Iron in PDB 4ni1: Qauternary R Co-Liganded Hemoglobin Structure in Complex with A Thiol Containing Compound

The structure of Qauternary R Co-Liganded Hemoglobin Structure in Complex with A Thiol Containing Compound, PDB code: 4ni1 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)	29.59 / 1.90
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	53.120, 53.120, 192.100, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 25.9

The binding sites of Iron atom in the Qauternary R Co-Liganded Hemoglobin Structure in Complex with A Thiol Containing Compound (pdb code 4ni1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Qauternary R Co-Liganded Hemoglobin Structure in Complex with A Thiol Containing Compound, PDB code: 4ni1:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Qauternary R 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 Qauternary R 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:25.0 occ:1.00 FE A:HEM202 0.0 25.0 1.0 C A:CMO201 1.8 21.8 1.0 ND A:HEM202 2.0 29.3 1.0 NB A:HEM202 2.0 21.8 1.0 NC A:HEM202 2.0 21.7 1.0 NA A:HEM202 2.0 22.4 1.0 NE2 A:HIS87 2.0 23.7 1.0 C4B A:HEM202 3.0 25.3 1.0 C4D A:HEM202 3.0 27.0 1.0 C1C A:HEM202 3.0 24.1 1.0 O A:CMO201 3.0 28.6 1.0 CE1 A:HIS87 3.0 26.2 1.0 C1A A:HEM202 3.1 27.2 1.0 C1D A:HEM202 3.1 30.0 1.0 CD2 A:HIS87 3.1 20.5 1.0 C1B A:HEM202 3.1 24.3 1.0 C4A A:HEM202 3.1 23.6 1.0 C4C A:HEM202 3.1 25.4 1.0 CHC A:HEM202 3.4 23.0 1.0 CHA A:HEM202 3.4 22.7 1.0 CHD A:HEM202 3.5 23.7 1.0 CHB A:HEM202 3.5 21.5 1.0 ND1 A:HIS87 4.2 25.1 1.0 C3D A:HEM202 4.2 26.5 1.0 CG A:HIS87 4.2 25.9 1.0 C2D A:HEM202 4.3 22.9 1.0 NE2 A:HIS58 4.3 28.6 1.0 C2C A:HEM202 4.3 19.4 1.0 C2A A:HEM202 4.3 29.9 1.0 C3B A:HEM202 4.3 22.8 1.0 C2B A:HEM202 4.3 27.5 1.0 C3C A:HEM202 4.3 25.7 1.0 C3A A:HEM202 4.4 28.1 1.0

Iron binding site 2 out of 2 in the Qauternary R 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 Qauternary R 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:37.0 occ:1.00 FE B:HEM202 0.0 37.0 1.0 C B:CMO201 1.9 29.4 1.0 NB B:HEM202 2.0 34.4 1.0 NA B:HEM202 2.0 33.6 1.0 NE2 B:HIS92 2.0 38.9 1.0 ND B:HEM202 2.0 38.2 1.0 NC B:HEM202 2.0 39.3 1.0 C4B B:HEM202 3.0 40.4 1.0 CE1 B:HIS92 3.0 39.4 1.0 C1A B:HEM202 3.0 36.4 1.0 C4D B:HEM202 3.0 41.6 1.0 C1C B:HEM202 3.1 37.8 1.0 C4A B:HEM202 3.1 36.3 1.0 O B:CMO201 3.1 36.0 1.0 C1B B:HEM202 3.1 34.4 1.0 CD2 B:HIS92 3.1 35.5 1.0 C4C B:HEM202 3.1 34.7 1.0 C1D B:HEM202 3.1 35.8 1.0 CHC B:HEM202 3.4 34.0 1.0 CHA B:HEM202 3.4 34.6 1.0 CHB B:HEM202 3.5 33.2 1.0 CHD B:HEM202 3.5 31.8 1.0 ND1 B:HIS92 4.2 35.0 1.0 C2A B:HEM202 4.2 41.5 1.0 CG B:HIS92 4.2 35.3 1.0 C3A B:HEM202 4.3 43.1 1.0 C3D B:HEM202 4.3 40.4 1.0 C3B B:HEM202 4.3 32.1 1.0 C2C B:HEM202 4.3 38.6 1.0 C2B B:HEM202 4.3 41.7 1.0 C3C B:HEM202 4.3 34.6 1.0 C2D B:HEM202 4.4 31.4 1.0 NE2 B:HIS63 4.5 31.3 1.0 CG2 B:VAL67 4.8 36.7 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