Iron in PDB 7uf6: Crystal Structure of Liganded Hb with the 5-Hmf Analog, MMA509

The structure of Crystal Structure of Liganded Hb with the 5-Hmf Analog, MMA509, PDB code: 7uf6 was solved by A.K.Donkor, F.N.Musayev, M.K.Safo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.30 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.758, 83.652, 105.235, 90, 90, 90
R / Rfree (%)	16.7 / 23.9

The binding sites of Iron atom in the Crystal Structure of Liganded Hb with the 5-Hmf Analog, MMA509 (pdb code 7uf6). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Liganded Hb with the 5-Hmf Analog, MMA509, PDB code: 7uf6:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Liganded Hb with the 5-Hmf Analog, MMA509


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Liganded Hb with the 5-Hmf Analog, MMA509 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:17.1 occ:1.00 FE A:HEM201 0.0 17.1 1.0 C A:CMO202 1.9 13.6 1.0 NE2 A:HIS87 2.0 16.3 1.0 NA A:HEM201 2.1 13.5 1.0 ND A:HEM201 2.1 17.5 1.0 NB A:HEM201 2.1 11.4 1.0 NC A:HEM201 2.1 18.1 1.0 CE1 A:HIS87 2.9 16.7 1.0 C1A A:HEM201 3.0 14.4 1.0 C4D A:HEM201 3.0 16.3 1.0 O A:CMO202 3.1 19.4 1.0 C4B A:HEM201 3.1 15.1 1.0 C1C A:HEM201 3.1 17.4 1.0 C1D A:HEM201 3.1 15.3 1.0 C1B A:HEM201 3.1 13.2 1.0 C4A A:HEM201 3.1 14.9 1.0 CD2 A:HIS87 3.1 12.2 1.0 C4C A:HEM201 3.1 16.7 1.0 CHA A:HEM201 3.4 15.3 1.0 CHC A:HEM201 3.5 18.8 1.0 CHB A:HEM201 3.5 10.0 1.0 CHD A:HEM201 3.5 17.4 1.0 ND1 A:HIS87 4.1 14.1 1.0 CG A:HIS87 4.2 14.8 1.0 C3D A:HEM201 4.3 17.0 1.0 C2A A:HEM201 4.3 20.6 1.0 C2D A:HEM201 4.3 18.4 1.0 C2C A:HEM201 4.3 16.0 1.0 C3B A:HEM201 4.3 11.8 1.0 C3A A:HEM201 4.3 20.6 1.0 C2B A:HEM201 4.3 12.6 1.0 C3C A:HEM201 4.3 18.9 1.0 NE2 A:HIS58 4.6 19.8 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Liganded Hb with the 5-Hmf Analog, MMA509


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Liganded Hb with the 5-Hmf Analog, MMA509 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:18.8 occ:1.00 FE B:HEM201 0.0 18.8 1.0 C B:CMO202 2.0 21.9 1.0 NE2 B:HIS92 2.0 19.5 1.0 ND B:HEM201 2.1 21.2 1.0 NC B:HEM201 2.1 21.0 1.0 NB B:HEM201 2.1 16.0 1.0 NA B:HEM201 2.1 17.9 1.0 CE1 B:HIS92 2.9 20.6 1.0 C4D B:HEM201 3.0 17.4 1.0 C1A B:HEM201 3.1 19.2 1.0 C1C B:HEM201 3.1 19.9 1.0 O B:CMO202 3.1 23.6 1.0 C1B B:HEM201 3.1 17.7 1.0 C1D B:HEM201 3.1 22.5 1.0 C4C B:HEM201 3.1 21.3 1.0 CD2 B:HIS92 3.1 18.1 1.0 C4B B:HEM201 3.1 23.8 1.0 C4A B:HEM201 3.1 20.9 1.0 CHA B:HEM201 3.4 14.8 1.0 CHC B:HEM201 3.5 21.2 1.0 CHD B:HEM201 3.5 18.1 1.0 CHB B:HEM201 3.5 15.4 1.0 ND1 B:HIS92 4.1 20.8 1.0 CG B:HIS92 4.2 17.2 1.0 C3D B:HEM201 4.3 19.9 1.0 C2C B:HEM201 4.3 22.2 1.0 C2D B:HEM201 4.3 23.1 1.0 C2A B:HEM201 4.3 22.3 1.0 C3C B:HEM201 4.3 16.4 1.0 C2B B:HEM201 4.3 14.2 1.0 C3B B:HEM201 4.3 17.2 1.0 C3A B:HEM201 4.3 17.7 1.0 NE2 B:HIS63 4.6 20.3 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Liganded Hb with the 5-Hmf Analog, MMA509


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Liganded Hb with the 5-Hmf Analog, MMA509 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:14.0 occ:1.00 FE C:HEM201 0.0 14.0 1.0 C C:CMO202 1.9 11.8 1.0 ND C:HEM201 2.0 13.4 1.0 NA C:HEM201 2.0 11.1 1.0 NE2 C:HIS87 2.0 13.3 1.0 NB C:HEM201 2.1 11.7 1.0 NC C:HEM201 2.1 14.4 1.0 C4D C:HEM201 3.0 13.7 1.0 C1A C:HEM201 3.0 14.0 1.0 CE1 C:HIS87 3.0 15.0 1.0 CD2 C:HIS87 3.0 13.2 1.0 O C:CMO202 3.1 16.5 1.0 C1D C:HEM201 3.1 16.6 1.0 C4A C:HEM201 3.1 11.1 1.0 C1B C:HEM201 3.1 11.3 1.0 C4C C:HEM201 3.1 15.6 1.0 C4B C:HEM201 3.1 13.8 1.0 C1C C:HEM201 3.1 15.5 1.0 CHA C:HEM201 3.4 12.5 1.0 CHD C:HEM201 3.5 16.2 1.0 CHB C:HEM201 3.5 10.9 1.0 CHC C:HEM201 3.5 12.3 1.0 ND1 C:HIS87 4.2 12.4 1.0 CG C:HIS87 4.2 11.9 1.0 C3D C:HEM201 4.2 12.9 1.0 C2A C:HEM201 4.2 14.2 1.0 C2D C:HEM201 4.3 13.7 1.0 C3A C:HEM201 4.3 11.7 1.0 C2B C:HEM201 4.3 12.1 1.0 C3B C:HEM201 4.3 10.1 1.0 C3C C:HEM201 4.3 12.2 1.0 C2C C:HEM201 4.3 15.9 1.0 CE1 C:HIS58 4.7 18.9 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Liganded Hb with the 5-Hmf Analog, MMA509


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Liganded Hb with the 5-Hmf Analog, MMA509 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:15.3 occ:1.00 FE D:HEM201 0.0 15.3 1.0 C D:CMO202 1.9 14.2 1.0 ND D:HEM201 2.0 13.0 1.0 NA D:HEM201 2.1 11.3 1.0 NC D:HEM201 2.1 12.0 1.0 NE2 D:HIS92 2.1 16.9 1.0 NB D:HEM201 2.1 11.0 1.0 CE1 D:HIS92 3.0 15.9 1.0 O D:CMO202 3.0 24.8 1.0 C4D D:HEM201 3.0 15.6 1.0 C1C D:HEM201 3.1 16.1 1.0 C1A D:HEM201 3.1 16.8 1.0 C4A D:HEM201 3.1 13.0 1.0 C1D D:HEM201 3.1 14.9 1.0 C4C D:HEM201 3.1 15.6 1.0 C1B D:HEM201 3.1 12.4 1.0 C4B D:HEM201 3.1 14.4 1.0 CD2 D:HIS92 3.1 17.4 1.0 CHA D:HEM201 3.4 16.5 1.0 CHB D:HEM201 3.5 15.2 1.0 CHC D:HEM201 3.5 14.7 1.0 CHD D:HEM201 3.5 11.1 1.0 ND1 D:HIS92 4.1 16.8 1.0 CG D:HIS92 4.2 17.9 1.0 C3D D:HEM201 4.3 18.8 1.0 C2C D:HEM201 4.3 12.9 1.0 C2D D:HEM201 4.3 17.6 1.0 C3C D:HEM201 4.3 14.1 1.0 C3A D:HEM201 4.3 14.8 1.0 C2A D:HEM201 4.3 13.2 1.0 C2B D:HEM201 4.3 14.7 1.0 C3B D:HEM201 4.3 15.5 1.0 NE2 D:HIS63 4.5 15.7 1.0

M.E.El-Araby, A.M.Omar, M.S.Ghatge, F.N.Musayev, A.K.Donkor, S.D.Paredes, O.Abdulmalik, M.K.Safo. Improving the Antisickling Activity of Furaldehyde To Be Published.