Iron in the structure of Structural Basis For the Potent Antisickling Effect Of A Novel Class of 5-Membered Heterocyclic Aldehydic Compounds (pdb 1qxe)

The binding sites of Iron atom in the structure of Structural Basis For the Potent Antisickling Effect Of A Novel Class of 5-Membered Heterocyclic Aldehydic Compounds (pdb code 1qxe). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1qxe structure was solved by M.K.SAFO, O.ABDULMALIK, R.DANSO-DANQUAH, S.NOKURI, G.S.JOSHI, F.N.MUSAYEV, T.ASAKURA, D.J.ABRAHAM, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 69.6-1.9 Space group P3221 a (A) 91.857 b (A) 91.857 c (A) 143.530 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 18.4 Rfree (%) 22.3 Iron Binding Sites: Iron binding site 1 out of 4 in 1qxe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1qxe. 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: Oxy5142, A: Hem143, conact list: Atom Atom Distance (A) Fe NE2 A:His58 4.59 Fe CE1 A:His58 4.89 Fe NE2 A:His87 2.10 Fe ND1 A:His87 4.19 Fe CD2 A:His87 3.12 Fe CE1 A:His87 3.05 Fe CG A:His87 4.25 Fe O1 A:Oxy5142 1.88 Fe O2 A:Oxy5142 3.10 Fe C2D A:Hem143 4.25 Fe NC A:Hem143 2.05 Fe CHB A:Hem143 3.43 Fe CHC A:Hem143 3.47 Fe C3D A:Hem143 4.21 Fe NA A:Hem143 1.97 Fe CHA A:Hem143 3.40 Fe C2A A:Hem143 4.25 Fe C1D A:Hem143 3.02 Fe C4A A:Hem143 3.03 Fe C4B A:Hem143 3.08 Fe C3A A:Hem143 4.27 Fe C4C A:Hem143 3.09 Fe C2B A:Hem143 4.31 Fe C1C A:Hem143 3.08 Fe C2C A:Hem143 4.32 Fe ND A:Hem143 1.95 Fe CHD A:Hem143 3.43 Fe C1B A:Hem143 3.06 Fe NB A:Hem143 2.01 Fe FE A:Hem143 0.00 Fe C3C A:Hem143 4.34 Fe C3B A:Hem143 4.34 Fe C4D A:Hem143 3.01 Fe C1A A:Hem143 3.01 interactive model: Iron binding site 2 out of 4 in 1qxe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1qxe. 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: His92, B: Oxy5147, B: Hem148, conact list: Atom Atom Distance (A) Fe NE2 B:His63 4.49 Fe NE2 B:His92 2.02 Fe ND1 B:His92 4.12 Fe CD2 B:His92 3.05 Fe CE1 B:His92 2.99 Fe CG B:His92 4.17 Fe O1 B:Oxy5147 1.82 Fe O2 B:Oxy5147 3.06 Fe C2D B:Hem148 4.31 Fe NC B:Hem148 2.03 Fe CHB B:Hem148 3.42 Fe CHC B:Hem148 3.38 Fe C3D B:Hem148 4.29 Fe NA B:Hem148 2.04 Fe CHA B:Hem148 3.41 Fe C2A B:Hem148 4.33 Fe C1D B:Hem148 3.08 Fe C4A B:Hem148 3.07 Fe C4B B:Hem148 3.03 Fe C3A B:Hem148 4.31 Fe C4C B:Hem148 3.06 Fe C2B B:Hem148 4.29 Fe C1C B:Hem148 3.04 Fe C2C B:Hem148 4.30 Fe ND B:Hem148 2.01 Fe CHD B:Hem148 3.45 Fe C1B B:Hem148 3.04 Fe NB B:Hem148 2.00 Fe FE B:Hem148 0.00 Fe C3C B:Hem148 4.33 Fe C3B B:Hem148 4.27 Fe C4D B:Hem148 3.06 Fe C1A B:Hem148 3.05 interactive model: Iron binding site 3 out of 4 in 1qxe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1qxe. 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: Oxy9142, C: Hem143, conact list: Atom Atom Distance (A) Fe NE2 C:His58 4.51 Fe NE2 C:His87 2.09 Fe ND1 C:His87 4.20 Fe CD2 C:His87 3.08 Fe CE1 C:His87 3.07 Fe CG C:His87 4.23 Fe O1 C:Oxy9142 1.87 Fe O2 C:Oxy9142 3.03 Fe C2D C:Hem143 4.26 Fe NC C:Hem143 1.99 Fe CHB C:Hem143 3.44 Fe CHC C:Hem143 3.41 Fe C3D C:Hem143 4.26 Fe NA C:Hem143 2.01 Fe CHA C:Hem143 3.42 Fe C2A C:Hem143 4.24 Fe C1D C:Hem143 3.03 Fe C4A C:Hem143 3.05 Fe C4B C:Hem143 3.06 Fe C3A C:Hem143 4.29 Fe C4C C:Hem143 3.05 Fe C2B C:Hem143 4.30 Fe C1C C:Hem143 3.04 Fe C2C C:Hem143 4.33 Fe ND C:Hem143 2.00 Fe CHD C:Hem143 3.43 Fe C1B C:Hem143 3.06 Fe NB C:Hem143 2.00 Fe FE C:Hem143 0.00 Fe C3C C:Hem143 4.33 Fe C3B C:Hem143 4.28 Fe C4D C:Hem143 3.04 Fe C1A C:Hem143 3.05 interactive model: Iron binding site 4 out of 4 in 1qxe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1qxe. 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: Oxy9147, D: Hem148, conact list: Atom Atom Distance (A) Fe NE2 D:His63 4.44 Fe CG2 D:Val67 4.83 Fe NE2 D:His92 2.09 Fe ND1 D:His92 4.19 Fe CD2 D:His92 3.07 Fe CE1 D:His92 3.07 Fe CG D:His92 4.22 Fe O1 D:Oxy9147 1.95 Fe O2 D:Oxy9147 3.15 Fe C2D D:Hem148 4.26 Fe NC D:Hem148 2.00 Fe CHB D:Hem148 3.45 Fe CHC D:Hem148 3.35 Fe C3D D:Hem148 4.28 Fe NA D:Hem148 2.07 Fe CHA D:Hem148 3.48 Fe C2A D:Hem148 4.29 Fe C1D D:Hem148 3.00 Fe C4A D:Hem148 3.10 Fe C4B D:Hem148 3.03 Fe C3A D:Hem148 4.33 Fe C4C D:Hem148 3.05 Fe C2B D:Hem148 4.28 Fe C1C D:Hem148 3.01 Fe C2C D:Hem148 4.32 Fe ND D:Hem148 1.96 Fe CHD D:Hem148 3.38 Fe C1B D:Hem148 3.06 Fe NB D:Hem148 1.99 Fe FE D:Hem148 0.00 Fe C3C D:Hem148 4.33 Fe C3B D:Hem148 4.25 Fe C4D D:Hem148 3.05 Fe C1A D:Hem148 3.11 interactive model: