Iron in the structure of Crystal Structure Of Deoxy Hbalphayq, A Mutant of Hba (pdb 1j7s)

The binding sites of Iron atom in the structure of Crystal Structure Of Deoxy Hbalphayq, A Mutant of Hba (pdb code 1j7s). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1j7s 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) 14.0-2.2 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 (%) 16 Rfree (%) 21 Iron Binding Sites: Iron binding site 1 out of 4 in 1j7s Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1j7s. 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: Tyr29, A: Gln58, A: Val62, A: His87, A: Leu91, A: Hem142, conact list: Atom Atom Distance (A) Fe OH A:Tyr29 4.04 Fe NE2 A:Gln58 3.98 Fe CG2 A:Val62 4.78 Fe NE2 A:His87 2.29 Fe ND1 A:His87 4.42 Fe CD2 A:His87 3.23 Fe CE1 A:His87 3.31 Fe CG A:His87 4.42 Fe CD1 A:Leu91 4.46 Fe C2D A:Hem142 4.28 Fe NC A:Hem142 2.01 Fe CHB A:Hem142 3.53 Fe CHC A:Hem142 3.46 Fe C3D A:Hem142 4.27 Fe NA A:Hem142 2.07 Fe CHA A:Hem142 3.46 Fe C2A A:Hem142 4.34 Fe C1D A:Hem142 3.06 Fe C4A A:Hem142 3.15 Fe C4B A:Hem142 3.11 Fe C3A A:Hem142 4.38 Fe C4C A:Hem142 3.05 Fe C2B A:Hem142 4.30 Fe C1C A:Hem142 3.05 Fe C2C A:Hem142 4.29 Fe ND A:Hem142 2.02 Fe CHD A:Hem142 3.45 Fe C1B A:Hem142 3.08 Fe NB A:Hem142 2.05 Fe FE A:Hem142 0.00 Fe C3C A:Hem142 4.29 Fe C3B A:Hem142 4.31 Fe C4D A:Hem142 3.08 Fe C1A A:Hem142 3.08 interactive model: Iron binding site 2 out of 4 in 1j7s Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1j7s. 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: Leu96, B: Hem147, conact list: Atom Atom Distance (A) Fe NE2 B:His63 4.48 Fe CE1 B:His63 4.76 Fe CG2 B:Val67 4.49 Fe NE2 B:His92 2.11 Fe ND1 B:His92 4.07 Fe CD2 B:His92 3.31 Fe CE1 B:His92 2.84 Fe CG B:His92 4.31 Fe CD1 B:Leu96 4.88 Fe C2D B:Hem147 4.30 Fe NC B:Hem147 2.06 Fe CHB B:Hem147 3.39 Fe CHC B:Hem147 3.48 Fe C3D B:Hem147 4.29 Fe NA B:Hem147 2.03 Fe CHA B:Hem147 3.50 Fe C2A B:Hem147 4.29 Fe C1D B:Hem147 3.07 Fe C4A B:Hem147 3.04 Fe C4B B:Hem147 3.03 Fe C3A B:Hem147 4.27 Fe C4C B:Hem147 3.09 Fe C2B B:Hem147 4.23 Fe C1C B:Hem147 3.09 Fe C2C B:Hem147 4.33 Fe ND B:Hem147 2.03 Fe CHD B:Hem147 3.47 Fe C1B B:Hem147 3.04 Fe NB B:Hem147 2.02 Fe FE B:Hem147 0.00 Fe C3C B:Hem147 4.32 Fe C3B B:Hem147 4.23 Fe C4D B:Hem147 3.10 Fe C1A B:Hem147 3.06 interactive model: Iron binding site 3 out of 4 in 1j7s Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1j7s. 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: Tyr29, C: Gln58, C: His87, C: Leu91, C: Hem142, conact list: Atom Atom Distance (A) Fe OH C:Tyr29 4.01 Fe NE2 C:Gln58 4.05 Fe NE2 C:His87 2.43 Fe ND1 C:His87 4.53 Fe CD2 C:His87 3.51 Fe CE1 C:His87 3.30 Fe CG C:His87 4.63 Fe CD1 C:Leu91 4.44 Fe C2D C:Hem142 4.25 Fe NC C:Hem142 2.07 Fe CHB C:Hem142 3.46 Fe CHC C:Hem142 3.52 Fe C3D C:Hem142 4.23 Fe NA C:Hem142 2.07 Fe CHA C:Hem142 3.40 Fe C2A C:Hem142 4.33 Fe C1D C:Hem142 3.03 Fe C4A C:Hem142 3.12 Fe C4B C:Hem142 3.13 Fe C3A C:Hem142 4.36 Fe C4C C:Hem142 3.09 Fe C2B C:Hem142 4.34 Fe C1C C:Hem142 3.13 Fe C2C C:Hem142 4.34 Fe ND C:Hem142 2.02 Fe CHD C:Hem142 3.46 Fe C1B C:Hem142 3.10 Fe NB C:Hem142 2.08 Fe FE C:Hem142 0.00 Fe C3C C:Hem142 4.34 Fe C3B C:Hem142 4.34 Fe C4D C:Hem142 3.02 Fe C1A C:Hem142 3.09 interactive model: Iron binding site 4 out of 4 in 1j7s Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1j7s. 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: Val67, D: His92, D: Hem147, conact list: Atom Atom Distance (A) Fe NE2 D:His63 4.29 Fe CE1 D:His63 4.57 Fe CG2 D:Val67 4.20 Fe NE2 D:His92 2.17 Fe ND1 D:His92 4.27 Fe CD2 D:His92 3.16 Fe CE1 D:His92 3.14 Fe CG D:His92 4.32 Fe C2D D:Hem147 4.31 Fe NC D:Hem147 2.02 Fe CHB D:Hem147 3.43 Fe CHC D:Hem147 3.48 Fe C3D D:Hem147 4.32 Fe NA D:Hem147 2.01 Fe CHA D:Hem147 3.43 Fe C2A D:Hem147 4.23 Fe C1D D:Hem147 3.08 Fe C4A D:Hem147 3.05 Fe C4B D:Hem147 3.07 Fe C3A D:Hem147 4.27 Fe C4C D:Hem147 3.06 Fe C2B D:Hem147 4.31 Fe C1C D:Hem147 3.08 Fe C2C D:Hem147 4.30 Fe ND D:Hem147 2.03 Fe CHD D:Hem147 3.43 Fe C1B D:Hem147 3.06 Fe NB D:Hem147 2.04 Fe FE D:Hem147 0.00 Fe C3C D:Hem147 4.30 Fe C3B D:Hem147 4.32 Fe C4D D:Hem147 3.09 Fe C1A D:Hem147 3.02 interactive model: