Iron in PDB 7jjq: Human Hemoglobin in Complex with Nitrosoamphetamine

The structure of Human Hemoglobin in Complex with Nitrosoamphetamine, PDB code: 7jjq was solved by S.M.Powell, L.M.Thomas, G.B.Richter-Addo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.59 / 2.15
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	53.338, 53.338, 190.647, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 28.6

The binding sites of Iron atom in the Human Hemoglobin in Complex with Nitrosoamphetamine (pdb code 7jjq). 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 in Complex with Nitrosoamphetamine, PDB code: 7jjq:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Hemoglobin in Complex with Nitrosoamphetamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Hemoglobin in Complex with Nitrosoamphetamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:18.0 occ:1.00 FE A:HEM201 0.0 18.0 1.0 ND A:HEM201 1.9 18.2 1.0 NA A:HEM201 2.0 19.0 1.0 NC A:HEM201 2.1 18.3 1.0 NE2 A:HIS87 2.1 19.9 1.0 O A:HOH318 2.1 15.5 1.0 NB A:HEM201 2.1 18.1 1.0 C1D A:HEM201 2.9 18.8 1.0 C4D A:HEM201 2.9 18.7 1.0 CE1 A:HIS87 3.0 20.9 1.0 C4C A:HEM201 3.0 19.5 1.0 C1A A:HEM201 3.0 19.2 1.0 C4B A:HEM201 3.1 17.7 1.0 C4A A:HEM201 3.1 20.0 1.0 C1C A:HEM201 3.1 18.8 1.0 C1B A:HEM201 3.1 17.9 1.0 CD2 A:HIS87 3.2 20.8 1.0 CHD A:HEM201 3.4 18.3 1.0 CHA A:HEM201 3.4 19.1 1.0 CHC A:HEM201 3.5 17.7 1.0 CHB A:HEM201 3.5 18.5 1.0 ND1 A:HIS87 4.1 20.3 1.0 C2D A:HEM201 4.2 18.9 1.0 C3D A:HEM201 4.2 19.9 1.0 NE2 A:HIS58 4.2 15.3 1.0 C2A A:HEM201 4.2 21.2 1.0 C3C A:HEM201 4.2 19.3 1.0 C3A A:HEM201 4.2 22.0 1.0 C2C A:HEM201 4.3 19.0 1.0 CG A:HIS87 4.3 21.4 1.0 C2B A:HEM201 4.3 17.9 1.0 C3B A:HEM201 4.3 18.0 1.0 CE1 A:HIS58 4.6 15.6 1.0

Iron binding site 2 out of 4 in the Human Hemoglobin in Complex with Nitrosoamphetamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Hemoglobin in Complex with Nitrosoamphetamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:20.5 occ:1.00 FE B:HEM201 0.0 20.5 1.0 ND B:HEM201 1.9 21.0 1.0 NA B:HEM201 2.0 20.5 1.0 N7 B:K7M202 2.1 22.9 1.0 NC B:HEM201 2.1 20.1 1.0 NE2 B:HIS92 2.1 18.4 1.0 NB B:HEM201 2.1 19.3 1.0 O1 B:K7M202 2.4 24.6 1.0 C4D B:HEM201 2.9 20.4 1.0 C1D B:HEM201 2.9 20.9 1.0 C1A B:HEM201 3.0 19.5 1.0 C4C B:HEM201 3.0 21.0 1.0 CD2 B:HIS92 3.1 19.0 1.0 C4A B:HEM201 3.1 20.8 1.0 C4B B:HEM201 3.1 19.6 1.0 CE1 B:HIS92 3.1 18.9 1.0 C1C B:HEM201 3.1 19.9 1.0 C1B B:HEM201 3.1 19.4 1.0 CHA B:HEM201 3.3 19.8 1.0 CHD B:HEM201 3.4 19.8 1.0 C41 B:K7M202 3.4 22.8 1.0 CHC B:HEM201 3.5 18.1 1.0 CHB B:HEM201 3.5 20.7 1.0 C42 B:K7M202 3.9 22.0 1.0 C43 B:K7M202 4.0 21.3 1.0 C3D B:HEM201 4.2 21.2 1.0 ND1 B:HIS92 4.2 20.3 1.0 C2A B:HEM201 4.2 21.0 1.0 C2D B:HEM201 4.2 19.9 1.0 CG B:HIS92 4.2 19.9 1.0 C3A B:HEM201 4.2 21.2 1.0 C3C B:HEM201 4.3 21.0 1.0 C2C B:HEM201 4.3 20.0 1.0 C2B B:HEM201 4.3 19.1 1.0 C3B B:HEM201 4.4 19.3 1.0 NE2 B:HIS63 5.0 24.3 1.0

Iron binding site 3 out of 4 in the Human Hemoglobin in Complex with Nitrosoamphetamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Human Hemoglobin in Complex with Nitrosoamphetamine within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:18.6 occ:1.00 FE C:HEM201 0.0 18.6 1.0 ND C:HEM201 1.9 19.9 1.0 NA C:HEM201 2.0 20.4 1.0 O C:HOH309 2.0 13.6 1.0 NC C:HEM201 2.1 19.1 1.0 NE2 C:HIS87 2.1 20.9 1.0 NB C:HEM201 2.1 19.0 1.0 C4D C:HEM201 2.9 20.3 1.0 C1D C:HEM201 2.9 19.7 1.0 C1A C:HEM201 3.0 19.9 1.0 CD2 C:HIS87 3.0 22.2 1.0 C4B C:HEM201 3.1 19.2 1.0 C4A C:HEM201 3.1 19.6 1.0 C4C C:HEM201 3.1 20.6 1.0 C1C C:HEM201 3.1 19.3 1.0 C1B C:HEM201 3.1 18.8 1.0 CE1 C:HIS87 3.1 21.7 1.0 CHA C:HEM201 3.4 20.0 1.0 CHD C:HEM201 3.4 19.7 1.0 CHC C:HEM201 3.5 18.3 1.0 CHB C:HEM201 3.5 19.6 1.0 C2A C:HEM201 4.2 21.1 1.0 CG C:HIS87 4.2 23.0 1.0 C2D C:HEM201 4.2 19.6 1.0 ND1 C:HIS87 4.2 21.4 1.0 C3D C:HEM201 4.2 20.3 1.0 C3A C:HEM201 4.2 21.3 1.0 C2C C:HEM201 4.3 19.8 1.0 C3C C:HEM201 4.3 21.4 1.0 C2B C:HEM201 4.3 19.4 1.0 C3B C:HEM201 4.3 18.7 1.0 NE2 C:HIS58 4.4 17.2 1.0 CE1 C:HIS58 4.5 17.4 1.0

Iron binding site 4 out of 4 in the Human Hemoglobin in Complex with Nitrosoamphetamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Human Hemoglobin in Complex with Nitrosoamphetamine within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:21.0 occ:1.00 FE D:HEM201 0.0 21.0 1.0 ND D:HEM201 1.9 20.9 1.0 NA D:HEM201 2.0 20.1 1.0 NE2 D:HIS92 2.1 19.7 1.0 NC D:HEM201 2.1 20.6 1.0 NB D:HEM201 2.1 19.7 1.0 N7 D:K7M202 2.2 25.6 1.0 O1 D:K7M202 2.6 28.9 1.0 C4D D:HEM201 2.9 21.7 1.0 C1D D:HEM201 2.9 22.2 1.0 CE1 D:HIS92 2.9 21.1 1.0 C1A D:HEM201 3.0 19.9 1.0 C4C D:HEM201 3.0 21.5 1.0 C4B D:HEM201 3.1 20.0 1.0 C1C D:HEM201 3.1 19.9 1.0 C4A D:HEM201 3.1 20.7 1.0 C1B D:HEM201 3.1 19.9 1.0 CD2 D:HIS92 3.2 19.6 1.0 CHA D:HEM201 3.4 20.1 1.0 CHD D:HEM201 3.4 21.6 1.0 CHC D:HEM201 3.4 18.8 1.0 C41 D:K7M202 3.5 26.7 1.0 CHB D:HEM201 3.5 20.2 1.0 C42 D:K7M202 3.9 24.3 1.0 C43 D:K7M202 4.0 25.6 1.0 ND1 D:HIS92 4.1 22.3 1.0 C3D D:HEM201 4.2 22.5 1.0 C2D D:HEM201 4.2 21.1 1.0 C2A D:HEM201 4.2 20.6 1.0 CG D:HIS92 4.2 21.3 1.0 C3C D:HEM201 4.3 20.9 1.0 C2C D:HEM201 4.3 20.9 1.0 C3A D:HEM201 4.3 20.8 1.0 C2B D:HEM201 4.3 20.1 1.0 C3B D:HEM201 4.3 19.3 1.0

S.M.Powell, L.M.Thomas, G.B.Richter-Addo. The Nitrosoamphetamine Metabolite Is Accommodated in the Active Site of Human Hemoglobin: Spectroscopy and Crystal Structure. J.Inorg.Biochem. V. 213 11262 2020.
ISSN: ISSN 0162-0134
PubMed: 33049600
DOI: 10.1016/J.JINORGBIO.2020.111262