Iron in PDB 3r5i: Crystal Structure of Liganded Hemoglobin Complexed with A Potent Antisickling Agent, Inn-312

The structure of Crystal Structure of Liganded Hemoglobin Complexed with A Potent Antisickling Agent, Inn-312, PDB code: 3r5i was solved by M.K.Safo, F.N.Musayev, R.P.Safo, D.Daniels, D.N.Eseonu, J.Parra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.09 / 2.20
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	92.100, 92.100, 143.788, 90.00, 90.00, 120.00
R / Rfree (%)	20.9 / 26.8

The binding sites of Iron atom in the Crystal Structure of Liganded Hemoglobin Complexed with A Potent Antisickling Agent, Inn-312 (pdb code 3r5i). 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 Complexed with A Potent Antisickling Agent, Inn-312, PDB code: 3r5i:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Liganded Hemoglobin Complexed with A Potent Antisickling Agent, Inn-312


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 Complexed with A Potent Antisickling Agent, Inn-312 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe143 b:36.4 occ:1.00 FE A:HEM143 0.0 36.4 1.0 O1 A:OXY142 1.8 46.0 1.0 ND A:HEM143 2.0 38.0 1.0 NA A:HEM143 2.0 43.3 1.0 NB A:HEM143 2.0 34.0 1.0 NC A:HEM143 2.0 40.4 1.0 NE2 A:HIS87 2.1 40.5 1.0 O2 A:OXY142 2.9 66.9 1.0 C1D A:HEM143 3.0 41.7 1.0 CD2 A:HIS87 3.0 38.0 1.0 C4D A:HEM143 3.0 35.8 1.0 C1B A:HEM143 3.0 36.3 1.0 C4A A:HEM143 3.0 39.0 1.0 CE1 A:HIS87 3.1 44.2 1.0 C1A A:HEM143 3.1 40.3 1.0 C4C A:HEM143 3.1 36.2 1.0 C1C A:HEM143 3.1 39.2 1.0 C4B A:HEM143 3.1 35.7 1.0 CHB A:HEM143 3.4 35.5 1.0 CHD A:HEM143 3.4 36.4 1.0 CHA A:HEM143 3.5 35.2 1.0 CHC A:HEM143 3.5 39.0 1.0 ND1 A:HIS87 4.2 36.6 1.0 CG A:HIS87 4.2 40.9 1.0 C2D A:HEM143 4.2 36.6 1.0 C3D A:HEM143 4.2 33.5 1.0 C2A A:HEM143 4.3 43.4 1.0 C3A A:HEM143 4.3 40.5 1.0 C2B A:HEM143 4.3 35.6 1.0 C3C A:HEM143 4.3 36.1 1.0 C2C A:HEM143 4.3 41.9 1.0 C3B A:HEM143 4.3 39.3 1.0 NE2 A:HIS58 4.4 44.5 1.0 CE1 A:HIS58 4.7 50.1 1.0 CG2 A:VAL62 5.0 37.9 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Liganded Hemoglobin Complexed with A Potent Antisickling Agent, Inn-312


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 Complexed with A Potent Antisickling Agent, Inn-312 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe148 b:46.7 occ:1.00 FE B:HEM148 0.0 46.7 1.0 O1 B:OXY147 1.9 52.8 1.0 NC B:HEM148 2.0 44.7 1.0 NB B:HEM148 2.0 44.8 1.0 ND B:HEM148 2.0 48.3 1.0 NA B:HEM148 2.0 48.7 1.0 NE2 B:HIS92 2.1 46.2 1.0 CE1 B:HIS92 3.0 42.9 1.0 C1C B:HEM148 3.0 41.9 1.0 O2 B:OXY147 3.0 56.5 1.0 C4C B:HEM148 3.0 45.0 1.0 C1B B:HEM148 3.1 49.1 1.0 C4D B:HEM148 3.1 43.9 1.0 C4B B:HEM148 3.1 42.1 1.0 C1A B:HEM148 3.1 45.7 1.0 C1D B:HEM148 3.1 47.6 1.0 C4A B:HEM148 3.1 49.9 1.0 CD2 B:HIS92 3.1 42.8 1.0 CHC B:HEM148 3.4 42.1 1.0 CHA B:HEM148 3.4 37.7 1.0 CHD B:HEM148 3.5 39.3 1.0 CHB B:HEM148 3.5 47.6 1.0 ND1 B:HIS92 4.1 45.9 1.0 CG B:HIS92 4.2 45.2 1.0 C2C B:HEM148 4.2 39.4 1.0 C3C B:HEM148 4.2 37.8 1.0 C3D B:HEM148 4.3 48.2 1.0 C2B B:HEM148 4.3 44.7 1.0 C2D B:HEM148 4.3 46.8 1.0 C3B B:HEM148 4.3 43.5 1.0 C3A B:HEM148 4.3 49.4 1.0 C2A B:HEM148 4.4 49.2 1.0 NE2 B:HIS63 4.5 46.2 1.0 CG2 B:VAL67 4.9 43.0 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Liganded Hemoglobin Complexed with A Potent Antisickling Agent, Inn-312


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 Complexed with A Potent Antisickling Agent, Inn-312 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe143 b:40.1 occ:1.00 FE C:HEM143 0.0 40.1 1.0 O1 C:OXY142 1.8 40.8 1.0 ND C:HEM143 2.0 37.8 1.0 NC C:HEM143 2.0 39.7 1.0 NA C:HEM143 2.0 40.6 1.0 NB C:HEM143 2.0 36.4 1.0 NE2 C:HIS87 2.0 36.4 1.0 O2 C:OXY142 3.0 56.9 1.0 C1D C:HEM143 3.0 38.3 1.0 C4D C:HEM143 3.0 41.4 1.0 CD2 C:HIS87 3.0 33.4 1.0 CE1 C:HIS87 3.0 32.7 1.0 C1C C:HEM143 3.1 39.5 1.0 C4C C:HEM143 3.1 35.9 1.0 C1A C:HEM143 3.1 38.1 1.0 C4B C:HEM143 3.1 37.3 1.0 C4A C:HEM143 3.1 42.6 1.0 C1B C:HEM143 3.1 36.6 1.0 CHC C:HEM143 3.4 32.0 1.0 CHD C:HEM143 3.4 32.0 1.0 CHA C:HEM143 3.4 38.3 1.0 CHB C:HEM143 3.5 35.8 1.0 ND1 C:HIS87 4.1 28.9 1.0 CG C:HIS87 4.2 28.8 1.0 C3D C:HEM143 4.2 42.3 1.0 C2D C:HEM143 4.2 38.6 1.0 C3C C:HEM143 4.3 36.1 1.0 C2C C:HEM143 4.3 34.5 1.0 C2A C:HEM143 4.3 46.9 1.0 C3A C:HEM143 4.3 36.4 1.0 C3B C:HEM143 4.3 38.0 1.0 NE2 C:HIS58 4.3 33.0 1.0 C2B C:HEM143 4.4 38.4 1.0 CE1 C:HIS58 4.9 34.3 1.0 CG2 C:VAL62 5.0 32.4 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Liganded Hemoglobin Complexed with A Potent Antisickling Agent, Inn-312


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 Complexed with A Potent Antisickling Agent, Inn-312 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe148 b:36.2 occ:1.00 FE D:HEM148 0.0 36.2 1.0 O1 D:OXY147 1.9 46.1 1.0 NA D:HEM148 2.0 37.7 1.0 NB D:HEM148 2.0 34.0 1.0 ND D:HEM148 2.0 38.9 1.0 NC D:HEM148 2.0 37.1 1.0 NE2 D:HIS92 2.1 39.1 1.0 O2 D:OXY147 3.0 55.2 1.0 C1A D:HEM148 3.0 30.9 1.0 C4B D:HEM148 3.0 27.5 1.0 C1C D:HEM148 3.1 34.5 1.0 C4D D:HEM148 3.1 35.7 1.0 C1D D:HEM148 3.1 41.6 1.0 C4A D:HEM148 3.1 34.6 1.0 C4C D:HEM148 3.1 36.7 1.0 CE1 D:HIS92 3.1 38.7 1.0 C1B D:HEM148 3.1 37.4 1.0 CD2 D:HIS92 3.1 37.6 1.0 CHA D:HEM148 3.4 30.0 1.0 CHC D:HEM148 3.4 38.3 1.0 CHD D:HEM148 3.4 34.7 1.0 CHB D:HEM148 3.5 31.3 1.0 C2A D:HEM148 4.2 33.8 1.0 ND1 D:HIS92 4.2 39.2 1.0 NE2 D:HIS63 4.2 39.3 1.0 CG D:HIS92 4.3 36.8 1.0 C3A D:HEM148 4.3 31.4 1.0 C3B D:HEM148 4.3 37.1 1.0 C2D D:HEM148 4.3 39.1 1.0 C3D D:HEM148 4.3 37.3 1.0 C2C D:HEM148 4.3 38.2 1.0 C2B D:HEM148 4.3 38.7 1.0 C3C D:HEM148 4.4 37.6 1.0 CG2 D:VAL67 4.9 35.3 1.0

O.Abulmalik, M.S.Ghatge, I.Nnamani, D.N.Eseonu, F.N.Musayev, R.Danso-Danquah, J.Venitz, T.Asakura, D.J.Abraham, M.K.Safo. Structural and in Vitro Chracterization of Pyridyl Derivatives of Benzaldehydes : Highly Potent Antisickling Agents To Be Published.