Iron in the structure of (Alpha-Oxy, Beta-(C112G)Deoxy) T-State Human Hemoglobin (pdb 1gbv)

The binding sites of Iron atom in the structure of (Alpha-Oxy, Beta-(C112G)Deoxy) T-State Human Hemoglobin (pdb code 1gbv). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1gbv structure was solved by G.B.VASQUEZ, X.JI, I.PECHIK, C.FRONTICELLI, G.L.GILLILAND, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 6.0-2.0 Space group P1211 a (A) 63.180 b (A) 83.560 c (A) 53.730 alpha (°) 90.00 beta (°) 99.60 gamma (°) 90.00 Rfactor (%) n/a Rfree (%) n/a Iron Binding Sites: Iron binding site 1 out of 4 in 1gbv Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1gbv. 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: Hem142, A: Oxy143, conact list: Atom Atom Distance (A) Fe NE2 A:His58 4.48 Fe CE1 A:His58 4.53 Fe NE2 A:His87 1.88 Fe ND1 A:His87 3.97 Fe CD2 A:His87 2.96 Fe CE1 A:His87 2.87 Fe CG A:His87 4.05 Fe CD1 A:Leu91 4.57 Fe C2D A:Hem142 4.31 Fe NC A:Hem142 2.07 Fe CHB A:Hem142 3.52 Fe CHC A:Hem142 3.36 Fe C3D A:Hem142 4.24 Fe NA A:Hem142 1.98 Fe CHA A:Hem142 3.31 Fe C2A A:Hem142 4.23 Fe C1D A:Hem142 3.10 Fe C4A A:Hem142 3.05 Fe C4B A:Hem142 3.06 Fe C3A A:Hem142 4.28 Fe C4C A:Hem142 3.13 Fe C2B A:Hem142 4.32 Fe C1C A:Hem142 3.10 Fe C2C A:Hem142 4.31 Fe ND A:Hem142 2.02 Fe CHD A:Hem142 3.52 Fe C1B A:Hem142 3.08 Fe NB A:Hem142 2.04 Fe FE A:Hem142 0.00 Fe C3C A:Hem142 4.34 Fe C3B A:Hem142 4.29 Fe C4D A:Hem142 3.00 Fe C1A A:Hem142 2.98 Fe O1 A:Oxy143 1.95 Fe O2 A:Oxy143 2.59 interactive model: Iron binding site 2 out of 4 in 1gbv Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1gbv. 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, conact list: Atom Atom Distance (A) Fe NE2 B:His63 4.18 Fe CE1 B:His63 4.45 Fe CG2 B:Val67 4.08 Fe NE2 B:His92 2.23 Fe ND1 B:His92 4.36 Fe CD2 B:His92 3.13 Fe CE1 B:His92 3.28 Fe CG B:His92 4.30 Fe C2D B:Hem147 4.32 Fe NC B:Hem147 1.96 Fe CHB B:Hem147 3.55 Fe CHC B:Hem147 3.36 Fe C3D B:Hem147 4.31 Fe NA B:Hem147 2.04 Fe CHA B:Hem147 3.47 Fe C2A B:Hem147 4.30 Fe C1D B:Hem147 3.06 Fe C4A B:Hem147 3.09 Fe C4B B:Hem147 3.04 Fe C3A B:Hem147 4.33 Fe C4C B:Hem147 3.03 Fe C2B B:Hem147 4.33 Fe C1C B:Hem147 3.03 Fe C2C B:Hem147 4.23 Fe ND B:Hem147 2.05 Fe CHD B:Hem147 3.42 Fe C1B B:Hem147 3.11 Fe NB B:Hem147 2.08 Fe FE B:Hem147 0.00 Fe C3C B:Hem147 4.27 Fe C3B B:Hem147 4.28 Fe C4D B:Hem147 3.09 Fe C1A B:Hem147 3.09 interactive model: Iron binding site 3 out of 4 in 1gbv Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1gbv. 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: Oxy143, conact list: Atom Atom Distance (A) Fe NE2 C:His58 4.40 Fe CE1 C:His58 4.64 Fe NE2 C:His87 2.11 Fe ND1 C:His87 4.21 Fe CD2 C:His87 3.00 Fe CE1 C:His87 3.19 Fe CG C:His87 4.19 Fe CD1 C:Leu91 4.74 Fe C2D C:Hem142 4.34 Fe NC C:Hem142 1.98 Fe CHB C:Hem142 3.52 Fe CHC C:Hem142 3.26 Fe C3D C:Hem142 4.28 Fe NA C:Hem142 2.00 Fe CHA C:Hem142 3.34 Fe C2A C:Hem142 4.22 Fe C1D C:Hem142 3.11 Fe C4A C:Hem142 3.09 Fe C4B C:Hem142 3.05 Fe C3A C:Hem142 4.29 Fe C4C C:Hem142 3.09 Fe C2B C:Hem142 4.32 Fe C1C C:Hem142 3.01 Fe C2C C:Hem142 4.22 Fe ND C:Hem142 2.06 Fe CHD C:Hem142 3.52 Fe C1B C:Hem142 3.11 Fe NB C:Hem142 2.03 Fe FE C:Hem142 0.00 Fe C3C C:Hem142 4.27 Fe C3B C:Hem142 4.26 Fe C4D C:Hem142 3.05 Fe C1A C:Hem142 3.00 Fe O1 C:Oxy143 1.95 Fe O2 C:Oxy143 2.76 interactive model: Iron binding site 4 out of 4 in 1gbv Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1gbv. 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 4.07 Fe CE1 D:His63 4.61 Fe CG2 D:Val67 4.65 Fe NE2 D:His92 2.10 Fe ND1 D:His92 4.26 Fe CD2 D:His92 3.03 Fe CE1 D:His92 3.21 Fe CG D:His92 4.18 Fe C2D D:Hem147 4.30 Fe NC D:Hem147 1.97 Fe CHB D:Hem147 3.50 Fe CHC D:Hem147 3.36 Fe C3D D:Hem147 4.27 Fe NA D:Hem147 2.01 Fe CHA D:Hem147 3.44 Fe C2A D:Hem147 4.29 Fe C1D D:Hem147 3.07 Fe C4A D:Hem147 3.07 Fe C4B D:Hem147 3.05 Fe C3A D:Hem147 4.30 Fe C4C D:Hem147 3.04 Fe C2B D:Hem147 4.30 Fe C1C D:Hem147 3.01 Fe C2C D:Hem147 4.23 Fe ND D:Hem147 2.05 Fe CHD D:Hem147 3.47 Fe C1B D:Hem147 3.08 Fe NB D:Hem147 2.08 Fe FE D:Hem147 0.00 Fe C3C D:Hem147 4.24 Fe C3B D:Hem147 4.27 Fe C4D D:Hem147 3.03 Fe C1A D:Hem147 3.05 interactive model: