Iron in PDB 3ic2: Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-266

The structure of Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-266, PDB code: 3ic2 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)	34.87 / 2.40
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	92.000, 92.000, 144.130, 90.00, 90.00, 120.00
R / Rfree (%)	20.6 / 24.6

The binding sites of Iron atom in the Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-266 (pdb code 3ic2). 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-266, PDB code: 3ic2:
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-266


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-266 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe143 b:30.2 occ:1.00 FE A:HEM143 0.0 30.2 1.0 O1 A:OXY142 1.9 36.7 1.0 NA A:HEM143 2.0 31.3 1.0 NB A:HEM143 2.0 28.7 1.0 ND A:HEM143 2.0 29.5 1.0 NC A:HEM143 2.0 29.7 1.0 NE2 A:HIS87 2.1 29.9 1.0 CD2 A:HIS87 3.0 29.8 1.0 CE1 A:HIS87 3.1 30.5 1.0 C4A A:HEM143 3.1 30.4 1.0 C1B A:HEM143 3.1 27.2 1.0 O2 A:OXY142 3.1 42.5 1.0 C1D A:HEM143 3.1 28.2 1.0 C4B A:HEM143 3.1 28.1 1.0 C1A A:HEM143 3.1 32.0 1.0 C1C A:HEM143 3.1 29.9 1.0 C4D A:HEM143 3.1 28.9 1.0 C4C A:HEM143 3.1 27.6 1.0 CHB A:HEM143 3.4 27.5 1.0 CHC A:HEM143 3.5 28.6 1.0 CHD A:HEM143 3.5 27.1 1.0 CHA A:HEM143 3.5 30.5 1.0 ND1 A:HIS87 4.2 29.0 1.0 CG A:HIS87 4.2 29.3 1.0 C2A A:HEM143 4.3 31.9 1.0 C3D A:HEM143 4.3 30.1 1.0 C2B A:HEM143 4.3 25.9 1.0 C3A A:HEM143 4.3 30.2 1.0 C2D A:HEM143 4.3 29.1 1.0 C3B A:HEM143 4.4 27.3 1.0 C2C A:HEM143 4.4 30.3 1.0 C3C A:HEM143 4.4 27.9 1.0 NE2 A:HIS58 4.5 42.6 1.0 CG2 A:VAL62 5.0 32.5 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-266


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-266 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe148 b:31.2 occ:1.00 FE B:HEM148 0.0 31.2 1.0 O1 B:OXY147 1.9 34.6 1.0 NB B:HEM148 2.0 30.1 1.0 NE2 B:HIS92 2.0 34.4 1.0 NA B:HEM148 2.0 32.6 1.0 NC B:HEM148 2.0 31.0 1.0 ND B:HEM148 2.0 33.1 1.0 CE1 B:HIS92 2.9 34.2 1.0 O2 B:OXY147 3.0 38.2 1.0 C4B B:HEM148 3.0 28.8 1.0 C1B B:HEM148 3.0 30.5 1.0 CD2 B:HIS92 3.1 36.9 1.0 C1A B:HEM148 3.1 33.1 1.0 C4A B:HEM148 3.1 31.8 1.0 C1C B:HEM148 3.1 31.6 1.0 C4C B:HEM148 3.1 30.8 1.0 C4D B:HEM148 3.1 34.2 1.0 C1D B:HEM148 3.1 31.8 1.0 CHC B:HEM148 3.4 31.9 1.0 CHB B:HEM148 3.4 32.5 1.0 CHA B:HEM148 3.4 32.7 1.0 CHD B:HEM148 3.5 31.4 1.0 ND1 B:HIS92 4.1 37.2 1.0 CG B:HIS92 4.2 39.7 1.0 C3B B:HEM148 4.3 28.6 1.0 C2A B:HEM148 4.3 34.6 1.0 C2B B:HEM148 4.3 28.8 1.0 C3A B:HEM148 4.3 34.1 1.0 C3C B:HEM148 4.3 30.3 1.0 C2C B:HEM148 4.3 32.1 1.0 C2D B:HEM148 4.3 34.0 1.0 C3D B:HEM148 4.4 34.7 1.0 NE2 B:HIS63 4.6 37.8 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-266


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-266 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe143 b:22.3 occ:1.00 FE C:HEM143 0.0 22.3 1.0 O1 C:OXY142 1.9 26.2 1.0 ND C:HEM143 2.0 24.7 1.0 NB C:HEM143 2.0 21.6 1.0 NA C:HEM143 2.0 24.9 1.0 NC C:HEM143 2.0 22.8 1.0 NE2 C:HIS87 2.1 22.3 1.0 CE1 C:HIS87 3.0 21.4 1.0 O2 C:OXY142 3.0 30.9 1.0 C4B C:HEM143 3.0 21.6 1.0 C4D C:HEM143 3.0 26.6 1.0 C1C C:HEM143 3.0 21.3 1.0 C1D C:HEM143 3.1 23.5 1.0 C1A C:HEM143 3.1 25.7 1.0 CD2 C:HIS87 3.1 24.0 1.0 C4A C:HEM143 3.1 24.6 1.0 C1B C:HEM143 3.1 20.5 1.0 C4C C:HEM143 3.1 18.6 1.0 CHC C:HEM143 3.4 21.5 1.0 CHA C:HEM143 3.4 26.6 1.0 CHB C:HEM143 3.4 21.5 1.0 CHD C:HEM143 3.5 20.9 1.0 ND1 C:HIS87 4.1 23.0 1.0 CG C:HIS87 4.2 23.6 1.0 C3D C:HEM143 4.3 27.1 1.0 C2A C:HEM143 4.3 28.7 1.0 C3B C:HEM143 4.3 23.1 1.0 C2D C:HEM143 4.3 24.3 1.0 C3A C:HEM143 4.3 26.4 1.0 C2C C:HEM143 4.3 20.6 1.0 C3C C:HEM143 4.3 19.2 1.0 C2B C:HEM143 4.3 22.2 1.0 NE2 C:HIS58 4.4 26.8 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-266


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-266 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe148 b:25.5 occ:1.00 FE D:HEM148 0.0 25.5 1.0 O1 D:OXY147 1.8 32.9 1.0 NA D:HEM148 2.0 29.0 1.0 NB D:HEM148 2.0 24.5 1.0 ND D:HEM148 2.0 27.3 1.0 NC D:HEM148 2.0 26.9 1.0 NE2 D:HIS92 2.1 27.3 1.0 O2 D:OXY147 3.0 38.1 1.0 C4B D:HEM148 3.0 21.4 1.0 C1A D:HEM148 3.0 28.8 1.0 C1B D:HEM148 3.0 24.0 1.0 C4A D:HEM148 3.0 27.4 1.0 C1C D:HEM148 3.1 28.3 1.0 C1D D:HEM148 3.1 27.9 1.0 C4D D:HEM148 3.1 27.6 1.0 CD2 D:HIS92 3.1 27.6 1.0 CE1 D:HIS92 3.1 28.3 1.0 C4C D:HEM148 3.1 24.3 1.0 CHC D:HEM148 3.4 25.6 1.0 CHA D:HEM148 3.4 27.0 1.0 CHB D:HEM148 3.4 27.0 1.0 CHD D:HEM148 3.4 25.8 1.0 ND1 D:HIS92 4.2 27.4 1.0 CG D:HIS92 4.2 28.6 1.0 C2A D:HEM148 4.3 30.5 1.0 C3A D:HEM148 4.3 27.9 1.0 C2B D:HEM148 4.3 23.0 1.0 C3B D:HEM148 4.3 22.9 1.0 C2D D:HEM148 4.3 27.2 1.0 C3D D:HEM148 4.3 29.1 1.0 C2C D:HEM148 4.3 26.2 1.0 C3C D:HEM148 4.3 24.2 1.0 NE2 D:HIS63 4.4 34.3 1.0 CG2 D:VAL67 4.7 21.9 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 Pyridyl Derivatives of Benzaldehydes: Highly Potent Antisickling Agents To Be Published.