Iron in the structure of Crystal Structure Of Partially Ligated Mutant of Hba (pdb 1j7y)

The binding sites of Iron atom in the structure of Crystal Structure Of Partially Ligated Mutant of Hba (pdb code 1j7y). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1j7y 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) 14.9-1.7 Space group P1211 a (A) 62.570 b (A) 82.470 c (A) 53.690 alpha (°) 90.00 beta (°) 99.70 gamma (°) 90.00 Rfactor (%) 15.5 Rfree (%) 20.1 Iron Binding Sites: Iron binding site 1 out of 4 in 1j7y Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1j7y. 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 3.83 Fe NE2 A:Gln58 3.86 Fe CG2 A:Val62 4.62 Fe NE2 A:His87 2.24 Fe ND1 A:His87 4.25 Fe CD2 A:His87 3.33 Fe CE1 A:His87 3.08 Fe CG A:His87 4.41 Fe CD1 A:Leu91 4.51 Fe C2D A:Hem142 4.28 Fe NC A:Hem142 2.05 Fe CHB A:Hem142 3.40 Fe CHC A:Hem142 3.46 Fe C3D A:Hem142 4.29 Fe NA A:Hem142 2.04 Fe CHA A:Hem142 3.50 Fe C2A A:Hem142 4.32 Fe C1D A:Hem142 3.05 Fe C4A A:Hem142 3.06 Fe C4B A:Hem142 3.08 Fe C3A A:Hem142 4.31 Fe C4C A:Hem142 3.09 Fe C2B A:Hem142 4.29 Fe C1C A:Hem142 3.08 Fe C2C A:Hem142 4.32 Fe ND A:Hem142 2.03 Fe CHD A:Hem142 3.47 Fe C1B A:Hem142 3.06 Fe NB A:Hem142 2.04 Fe FE A:Hem142 0.00 Fe C3C A:Hem142 4.33 Fe C3B A:Hem142 4.31 Fe C4D A:Hem142 3.09 Fe C1A A:Hem142 3.10 interactive model: Iron binding site 2 out of 4 in 1j7y Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1j7y. 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: Val67, B: His92, B: Hem147, B: Cmo148, conact list: Atom Atom Distance (A) Fe OH B:Tyr28 4.40 Fe CG2 B:Val67 4.34 Fe NE2 B:His92 2.19 Fe ND1 B:His92 4.26 Fe CD2 B:His92 3.30 Fe CE1 B:His92 3.08 Fe CG B:His92 4.39 Fe C2D B:Hem147 4.28 Fe NC B:Hem147 2.00 Fe CHB B:Hem147 3.43 Fe CHC B:Hem147 3.43 Fe C3D B:Hem147 4.27 Fe NA B:Hem147 2.02 Fe CHA B:Hem147 3.40 Fe C2A B:Hem147 4.26 Fe C1D B:Hem147 3.05 Fe C4A B:Hem147 3.05 Fe C4B B:Hem147 3.07 Fe C3A B:Hem147 4.28 Fe C4C B:Hem147 3.03 Fe C2B B:Hem147 4.30 Fe C1C B:Hem147 3.05 Fe C2C B:Hem147 4.25 Fe ND B:Hem147 2.02 Fe CHD B:Hem147 3.41 Fe C1B B:Hem147 3.07 Fe NB B:Hem147 2.03 Fe FE B:Hem147 0.00 Fe C3C B:Hem147 4.25 Fe C3B B:Hem147 4.30 Fe C4D B:Hem147 3.06 Fe C1A B:Hem147 3.07 Fe O B:Cmo148 2.80 Fe C B:Cmo148 1.86 interactive model: Iron binding site 3 out of 4 in 1j7y Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1j7y. 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: Val62, C: His87, C: Leu91, C: Hem142, conact list: Atom Atom Distance (A) Fe OH C:Tyr29 3.93 Fe NE2 C:Gln58 3.86 Fe CG2 C:Val62 4.75 Fe NE2 C:His87 2.28 Fe ND1 C:His87 4.31 Fe CD2 C:His87 3.39 Fe CE1 C:His87 3.11 Fe CG C:His87 4.45 Fe CD1 C:Leu91 4.41 Fe C2D C:Hem142 4.30 Fe NC C:Hem142 2.05 Fe CHB C:Hem142 3.43 Fe CHC C:Hem142 3.51 Fe C3D C:Hem142 4.27 Fe NA C:Hem142 2.05 Fe CHA C:Hem142 3.46 Fe C2A C:Hem142 4.30 Fe C1D C:Hem142 3.08 Fe C4A C:Hem142 3.07 Fe C4B C:Hem142 3.08 Fe C3A C:Hem142 4.32 Fe C4C C:Hem142 3.08 Fe C2B C:Hem142 4.29 Fe C1C C:Hem142 3.12 Fe C2C C:Hem142 4.33 Fe ND C:Hem142 2.04 Fe CHD C:Hem142 3.48 Fe C1B C:Hem142 3.07 Fe NB C:Hem142 2.05 Fe FE C:Hem142 0.00 Fe C3C C:Hem142 4.35 Fe C3B C:Hem142 4.31 Fe C4D C:Hem142 3.06 Fe C1A C:Hem142 3.07 interactive model: Iron binding site 4 out of 4 in 1j7y Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1j7y. 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: Tyr28, D: Gln63, D: Val67, D: His92, D: Hem147, D: Cmo148, conact list: Atom Atom Distance (A) Fe OH D:Tyr28 4.89 Fe NE2 D:Gln63 4.35 Fe CG2 D:Val67 4.51 Fe NE2 D:His92 2.21 Fe ND1 D:His92 4.28 Fe CD2 D:His92 3.28 Fe CE1 D:His92 3.10 Fe CG D:His92 4.37 Fe C2D D:Hem147 4.25 Fe NC D:Hem147 2.01 Fe CHB D:Hem147 3.44 Fe CHC D:Hem147 3.44 Fe C3D D:Hem147 4.24 Fe NA D:Hem147 2.04 Fe CHA D:Hem147 3.46 Fe C2A D:Hem147 4.29 Fe C1D D:Hem147 3.01 Fe C4A D:Hem147 3.08 Fe C4B D:Hem147 3.06 Fe C3A D:Hem147 4.31 Fe C4C D:Hem147 3.03 Fe C2B D:Hem147 4.29 Fe C1C D:Hem147 3.05 Fe C2C D:Hem147 4.26 Fe ND D:Hem147 2.00 Fe CHD D:Hem147 3.38 Fe C1B D:Hem147 3.05 Fe NB D:Hem147 2.01 Fe FE D:Hem147 0.00 Fe C3C D:Hem147 4.26 Fe C3B D:Hem147 4.29 Fe C4D D:Hem147 3.04 Fe C1A D:Hem147 3.07 Fe O D:Cmo148 2.81 Fe C D:Cmo148 1.84 interactive model: