Iron in PDB 4ni0: Quaternary R3 Co-Liganded Hemoglobin Structure in Complex with A Thiol Containing Compound

The structure of Quaternary R3 Co-Liganded Hemoglobin Structure in Complex with A Thiol Containing Compound, PDB code: 4ni0 was solved by M.K.Safo, J.Meadows, T.-P.Ko, A.Nakagawa, W.Zapol, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.59 / 2.15
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	62.064, 62.064, 173.882, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 25.9

The binding sites of Iron atom in the Quaternary R3 Co-Liganded Hemoglobin Structure in Complex with A Thiol Containing Compound (pdb code 4ni0). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Quaternary R3 Co-Liganded Hemoglobin Structure in Complex with A Thiol Containing Compound, PDB code: 4ni0:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Quaternary R3 Co-Liganded Hemoglobin Structure in Complex with A Thiol Containing Compound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Quaternary R3 Co-Liganded Hemoglobin Structure in Complex with A Thiol Containing Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:35.1 occ:1.00 FE A:HEM202 0.0 35.1 1.0 C A:CMO201 1.8 24.2 1.0 NE2 A:HIS87 2.0 29.8 1.0 NA A:HEM202 2.0 43.8 1.0 NB A:HEM202 2.0 37.1 1.0 ND A:HEM202 2.0 50.2 1.0 NC A:HEM202 2.1 42.9 1.0 CD2 A:HIS87 2.9 26.0 1.0 C1B A:HEM202 3.0 43.5 1.0 C4A A:HEM202 3.0 38.8 1.0 O A:CMO201 3.0 44.4 1.0 CE1 A:HIS87 3.0 33.0 1.0 C4D A:HEM202 3.0 43.1 1.0 C1A A:HEM202 3.0 37.6 1.0 C4B A:HEM202 3.1 37.0 1.0 C1D A:HEM202 3.1 50.5 1.0 C1C A:HEM202 3.1 37.0 1.0 C4C A:HEM202 3.1 49.3 1.0 CHB A:HEM202 3.4 46.0 1.0 CHA A:HEM202 3.4 32.1 1.0 CHC A:HEM202 3.5 38.6 1.0 CHD A:HEM202 3.5 53.4 1.0 CG A:HIS87 4.1 41.6 1.0 ND1 A:HIS87 4.1 31.1 1.0 C3A A:HEM202 4.2 43.6 1.0 NE2 A:HIS58 4.2 39.3 1.0 C2B A:HEM202 4.3 39.4 1.0 C2A A:HEM202 4.3 46.6 1.0 C3D A:HEM202 4.3 45.7 1.0 C3B A:HEM202 4.3 41.8 1.0 C2D A:HEM202 4.4 48.2 1.0 C2C A:HEM202 4.4 51.0 1.0 C3C A:HEM202 4.4 50.4 1.0 CG2 A:VAL62 5.0 37.2 1.0

Iron binding site 2 out of 2 in the Quaternary R3 Co-Liganded Hemoglobin Structure in Complex with A Thiol Containing Compound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Quaternary R3 Co-Liganded Hemoglobin Structure in Complex with A Thiol Containing Compound within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe202 b:45.7 occ:1.00 FE B:HEM202 0.0 45.7 1.0 C B:CMO201 1.9 48.4 1.0 NB B:HEM202 2.0 39.2 1.0 ND B:HEM202 2.0 42.5 1.0 NA B:HEM202 2.0 49.2 1.0 NC B:HEM202 2.0 45.1 1.0 NE2 B:HIS92 2.1 55.9 1.0 C4B B:HEM202 3.0 46.3 1.0 C4D B:HEM202 3.0 38.6 1.0 C1D B:HEM202 3.0 51.5 1.0 C1B B:HEM202 3.0 44.2 1.0 O B:CMO201 3.1 50.0 1.0 C4A B:HEM202 3.1 41.9 1.0 CD2 B:HIS92 3.1 56.5 1.0 C1C B:HEM202 3.1 40.2 1.0 C1A B:HEM202 3.1 43.2 1.0 CE1 B:HIS92 3.1 46.0 1.0 C4C B:HEM202 3.1 40.2 1.0 CHC B:HEM202 3.4 47.8 1.0 CHB B:HEM202 3.4 43.1 1.0 CHD B:HEM202 3.5 46.3 1.0 CHA B:HEM202 3.5 29.9 1.0 C3D B:HEM202 4.2 40.1 1.0 ND1 B:HIS92 4.2 53.3 1.0 CG B:HIS92 4.2 55.8 1.0 C2D B:HEM202 4.3 45.2 1.0 C3B B:HEM202 4.3 42.7 1.0 C2B B:HEM202 4.3 45.1 1.0 C2A B:HEM202 4.3 51.7 1.0 C3A B:HEM202 4.3 49.8 1.0 C3C B:HEM202 4.3 40.6 1.0 C2C B:HEM202 4.4 50.3 1.0 CE1 B:HIS63 4.5 60.7 1.0 CG2 B:VAL67 4.8 46.7 1.0

A.Nakagawa, F.E.Lui, D.Wassaf, R.Yefidoff-Freedman, D.Casalena, M.A.Palmer, J.Meadows, A.Mozzarelli, L.Ronda, O.Abdulmalik, K.D.Bloch, M.K.Safo, W.M.Zapol. Identification of A Small Molecule That Increases Hemoglobin Oxygen Affinity and Reduces Ss Erythrocyte Sickling. Acs Chem.Biol. V. 9 2318 2014.
ISSN: ISSN 1554-8929
PubMed: 25061917
DOI: 10.1021/CB500230B