Iron in PDB 3ic0: Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298

The structure of Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298, PDB code: 3ic0 was solved by M.K.Safo, F.N.Musayev, A.K.Gandhi, P.Jorge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.78 / 1.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.978, 91.978, 143.942, 90.00, 90.00, 120.00
R / Rfree (%)	20.1 / 23

The binding sites of Iron atom in the Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298 (pdb code 3ic0). 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 Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298, PDB code: 3ic0:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298


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 Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe143 b:23.6 occ:1.00 FE A:HEM143 0.0 23.6 1.0 O1 A:OXY142 2.0 30.6 1.0 NC A:HEM143 2.0 23.6 1.0 NA A:HEM143 2.0 23.4 1.0 NB A:HEM143 2.0 22.8 1.0 ND A:HEM143 2.0 22.5 1.0 NE2 A:HIS87 2.1 21.9 1.0 C1C A:HEM143 3.0 21.9 1.0 C4C A:HEM143 3.0 17.9 1.0 C4B A:HEM143 3.1 22.5 1.0 CE1 A:HIS87 3.1 23.8 1.0 C1A A:HEM143 3.1 20.3 1.0 C1B A:HEM143 3.1 22.6 1.0 C1D A:HEM143 3.1 21.8 1.0 C4A A:HEM143 3.1 23.5 1.0 C4D A:HEM143 3.1 22.9 1.0 CD2 A:HIS87 3.2 22.1 1.0 O2 A:OXY142 3.2 36.0 1.0 CHC A:HEM143 3.4 22.1 1.0 CHD A:HEM143 3.5 20.1 1.0 CHB A:HEM143 3.5 21.5 1.0 CHA A:HEM143 3.5 22.8 1.0 C2C A:HEM143 4.2 19.2 1.0 C3C A:HEM143 4.2 20.7 1.0 ND1 A:HIS87 4.2 24.4 1.0 CG A:HIS87 4.3 24.3 1.0 C3D A:HEM143 4.3 26.9 1.0 C2A A:HEM143 4.3 27.0 1.0 C3B A:HEM143 4.3 22.4 1.0 C2D A:HEM143 4.3 20.7 1.0 C3A A:HEM143 4.3 23.6 1.0 C2B A:HEM143 4.4 21.3 1.0 NE2 A:HIS58 4.5 31.2 1.0 CE1 A:HIS58 4.9 31.1 1.0 CG2 A:VAL62 5.0 30.4 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298


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 Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe148 b:28.2 occ:1.00 FE B:HEM148 0.0 28.2 1.0 O1 B:OXY147 1.9 34.3 1.0 NA B:HEM148 2.0 30.5 1.0 NB B:HEM148 2.0 29.1 1.0 ND B:HEM148 2.0 27.7 1.0 NC B:HEM148 2.0 28.3 1.0 NE2 B:HIS92 2.1 29.1 1.0 CE1 B:HIS92 3.0 29.0 1.0 C4A B:HEM148 3.0 29.0 1.0 C1A B:HEM148 3.0 29.8 1.0 C1C B:HEM148 3.0 23.5 1.0 C4B B:HEM148 3.0 24.9 1.0 C1B B:HEM148 3.1 30.1 1.0 C1D B:HEM148 3.1 28.9 1.0 O2 B:OXY147 3.1 38.4 1.0 C4C B:HEM148 3.1 25.2 1.0 CD2 B:HIS92 3.1 29.8 1.0 C4D B:HEM148 3.1 27.2 1.0 CHC B:HEM148 3.4 25.7 1.0 CHB B:HEM148 3.4 30.4 1.0 CHD B:HEM148 3.4 28.2 1.0 CHA B:HEM148 3.5 26.1 1.0 ND1 B:HIS92 4.1 31.2 1.0 C2A B:HEM148 4.2 30.8 1.0 C3A B:HEM148 4.2 32.2 1.0 CG B:HIS92 4.2 31.4 1.0 C3B B:HEM148 4.3 25.9 1.0 C2C B:HEM148 4.3 24.5 1.0 C3D B:HEM148 4.3 30.4 1.0 C2B B:HEM148 4.3 28.1 1.0 C2D B:HEM148 4.4 30.0 1.0 C3C B:HEM148 4.4 23.0 1.0 NE2 B:HIS63 4.4 32.4 1.0 CG2 B:VAL67 4.9 27.5 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298


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 Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe143 b:21.0 occ:1.00 FE C:HEM143 0.0 21.0 1.0 O1 C:OXY142 1.8 23.2 1.0 NA C:HEM143 2.0 21.7 1.0 NC C:HEM143 2.0 20.7 1.0 NB C:HEM143 2.0 22.4 1.0 NE2 C:HIS87 2.0 19.8 1.0 ND C:HEM143 2.0 21.4 1.0 O2 C:OXY142 3.0 27.5 1.0 CE1 C:HIS87 3.0 24.5 1.0 C1C C:HEM143 3.0 20.8 1.0 CD2 C:HIS87 3.0 24.4 1.0 C4B C:HEM143 3.0 20.5 1.0 C1D C:HEM143 3.1 22.0 1.0 C4D C:HEM143 3.1 24.9 1.0 C1B C:HEM143 3.1 19.0 1.0 C1A C:HEM143 3.1 21.3 1.0 C4A C:HEM143 3.1 21.5 1.0 C4C C:HEM143 3.1 21.2 1.0 CHC C:HEM143 3.4 19.9 1.0 CHA C:HEM143 3.5 21.7 1.0 CHB C:HEM143 3.5 17.8 1.0 CHD C:HEM143 3.5 18.4 1.0 ND1 C:HIS87 4.1 20.4 1.0 CG C:HIS87 4.2 19.2 1.0 C2A C:HEM143 4.2 24.3 1.0 C2D C:HEM143 4.3 21.1 1.0 C3A C:HEM143 4.3 22.5 1.0 C2C C:HEM143 4.3 23.6 1.0 C3C C:HEM143 4.3 21.3 1.0 C3D C:HEM143 4.3 24.6 1.0 C3B C:HEM143 4.3 21.2 1.0 C2B C:HEM143 4.3 17.9 1.0 NE2 C:HIS58 4.5 27.4 1.0 CE1 C:HIS58 5.0 28.4 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298


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 Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe148 b:25.3 occ:1.00 FE D:HEM148 0.0 25.3 1.0 O1 D:OXY147 1.9 31.6 1.0 ND D:HEM148 1.9 22.8 1.0 NB D:HEM148 1.9 26.4 1.0 NA D:HEM148 2.0 26.9 1.0 NC D:HEM148 2.0 23.4 1.0 NE2 D:HIS92 2.1 27.3 1.0 C4D D:HEM148 3.0 22.7 1.0 C4B D:HEM148 3.0 24.9 1.0 CE1 D:HIS92 3.0 27.8 1.0 C1A D:HEM148 3.0 22.0 1.0 C4C D:HEM148 3.0 21.4 1.0 C1D D:HEM148 3.0 25.3 1.0 C1C D:HEM148 3.0 20.7 1.0 C1B D:HEM148 3.0 24.0 1.0 C4A D:HEM148 3.1 25.2 1.0 CD2 D:HIS92 3.1 26.6 1.0 O2 D:OXY147 3.1 32.2 1.0 CHA D:HEM148 3.3 22.0 1.0 CHC D:HEM148 3.3 22.1 1.0 CHD D:HEM148 3.4 23.9 1.0 CHB D:HEM148 3.5 26.3 1.0 ND1 D:HIS92 4.1 25.6 1.0 C3D D:HEM148 4.2 24.6 1.0 C3B D:HEM148 4.2 26.9 1.0 C2B D:HEM148 4.2 23.1 1.0 CG D:HIS92 4.2 27.4 1.0 C3C D:HEM148 4.2 21.9 1.0 C2D D:HEM148 4.2 24.6 1.0 C2A D:HEM148 4.3 26.6 1.0 C2C D:HEM148 4.3 19.4 1.0 C3A D:HEM148 4.3 23.2 1.0 NE2 D:HIS63 4.4 32.5 1.0 CG2 D:VAL67 5.0 30.6 1.0

A.Osheiza, G.Mohini, N.Ijoema, K.G.Amit, N.M.Faik, D.-D.Richmond, A.Toshio, K.S.Martin. Structural and in Vitro Chracterization of Pridyl Derivatives of Benzaldehydes: Highly Potent Antisickling Agents To Be Published.