Iron in PDB 6hal: Human Carbonmonoxy Hemoglobin Sfx Dataset

The structure of Human Carbonmonoxy Hemoglobin Sfx Dataset, PDB code: 6hal was solved by B.Doak, A.Gorel, L.Foucar, T.R.M.Barends, M.L.Gruenbein, M.Hilpert, M.Kloos, G.Nass Kovacs, C.M.Roome, R.L.Shoeman, M.Stricker, K.Tono, D.You, K.Ueda, D.A.Sherrell, R.L.Owen, I.Schlichting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.35 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.800, 157.400, 64.200, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 21.1

The binding sites of Iron atom in the Human Carbonmonoxy Hemoglobin Sfx Dataset (pdb code 6hal). 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 Carbonmonoxy Hemoglobin Sfx Dataset, PDB code: 6hal:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Carbonmonoxy Hemoglobin Sfx Dataset


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Carbonmonoxy Hemoglobin Sfx Dataset within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:35.0 occ:1.00 FE A:HEM201 0.0 35.0 1.0 NC A:HEM201 2.0 34.4 1.0 ND A:HEM201 2.0 36.2 1.0 NA A:HEM201 2.0 35.9 1.0 NB A:HEM201 2.0 33.7 1.0 NE2 A:HIS87 2.1 35.2 1.0 C A:CMO202 2.6 49.8 1.0 C1D A:HEM201 3.0 36.9 1.0 C4B A:HEM201 3.0 33.4 1.0 C4D A:HEM201 3.0 37.5 1.0 C1C A:HEM201 3.0 33.6 1.0 C4C A:HEM201 3.0 35.1 1.0 C1B A:HEM201 3.0 34.1 1.0 C1A A:HEM201 3.0 37.1 1.0 C4A A:HEM201 3.0 35.7 1.0 CE1 A:HIS87 3.1 35.4 1.0 CD2 A:HIS87 3.2 36.1 1.0 CHC A:HEM201 3.4 33.8 1.0 CHD A:HEM201 3.4 36.7 1.0 CHA A:HEM201 3.4 38.2 1.0 CHB A:HEM201 3.4 35.2 1.0 O A:CMO202 3.5 52.5 1.0 C2C A:HEM201 4.2 34.3 1.0 C2A A:HEM201 4.2 38.0 1.0 C3C A:HEM201 4.2 35.1 1.0 C3A A:HEM201 4.3 37.2 1.0 C2D A:HEM201 4.3 38.4 1.0 C2B A:HEM201 4.3 33.6 1.0 C3B A:HEM201 4.3 33.4 1.0 C3D A:HEM201 4.3 38.9 1.0 ND1 A:HIS87 4.3 36.7 1.0 CG A:HIS87 4.3 35.2 1.0 NE2 A:HIS58 4.4 34.5 1.0

Iron binding site 2 out of 4 in the Human Carbonmonoxy Hemoglobin Sfx Dataset


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Carbonmonoxy Hemoglobin Sfx Dataset within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:34.2 occ:1.00 FE B:HEM201 0.0 34.2 1.0 NC B:HEM201 1.9 33.5 1.0 ND B:HEM201 1.9 35.0 1.0 NB B:HEM201 2.0 33.6 1.0 NA B:HEM201 2.0 35.3 1.0 NE2 B:HIS92 2.2 33.4 1.0 C B:CMO202 2.6 30.7 1.0 O B:CMO202 2.9 35.4 1.0 C1D B:HEM201 2.9 35.3 1.0 C4C B:HEM201 3.0 33.8 1.0 C4B B:HEM201 3.0 33.3 1.0 C1C B:HEM201 3.0 32.9 1.0 C4D B:HEM201 3.0 36.1 1.0 C1B B:HEM201 3.0 34.3 1.0 C1A B:HEM201 3.1 36.3 1.0 C4A B:HEM201 3.1 35.5 1.0 CE1 B:HIS92 3.1 33.9 1.0 CD2 B:HIS92 3.2 34.0 1.0 CHC B:HEM201 3.3 33.4 1.0 CHD B:HEM201 3.3 35.1 1.0 CHA B:HEM201 3.4 36.9 1.0 CHB B:HEM201 3.5 35.5 1.0 C2C B:HEM201 4.2 33.3 1.0 C3C B:HEM201 4.2 33.8 1.0 C2D B:HEM201 4.2 36.4 1.0 C3D B:HEM201 4.2 37.0 1.0 C2A B:HEM201 4.3 37.4 1.0 C2B B:HEM201 4.3 34.2 1.0 C3A B:HEM201 4.3 37.0 1.0 ND1 B:HIS92 4.3 35.5 1.0 C3B B:HEM201 4.3 33.8 1.0 CG B:HIS92 4.3 33.8 1.0 NE2 B:HIS63 4.4 35.2 1.0

Iron binding site 3 out of 4 in the Human Carbonmonoxy Hemoglobin Sfx Dataset


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Human Carbonmonoxy Hemoglobin Sfx Dataset within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:35.5 occ:1.00 FE C:HEM201 0.0 35.5 1.0 NA C:HEM201 1.9 36.5 1.0 ND C:HEM201 2.0 36.2 1.0 NC C:HEM201 2.0 34.6 1.0 NB C:HEM201 2.0 34.6 1.0 NE2 C:HIS87 2.1 36.8 1.0 C C:CMO202 2.6 42.9 1.0 C1D C:HEM201 3.0 36.6 1.0 C4D C:HEM201 3.0 37.3 1.0 C4B C:HEM201 3.0 34.3 1.0 C1A C:HEM201 3.0 37.5 1.0 C4C C:HEM201 3.0 35.0 1.0 C1B C:HEM201 3.0 35.3 1.0 C4A C:HEM201 3.0 36.7 1.0 C1C C:HEM201 3.0 34.0 1.0 CE1 C:HIS87 3.1 36.9 1.0 CD2 C:HIS87 3.2 37.0 1.0 CHD C:HEM201 3.4 36.4 1.0 CHA C:HEM201 3.4 38.2 1.0 CHC C:HEM201 3.4 34.4 1.0 CHB C:HEM201 3.4 36.5 1.0 O C:CMO202 3.5 47.3 1.0 C2A C:HEM201 4.2 38.5 1.0 C3A C:HEM201 4.2 38.1 1.0 C2C C:HEM201 4.2 34.4 1.0 C3C C:HEM201 4.3 34.9 1.0 C2D C:HEM201 4.3 37.8 1.0 C3D C:HEM201 4.3 38.3 1.0 C2B C:HEM201 4.3 35.1 1.0 ND1 C:HIS87 4.3 37.9 1.0 CG C:HIS87 4.3 35.9 1.0 C3B C:HEM201 4.3 34.7 1.0 NE2 C:HIS58 4.4 39.0 1.0

Iron binding site 4 out of 4 in the Human Carbonmonoxy Hemoglobin Sfx Dataset


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Human Carbonmonoxy Hemoglobin Sfx Dataset within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:35.8 occ:1.00 FE D:HEM201 0.0 35.8 1.0 NA D:HEM201 2.0 37.1 1.0 ND D:HEM201 2.0 36.7 1.0 NC D:HEM201 2.0 34.8 1.0 NB D:HEM201 2.0 34.9 1.0 NE2 D:HIS92 2.2 38.1 1.0 C D:CMO202 2.6 39.9 1.0 O D:CMO202 2.9 42.0 1.0 C1D D:HEM201 3.0 36.9 1.0 C4B D:HEM201 3.0 34.5 1.0 C4D D:HEM201 3.0 38.0 1.0 C1C D:HEM201 3.0 34.0 1.0 C4C D:HEM201 3.0 35.2 1.0 C1B D:HEM201 3.0 35.6 1.0 C4A D:HEM201 3.0 37.3 1.0 C1A D:HEM201 3.0 38.2 1.0 CE1 D:HIS92 3.1 38.8 1.0 CD2 D:HIS92 3.2 38.4 1.0 CHC D:HEM201 3.4 34.5 1.0 CHD D:HEM201 3.4 36.6 1.0 CHA D:HEM201 3.4 39.0 1.0 CHB D:HEM201 3.4 37.0 1.0 C2C D:HEM201 4.2 34.3 1.0 C3C D:HEM201 4.2 34.9 1.0 C3A D:HEM201 4.2 38.9 1.0 C2A D:HEM201 4.2 39.5 1.0 C2D D:HEM201 4.2 38.2 1.0 C2B D:HEM201 4.3 35.3 1.0 C3D D:HEM201 4.3 39.0 1.0 C3B D:HEM201 4.3 34.8 1.0 ND1 D:HIS92 4.3 40.2 1.0 CG D:HIS92 4.3 38.4 1.0 NE2 D:HIS63 4.4 38.7 1.0

R.B.Doak, G.Nass Kovacs, A.Gorel, L.Foucar, T.R.M.Barends, M.L.Grunbein, M.Hilpert, M.Kloos, C.M.Roome, R.L.Shoeman, M.Stricker, K.Tono, D.You, K.Ueda, D.A.Sherrell, R.L.Owen, I.Schlichting. Crystallography on A Chip - Without the Chip: Sheet-on-Sheet Sandwich. Acta Crystallogr D Struct V. 74 1000 2018BIOL.
ISSN: ISSN 2059-7983
PubMed: 30289410
DOI: 10.1107/S2059798318011634