Iron in PDB 8fdn: Human Hemoglobin with N-Tertbutylhydroxylamine

The structure of Human Hemoglobin with N-Tertbutylhydroxylamine, PDB code: 8fdn was solved by S.M.Powell, G.B.Richter-Addo, L.M.Thomas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.66 / 2.20
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	53.262, 53.262, 192.545, 90, 90, 90
R / Rfree (%)	21.7 / 29.1

The binding sites of Iron atom in the Human Hemoglobin with N-Tertbutylhydroxylamine (pdb code 8fdn). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Human Hemoglobin with N-Tertbutylhydroxylamine, PDB code: 8fdn:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Hemoglobin with N-Tertbutylhydroxylamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Hemoglobin with N-Tertbutylhydroxylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe302 b:42.1 occ:1.00 FE A:HEM302 0.0 42.1 1.0 NC A:HEM302 1.9 33.2 1.0 ND A:HEM302 2.0 35.1 1.0 NB A:HEM302 2.0 41.4 1.0 NA A:HEM302 2.0 36.4 1.0 NE2 A:HIS87 2.2 36.3 1.0 O A:HOH406 2.2 37.4 1.0 C4C A:HEM302 2.9 33.0 1.0 C1D A:HEM302 3.0 41.1 1.0 C1C A:HEM302 3.0 38.6 1.0 C4A A:HEM302 3.0 39.3 1.0 C1B A:HEM302 3.0 41.1 1.0 C4B A:HEM302 3.1 37.7 1.0 C1A A:HEM302 3.1 44.2 1.0 C4D A:HEM302 3.1 34.8 1.0 CD2 A:HIS87 3.1 39.7 1.0 HD2 A:HIS87 3.2 47.6 1.0 CE1 A:HIS87 3.2 44.0 1.0 CHD A:HEM302 3.3 38.0 1.0 HE2 A:HIS58 3.4 50.1 1.0 CHB A:HEM302 3.4 37.2 1.0 HE1 A:HIS87 3.5 52.8 1.0 CHC A:HEM302 3.5 38.2 1.0 CHA A:HEM302 3.5 37.8 1.0 HG22 A:VAL62 4.0 38.4 1.0 NE2 A:HIS58 4.1 41.8 1.0 C3C A:HEM302 4.2 33.6 1.0 C2C A:HEM302 4.2 44.0 1.0 C3A A:HEM302 4.2 40.0 1.0 C2D A:HEM302 4.2 40.0 1.0 C2B A:HEM302 4.3 41.6 1.0 C3B A:HEM302 4.3 31.3 1.0 C2A A:HEM302 4.3 41.7 1.0 HE1 A:HIS58 4.3 50.8 1.0 C3D A:HEM302 4.3 41.3 1.0 CG A:HIS87 4.3 45.0 1.0 HHD A:HEM302 4.3 45.6 1.0 ND1 A:HIS87 4.3 37.5 1.0 HHB A:HEM302 4.4 44.6 1.0 HHA A:HEM302 4.4 45.3 1.0 HZ A:PHE43 4.4 53.0 1.0 HHC A:HEM302 4.4 45.8 1.0 CE1 A:HIS58 4.6 42.4 1.0 HG21 A:VAL62 4.7 38.4 1.0 CG2 A:VAL62 4.8 32.1 1.0 HD13 A:LEU91 4.8 53.7 1.0

Iron binding site 2 out of 4 in the Human Hemoglobin with N-Tertbutylhydroxylamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Hemoglobin with N-Tertbutylhydroxylamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:62.1 occ:1.00 FE B:HEM201 0.0 62.1 1.0 NB B:HEM201 1.9 75.3 1.0 HE1 B:HIS63 2.0 104.4 1.0 NA B:HEM201 2.0 76.6 1.0 NC B:HEM201 2.1 66.9 1.0 ND B:HEM201 2.2 79.7 1.0 NE2 B:HIS92 2.5 72.7 1.0 CE1 B:HIS63 2.8 87.0 1.0 C1B B:HEM201 2.9 73.0 1.0 C4A B:HEM201 3.0 75.9 1.0 C4B B:HEM201 3.0 65.4 1.0 C1C B:HEM201 3.1 65.5 1.0 C1A B:HEM201 3.1 78.1 1.0 C4C B:HEM201 3.2 70.9 1.0 C1D B:HEM201 3.2 79.7 1.0 C4D B:HEM201 3.2 76.4 1.0 HD1 B:HIS63 3.2 94.8 1.0 CHB B:HEM201 3.2 77.1 1.0 CD2 B:HIS92 3.3 76.5 1.0 HD2 B:HIS92 3.3 91.8 1.0 ND1 B:HIS63 3.4 79.0 1.0 CHC B:HEM201 3.5 62.2 1.0 CHD B:HEM201 3.5 76.6 1.0 CHA B:HEM201 3.5 72.0 1.0 CE1 B:HIS92 3.6 73.7 1.0 HE1 B:HIS92 3.8 88.4 1.0 NE2 B:HIS63 4.0 94.1 1.0 C2B B:HEM201 4.1 75.3 1.0 C3B B:HEM201 4.2 66.2 1.0 HHB B:HEM201 4.2 92.5 1.0 C3A B:HEM201 4.2 73.5 1.0 C2A B:HEM201 4.3 75.2 1.0 C2C B:HEM201 4.3 62.1 1.0 C3C B:HEM201 4.4 70.5 1.0 C2D B:HEM201 4.4 85.0 1.0 C3D B:HEM201 4.4 88.8 1.0 HHC B:HEM201 4.4 74.5 1.0 CG B:HIS92 4.5 82.1 1.0 HHD B:HEM201 4.5 91.8 1.0 HHA B:HEM201 4.5 86.4 1.0 HD2 B:LYS66 4.6 97.4 1.0 ND1 B:HIS92 4.6 76.3 1.0 HD21 B:LEU96 4.7 84.8 1.0 CG B:HIS63 4.7 80.5 1.0 HD11 B:LEU91 4.9 84.1 1.0

Iron binding site 3 out of 4 in the Human Hemoglobin with N-Tertbutylhydroxylamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Human Hemoglobin with N-Tertbutylhydroxylamine within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:42.1 occ:1.00 FE C:HEM201 0.0 42.1 1.0 NC C:HEM201 1.9 33.3 1.0 ND C:HEM201 2.0 34.5 1.0 NA C:HEM201 2.0 33.8 1.0 NB C:HEM201 2.0 42.0 1.0 NE2 C:HIS87 2.1 35.7 1.0 O C:HOH310 2.3 32.5 1.0 C4C C:HEM201 2.9 34.5 1.0 C1D C:HEM201 2.9 39.2 1.0 CE1 C:HIS87 2.9 41.0 1.0 C1B C:HEM201 3.0 36.6 1.0 C4A C:HEM201 3.0 35.6 1.0 C1C C:HEM201 3.0 39.5 1.0 HE1 C:HIS87 3.0 49.1 1.0 C1A C:HEM201 3.0 32.8 1.0 C4D C:HEM201 3.1 32.6 1.0 C4B C:HEM201 3.1 34.4 1.0 CD2 C:HIS87 3.1 34.3 1.0 CHD C:HEM201 3.2 37.1 1.0 CHB C:HEM201 3.4 31.0 1.0 HD2 C:HIS87 3.4 41.1 1.0 CHA C:HEM201 3.4 39.0 1.0 CHC C:HEM201 3.5 32.8 1.0 HE1 C:HIS58 3.9 47.6 1.0 HG22 C:VAL62 4.0 44.8 1.0 NE2 C:HIS58 4.1 37.2 1.0 ND1 C:HIS87 4.1 33.5 1.0 C3C C:HEM201 4.1 29.3 1.0 C2D C:HEM201 4.2 35.6 1.0 C2C C:HEM201 4.2 43.8 1.0 CG C:HIS87 4.2 36.4 1.0 HHD C:HEM201 4.2 44.5 1.0 C2B C:HEM201 4.2 37.3 1.0 C3D C:HEM201 4.2 47.3 1.0 C3A C:HEM201 4.2 42.2 1.0 C2A C:HEM201 4.2 44.0 1.0 C3B C:HEM201 4.3 29.5 1.0 CE1 C:HIS58 4.3 39.7 1.0 HHB C:HEM201 4.4 37.1 1.0 HHA C:HEM201 4.4 46.7 1.0 HZ C:PHE43 4.4 45.3 1.0 HHC C:HEM201 4.4 39.3 1.0 HD13 C:LEU91 4.7 51.6 1.0 CG2 C:VAL62 4.7 37.4 1.0 HG21 C:VAL62 4.7 44.8 1.0 HD22 C:LEU83 4.8 61.0 1.0 HD1 C:HIS87 4.9 40.1 1.0 HG23 C:VAL62 4.9 44.8 1.0

Iron binding site 4 out of 4 in the Human Hemoglobin with N-Tertbutylhydroxylamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Human Hemoglobin with N-Tertbutylhydroxylamine within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:64.8 occ:1.00 FE D:HEM201 0.0 64.8 1.0 NB D:HEM201 2.0 77.2 1.0 NA D:HEM201 2.1 72.3 1.0 NC D:HEM201 2.2 60.4 1.0 ND D:HEM201 2.2 77.0 1.0 NE2 D:HIS63 2.4 76.5 1.0 NE2 D:HIS92 2.6 66.7 1.0 C1B D:HEM201 2.9 73.6 1.0 C4A D:HEM201 3.0 72.8 1.0 C4C D:HEM201 3.1 71.2 1.0 C1D D:HEM201 3.1 67.5 1.0 C4B D:HEM201 3.1 59.6 1.0 C4D D:HEM201 3.2 69.5 1.0 C1A D:HEM201 3.2 70.2 1.0 C1C D:HEM201 3.2 63.5 1.0 CHB D:HEM201 3.2 71.9 1.0 CD2 D:HIS63 3.2 72.7 1.0 HD2 D:HIS63 3.3 87.2 1.0 HD2 D:HIS92 3.4 81.7 1.0 CD2 D:HIS92 3.4 68.1 1.0 CHD D:HEM201 3.4 77.9 1.0 CE1 D:HIS63 3.5 76.5 1.0 CHA D:HEM201 3.5 72.2 1.0 CHC D:HEM201 3.6 59.7 1.0 CE1 D:HIS92 3.7 67.9 1.0 HE1 D:HIS63 3.7 91.8 1.0 HE1 D:HIS92 3.9 81.4 1.0 C2B D:HEM201 4.2 69.8 1.0 HHB D:HEM201 4.2 86.2 1.0 C3A D:HEM201 4.3 72.5 1.0 C3B D:HEM201 4.3 55.9 1.0 C2D D:HEM201 4.3 80.5 1.0 C3C D:HEM201 4.3 66.4 1.0 C3D D:HEM201 4.3 87.6 1.0 C2A D:HEM201 4.4 66.8 1.0 C2C D:HEM201 4.4 57.9 1.0 HHD D:HEM201 4.4 93.5 1.0 CG D:HIS63 4.5 72.2 1.0 HHA D:HEM201 4.5 86.6 1.0 ND1 D:HIS63 4.5 76.3 1.0 HHC D:HEM201 4.6 71.6 1.0 HD2 D:LYS66 4.6 97.0 1.0 CG D:HIS92 4.6 74.6 1.0 HD21 D:LEU96 4.7 80.0 1.0 ND1 D:HIS92 4.7 69.3 1.0 HB2 D:LYS66 4.9 89.2 1.0

S.M.Powell, B.Wang, V.E.Herrera, K.Y.Prather, N.T.Nguyen, E.G.Abucayon, L.M.Thomas, M.K.Safo, G.B.Richter-Addo. Crystal Structural Investigations of Heme Protein Derivatives Resulting From Reactions of Aryl- and Alkylhydroxylamines with Human Hemoglobin J.Inorg.Biochem. V. 246 12304 2023.
ISSN: ISSN 0162-0134
DOI: 10.1016/J.JINORGBIO.2023.112304