The binding sites of Iron atom in the structure of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAD99A Deoxy Low-Salt (10 Test Sets) (pdb code 1y5k). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1y5k structure was solved by J.S.KAVANAUGH, P.H.ROGERS, A.ARNONE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:
Resolution (A) | 10.0-2.2 | Space group | P21212 | a (A) | 97.460 | b (A) | 99.880 | c (A) | 66.000 | alpha (°) | 90.00 | beta (°) | 90.00 | gamma (°) | 90.00 | Rfactor (%) | 16.1 | Rfree (%) | 22.7 |
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Iron binding site 1 out of 4 in 1y5k
|  Click to enlarge |  Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1y5k. 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: Hoh219, | conact list:
Atom | Atom | Distance (A) | Fe | NE2 A:His58 | 4.70 | Fe | CE1 A:His58 | 4.63 | Fe | NE2 A:His87 | 2.19 | Fe | ND1 A:His87 | 4.22 | Fe | CD2 A:His87 | 3.30 | Fe | CE1 A:His87 | 3.03 | Fe | CG A:His87 | 4.38 | Fe | CD1 A:Leu91 | 4.79 | Fe | C2D A:Hem142 | 4.35 | Fe | NC A:Hem142 | 1.98 | Fe | CHB A:Hem142 | 3.43 | Fe | CHC A:Hem142 | 3.41 | Fe | C3D A:Hem142 | 4.32 | Fe | NA A:Hem142 | 2.08 | Fe | CHA A:Hem142 | 3.42 | Fe | C2A A:Hem142 | 4.29 | Fe | C1D A:Hem142 | 3.12 | Fe | C4A A:Hem142 | 3.11 | Fe | C4B A:Hem142 | 3.07 | Fe | C3A A:Hem142 | 4.31 | Fe | C4C A:Hem142 | 3.02 | Fe | C2B A:Hem142 | 4.23 | Fe | C1C A:Hem142 | 2.98 | Fe | C2C A:Hem142 | 4.19 | Fe | ND A:Hem142 | 2.08 | Fe | CHD A:Hem142 | 3.44 | Fe | C1B A:Hem142 | 3.04 | Fe | NB A:Hem142 | 2.04 | Fe | FE A:Hem142 | 0.00 | Fe | C3C A:Hem142 | 4.21 | Fe | C3B A:Hem142 | 4.29 | Fe | C4D A:Hem142 | 3.08 | Fe | C1A A:Hem142 | 3.07 | Fe | O A:Hoh219 | 3.32 |
| interactive model:
| Iron binding site 2 out of 4 in 1y5k
|  Click to enlarge |  Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1y5k. 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 | 4.40 | Fe | CE1 B:His63 | 4.85 | Fe | CG2 B:Val67 | 4.20 | Fe | NE2 B:His92 | 2.11 | Fe | ND1 B:His92 | 4.10 | Fe | CD2 B:His92 | 3.25 | Fe | CE1 B:His92 | 2.90 | Fe | CG B:His92 | 4.30 | Fe | C2D B:Hem147 | 4.33 | Fe | NC B:Hem147 | 2.20 | Fe | CHB B:Hem147 | 3.37 | Fe | CHC B:Hem147 | 3.45 | Fe | C3D B:Hem147 | 4.31 | Fe | NA B:Hem147 | 2.05 | Fe | CHA B:Hem147 | 3.40 | Fe | C2A B:Hem147 | 4.26 | Fe | C1D B:Hem147 | 3.11 | Fe | C4A B:Hem147 | 3.02 | Fe | C4B B:Hem147 | 3.06 | Fe | C3A B:Hem147 | 4.24 | Fe | C4C B:Hem147 | 3.19 | Fe | C2B B:Hem147 | 4.29 | Fe | C1C B:Hem147 | 3.15 | Fe | C2C B:Hem147 | 4.38 | Fe | ND B:Hem147 | 2.07 | Fe | CHD B:Hem147 | 3.49 | Fe | C1B B:Hem147 | 3.05 | Fe | NB B:Hem147 | 2.06 | Fe | FE B:Hem147 | 0.00 | Fe | C3C B:Hem147 | 4.41 | Fe | C3B B:Hem147 | 4.26 | Fe | C4D B:Hem147 | 3.06 | Fe | C1A B:Hem147 | 3.05 |
| interactive model:
| Iron binding site 3 out of 4 in 1y5k
|  Click to enlarge |  Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1y5k. 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: Hoh256, | conact list:
Atom | Atom | Distance (A) | Fe | NE2 C:His58 | 4.85 | Fe | CE1 C:His58 | 4.85 | Fe | NE2 C:His87 | 2.18 | Fe | ND1 C:His87 | 4.16 | Fe | CD2 C:His87 | 3.35 | Fe | CE1 C:His87 | 2.95 | Fe | CG C:His87 | 4.38 | Fe | CD1 C:Leu91 | 4.72 | Fe | C2D C:Hem142 | 4.37 | Fe | NC C:Hem142 | 2.11 | Fe | CHB C:Hem142 | 3.47 | Fe | CHC C:Hem142 | 3.41 | Fe | C3D C:Hem142 | 4.27 | Fe | NA C:Hem142 | 2.04 | Fe | CHA C:Hem142 | 3.30 | Fe | C2A C:Hem142 | 4.25 | Fe | C1D C:Hem142 | 3.18 | Fe | C4A C:Hem142 | 3.10 | Fe | C4B C:Hem142 | 3.06 | Fe | C3A C:Hem142 | 4.29 | Fe | C4C C:Hem142 | 3.16 | Fe | C2B C:Hem142 | 4.26 | Fe | C1C C:Hem142 | 3.05 | Fe | C2C C:Hem142 | 4.29 | Fe | ND C:Hem142 | 2.10 | Fe | CHD C:Hem142 | 3.59 | Fe | C1B C:Hem142 | 3.10 | Fe | NB C:Hem142 | 2.10 | Fe | FE C:Hem142 | 0.00 | Fe | C3C C:Hem142 | 4.31 | Fe | C3B C:Hem142 | 4.26 | Fe | C4D C:Hem142 | 3.01 | Fe | C1A C:Hem142 | 3.00 | Fe | O C:Hoh256 | 3.39 |
| interactive model:
| Iron binding site 4 out of 4 in 1y5k
|  Click to enlarge |  Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1y5k. 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 | 4.27 | Fe | CE1 D:His63 | 4.45 | Fe | CG2 D:Val67 | 3.81 | Fe | NE2 D:His92 | 2.33 | Fe | ND1 D:His92 | 4.33 | Fe | CD2 D:His92 | 3.45 | Fe | CE1 D:His92 | 3.13 | Fe | CG D:His92 | 4.51 | Fe | C2D D:Hem147 | 4.14 | Fe | NC D:Hem147 | 2.06 | Fe | CHB D:Hem147 | 3.32 | Fe | CHC D:Hem147 | 3.49 | Fe | C3D D:Hem147 | 4.22 | Fe | NA D:Hem147 | 2.12 | Fe | CHA D:Hem147 | 3.51 | Fe | C2A D:Hem147 | 4.36 | Fe | C1D D:Hem147 | 2.88 | Fe | C4A D:Hem147 | 3.04 | Fe | C4B D:Hem147 | 3.10 | Fe | C3A D:Hem147 | 4.30 | Fe | C4C D:Hem147 | 3.07 | Fe | C2B D:Hem147 | 4.16 | Fe | C1C D:Hem147 | 3.09 | Fe | C2C D:Hem147 | 4.28 | Fe | ND D:Hem147 | 1.92 | Fe | CHD D:Hem147 | 3.34 | Fe | C1B D:Hem147 | 2.95 | Fe | NB D:Hem147 | 2.02 | Fe | FE D:Hem147 | 0.00 | Fe | C3C D:Hem147 | 4.28 | Fe | C3B D:Hem147 | 4.28 | Fe | C4D D:Hem147 | 3.04 | Fe | C1A D:Hem147 | 3.17 |
| interactive model:
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