3.46 Fe C1B D:Hem147 3.14 Fe NB D:Hem147 2.06 Fe FE D:Hem147 0.00 Fe C3C D:Hem147 4.31 Fe C3B D:Hem147 4.33 Fe C4D D:Hem147 3.04 Fe C1A D:Hem147 3.02 interactive model: