Iron in PDB 6kye: The Crystal Structure of Recombinant Human Adult Hemoglobin

The structure of The Crystal Structure of Recombinant Human Adult Hemoglobin, PDB code: 6kye was solved by K.Kihira, R.Funaki, W.Okamoto, C.Endo, Y.Morita, T.Komatsu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.42 / 2.28
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	123.031, 55.947, 133.156, 90.00, 98.27, 90.00
R / Rfree (%)	22.6 / 26.8

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Iron atom in the The Crystal Structure of Recombinant Human Adult Hemoglobin (pdb code 6kye). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 12 binding sites of Iron where determined in the The Crystal Structure of Recombinant Human Adult Hemoglobin, PDB code: 6kye:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 12 in the The Crystal Structure of Recombinant Human Adult Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Crystal Structure of Recombinant Human Adult Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:33.8 occ:1.00 FE A:HEM201 0.0 33.8 1.0 ND A:HEM201 1.9 37.3 1.0 C A:CMO202 1.9 39.8 1.0 NA A:HEM201 2.0 36.7 1.0 NE2 A:HIS87 2.1 30.5 1.0 NC A:HEM201 2.1 36.1 1.0 NB A:HEM201 2.1 36.0 1.0 O A:CMO202 2.9 40.2 1.0 C4D A:HEM201 2.9 37.8 1.0 C1D A:HEM201 2.9 37.6 1.0 C1A A:HEM201 3.0 38.2 1.0 C4C A:HEM201 3.1 36.7 1.0 C4A A:HEM201 3.1 36.2 1.0 CE1 A:HIS87 3.1 31.8 1.0 C4B A:HEM201 3.1 37.5 1.0 C1B A:HEM201 3.1 36.3 1.0 CD2 A:HIS87 3.1 32.8 1.0 C1C A:HEM201 3.1 36.2 1.0 CHA A:HEM201 3.3 38.7 1.0 CHD A:HEM201 3.4 37.6 1.0 CHB A:HEM201 3.5 36.4 1.0 CHC A:HEM201 3.5 37.2 1.0 C2D A:HEM201 4.2 38.3 1.0 C3D A:HEM201 4.2 38.6 1.0 ND1 A:HIS87 4.2 32.1 1.0 C2A A:HEM201 4.2 40.2 1.0 CG A:HIS87 4.2 34.1 1.0 C3A A:HEM201 4.2 37.7 1.0 C3C A:HEM201 4.3 37.1 1.0 C2B A:HEM201 4.3 36.4 1.0 C2C A:HEM201 4.3 37.1 1.0 C3B A:HEM201 4.3 37.1 1.0 NE2 A:HIS58 4.4 35.1 1.0 CG2 A:VAL62 4.7 39.8 1.0 CE1 A:HIS58 4.9 35.9 1.0

Iron binding site 2 out of 12 in the The Crystal Structure of Recombinant Human Adult Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Crystal Structure of Recombinant Human Adult Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:44.3 occ:1.00 FE B:HEM201 0.0 44.3 1.0 ND B:HEM201 1.9 51.3 1.0 C B:CMO202 1.9 43.9 1.0 NA B:HEM201 2.0 51.8 1.0 NC B:HEM201 2.1 47.8 1.0 NB B:HEM201 2.1 50.3 1.0 NE2 B:HIS92 2.1 40.7 1.0 C4D B:HEM201 2.9 52.4 1.0 C1D B:HEM201 2.9 49.5 1.0 O B:CMO202 3.0 46.9 1.0 C1A B:HEM201 3.0 52.9 1.0 CD2 B:HIS92 3.0 42.1 1.0 C4C B:HEM201 3.0 47.7 1.0 C4A B:HEM201 3.1 52.1 1.0 C4B B:HEM201 3.1 50.7 1.0 C1B B:HEM201 3.1 51.0 1.0 C1C B:HEM201 3.1 47.5 1.0 CE1 B:HIS92 3.2 41.6 1.0 CHA B:HEM201 3.4 53.7 1.0 CHD B:HEM201 3.4 48.0 1.0 CHB B:HEM201 3.5 52.3 1.0 CHC B:HEM201 3.5 48.7 1.0 C2D B:HEM201 4.2 51.5 1.0 C3D B:HEM201 4.2 52.3 1.0 C2A B:HEM201 4.2 54.5 1.0 CG B:HIS92 4.2 44.0 1.0 C3A B:HEM201 4.2 52.8 1.0 ND1 B:HIS92 4.3 42.1 1.0 C3C B:HEM201 4.3 45.5 1.0 C2C B:HEM201 4.3 46.4 1.0 C2B B:HEM201 4.3 51.8 1.0 C3B B:HEM201 4.4 51.7 1.0 NE2 B:HIS63 4.5 66.6 1.0 CG2 B:VAL67 4.8 54.4 1.0

Iron binding site 3 out of 12 in the The Crystal Structure of Recombinant Human Adult Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The Crystal Structure of Recombinant Human Adult Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:33.0 occ:1.00 FE C:HEM201 0.0 33.0 1.0 C C:CMO202 1.7 31.9 1.0 ND C:HEM201 1.9 35.9 1.0 NA C:HEM201 2.0 36.8 1.0 NE2 C:HIS87 2.1 34.5 1.0 NC C:HEM201 2.1 34.1 1.0 NB C:HEM201 2.1 34.5 1.0 O C:CMO202 2.8 34.8 1.0 CE1 C:HIS87 2.9 35.9 1.0 C4D C:HEM201 2.9 38.2 1.0 C1D C:HEM201 2.9 36.3 1.0 C1A C:HEM201 3.0 37.4 1.0 C4C C:HEM201 3.0 33.6 1.0 C4A C:HEM201 3.1 37.4 1.0 C4B C:HEM201 3.1 34.4 1.0 C1B C:HEM201 3.1 36.2 1.0 C1C C:HEM201 3.1 33.7 1.0 CD2 C:HIS87 3.2 35.7 1.0 CHA C:HEM201 3.3 36.9 1.0 CHD C:HEM201 3.4 35.4 1.0 CHB C:HEM201 3.5 37.4 1.0 CHC C:HEM201 3.5 34.5 1.0 ND1 C:HIS87 4.1 37.6 1.0 C3D C:HEM201 4.1 41.2 1.0 NE2 C:HIS58 4.2 36.2 1.0 C2D C:HEM201 4.2 38.1 1.0 C2A C:HEM201 4.2 40.1 1.0 C3A C:HEM201 4.2 39.4 1.0 CG C:HIS87 4.3 37.2 1.0 C3C C:HEM201 4.3 32.5 1.0 C2C C:HEM201 4.3 32.7 1.0 C2B C:HEM201 4.3 35.2 1.0 C3B C:HEM201 4.4 35.2 1.0 CE1 C:HIS58 4.8 36.9 1.0 CG2 C:VAL62 4.8 35.1 1.0

Iron binding site 4 out of 12 in the The Crystal Structure of Recombinant Human Adult Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The Crystal Structure of Recombinant Human Adult Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:30.7 occ:1.00 FE D:HEM201 0.0 30.7 1.0 ND D:HEM201 1.9 34.6 1.0 C D:CMO202 1.9 35.3 1.0 NA D:HEM201 2.0 34.5 1.0 NB D:HEM201 2.1 33.7 1.0 NC D:HEM201 2.1 31.5 1.0 NE2 D:HIS92 2.1 29.8 1.0 C1D D:HEM201 2.9 33.8 1.0 C4D D:HEM201 2.9 34.7 1.0 O D:CMO202 3.0 37.6 1.0 C1A D:HEM201 3.0 33.6 1.0 C4C D:HEM201 3.1 32.1 1.0 CE1 D:HIS92 3.1 30.2 1.0 C4A D:HEM201 3.1 34.6 1.0 C1B D:HEM201 3.1 35.2 1.0 C4B D:HEM201 3.1 33.1 1.0 C1C D:HEM201 3.1 31.4 1.0 CD2 D:HIS92 3.2 30.1 1.0 CHA D:HEM201 3.4 33.5 1.0 CHD D:HEM201 3.4 33.1 1.0 CHB D:HEM201 3.5 34.5 1.0 CHC D:HEM201 3.5 32.3 1.0 C2D D:HEM201 4.2 33.9 1.0 C3D D:HEM201 4.2 35.2 1.0 ND1 D:HIS92 4.2 29.5 1.0 C2A D:HEM201 4.2 34.9 1.0 C3A D:HEM201 4.2 35.2 1.0 CG D:HIS92 4.3 30.3 1.0 NE2 D:HIS63 4.3 35.3 1.0 C3C D:HEM201 4.3 31.6 1.0 C2B D:HEM201 4.3 34.3 1.0 C2C D:HEM201 4.3 31.1 1.0 C3B D:HEM201 4.3 34.1 1.0 CG2 D:VAL67 4.9 36.2 1.0

Iron binding site 5 out of 12 in the The Crystal Structure of Recombinant Human Adult Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of The Crystal Structure of Recombinant Human Adult Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe201 b:46.3 occ:1.00 FE E:HEM201 0.0 46.3 1.0 ND E:HEM201 1.9 53.8 1.0 NA E:HEM201 2.0 54.9 1.0 NC E:HEM201 2.1 50.3 1.0 NB E:HEM201 2.1 51.5 1.0 C E:CMO202 2.2 50.2 1.0 NE2 E:HIS87 2.2 46.3 1.0 C4D E:HEM201 2.9 54.8 1.0 C1D E:HEM201 2.9 53.1 1.0 C1A E:HEM201 3.0 54.8 1.0 C4C E:HEM201 3.1 48.4 1.0 C4A E:HEM201 3.1 55.4 1.0 C1B E:HEM201 3.1 51.8 1.0 C4B E:HEM201 3.1 49.3 1.0 C1C E:HEM201 3.1 47.1 1.0 CE1 E:HIS87 3.1 47.1 1.0 CD2 E:HIS87 3.2 48.7 1.0 O E:CMO202 3.3 59.9 1.0 CHA E:HEM201 3.3 54.7 1.0 CHD E:HEM201 3.4 50.8 1.0 CHB E:HEM201 3.5 54.0 1.0 CHC E:HEM201 3.5 48.0 1.0 NE2 E:HIS58 4.1 62.5 1.0 C3D E:HEM201 4.2 55.7 1.0 C2D E:HEM201 4.2 52.7 1.0 C2A E:HEM201 4.2 58.7 1.0 C3A E:HEM201 4.2 56.2 1.0 C3C E:HEM201 4.3 46.2 1.0 ND1 E:HIS87 4.3 47.6 1.0 C2C E:HEM201 4.3 46.7 1.0 C2B E:HEM201 4.3 50.4 1.0 C3B E:HEM201 4.4 48.8 1.0 CG E:HIS87 4.4 48.5 1.0 CE1 E:HIS58 4.8 61.8 1.0 CG2 E:VAL62 4.8 46.6 1.0

Iron binding site 6 out of 12 in the The Crystal Structure of Recombinant Human Adult Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of The Crystal Structure of Recombinant Human Adult Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe201 b:30.9 occ:1.00 FE F:HEM201 0.0 30.9 1.0 ND F:HEM201 1.9 31.8 1.0 NA F:HEM201 2.0 32.4 1.0 NC F:HEM201 2.1 30.6 1.0 NB F:HEM201 2.1 32.0 1.0 C F:CMO202 2.2 33.2 1.0 NE2 F:HIS92 2.2 28.1 1.0 C1D F:HEM201 2.9 31.4 1.0 C4D F:HEM201 2.9 32.6 1.0 C1A F:HEM201 3.0 32.9 1.0 C4C F:HEM201 3.0 30.6 1.0 C4A F:HEM201 3.1 31.7 1.0 C4B F:HEM201 3.1 31.9 1.0 CD2 F:HIS92 3.1 30.6 1.0 C1B F:HEM201 3.1 31.1 1.0 C1C F:HEM201 3.1 30.1 1.0 O F:CMO202 3.2 42.1 1.0 CE1 F:HIS92 3.2 29.4 1.0 CHD F:HEM201 3.4 31.3 1.0 CHA F:HEM201 3.4 32.8 1.0 CHB F:HEM201 3.5 31.8 1.0 CHC F:HEM201 3.5 30.6 1.0 C2D F:HEM201 4.1 31.9 1.0 C3D F:HEM201 4.2 32.6 1.0 C2A F:HEM201 4.2 34.5 1.0 C3A F:HEM201 4.2 32.6 1.0 C3C F:HEM201 4.2 30.1 1.0 CG F:HIS92 4.3 30.2 1.0 C2C F:HEM201 4.3 29.8 1.0 C2B F:HEM201 4.3 31.7 1.0 ND1 F:HIS92 4.3 29.4 1.0 C3B F:HEM201 4.3 32.1 1.0 NE2 F:HIS63 4.4 39.5 1.0 CG2 F:VAL67 4.7 37.1 1.0

Iron binding site 7 out of 12 in the The Crystal Structure of Recombinant Human Adult Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of The Crystal Structure of Recombinant Human Adult Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe201 b:64.0 occ:1.00 FE G:HEM201 0.0 64.0 1.0 ND G:HEM201 1.9 72.2 1.0 NA G:HEM201 2.0 70.8 1.0 NE2 G:HIS87 2.0 37.7 1.0 NC G:HEM201 2.1 66.8 1.0 NB G:HEM201 2.1 69.7 1.0 C G:CMO202 2.2 54.0 1.0 C4D G:HEM201 2.9 74.2 1.0 C1D G:HEM201 2.9 70.1 1.0 C1A G:HEM201 3.0 74.2 1.0 CE1 G:HIS87 3.0 38.7 1.0 O G:CMO202 3.0 58.9 1.0 C4A G:HEM201 3.0 72.1 1.0 C4C G:HEM201 3.1 65.4 1.0 CD2 G:HIS87 3.1 39.8 1.0 C1B G:HEM201 3.1 69.9 1.0 C4B G:HEM201 3.1 68.3 1.0 C1C G:HEM201 3.1 65.4 1.0 CHA G:HEM201 3.3 75.9 1.0 CHD G:HEM201 3.4 68.9 1.0 CHB G:HEM201 3.5 71.5 1.0 CHC G:HEM201 3.5 67.0 1.0 ND1 G:HIS87 4.1 39.6 1.0 C3D G:HEM201 4.2 73.0 1.0 C2D G:HEM201 4.2 71.1 1.0 C2A G:HEM201 4.2 77.4 1.0 CG G:HIS87 4.2 42.0 1.0 C3A G:HEM201 4.2 74.0 1.0 C3C G:HEM201 4.3 62.3 1.0 C2B G:HEM201 4.3 70.0 1.0 C2C G:HEM201 4.3 64.5 1.0 C3B G:HEM201 4.4 68.5 1.0 NE2 G:HIS58 4.5 72.8 1.0 CE1 G:HIS58 4.8 70.8 1.0 CG2 G:VAL62 4.9 68.3 1.0

Iron binding site 8 out of 12 in the The Crystal Structure of Recombinant Human Adult Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of The Crystal Structure of Recombinant Human Adult Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ H:Fe201 b:49.0 occ:1.00 FE H:HEM201 0.0 49.0 1.0 ND H:HEM201 1.9 47.7 1.0 NA H:HEM201 2.0 49.6 1.0 NC H:HEM201 2.1 44.3 1.0 NB H:HEM201 2.1 45.5 1.0 C H:CMO202 2.2 48.1 1.0 NE2 H:HIS92 2.2 58.3 1.0 C4D H:HEM201 2.9 49.4 1.0 C1D H:HEM201 2.9 49.1 1.0 C1A H:HEM201 3.0 48.2 1.0 O H:CMO202 3.0 50.4 1.0 C4C H:HEM201 3.0 45.0 1.0 C4A H:HEM201 3.1 49.6 1.0 C4B H:HEM201 3.1 46.0 1.0 C1B H:HEM201 3.1 47.3 1.0 C1C H:HEM201 3.1 43.8 1.0 CD2 H:HIS92 3.1 59.0 1.0 CE1 H:HIS92 3.2 58.2 1.0 CHA H:HEM201 3.3 48.2 1.0 CHD H:HEM201 3.3 47.3 1.0 CHB H:HEM201 3.5 47.2 1.0 CHC H:HEM201 3.5 43.5 1.0 C2D H:HEM201 4.1 49.0 1.0 C3D H:HEM201 4.2 50.9 1.0 C2A H:HEM201 4.2 50.7 1.0 C3A H:HEM201 4.2 51.1 1.0 C3C H:HEM201 4.3 44.1 1.0 C2C H:HEM201 4.3 44.0 1.0 CG H:HIS92 4.3 59.9 1.0 C2B H:HEM201 4.3 46.3 1.0 ND1 H:HIS92 4.3 60.8 1.0 C3B H:HEM201 4.4 46.8 1.0 NE2 H:HIS63 4.4 62.5 1.0 CG2 H:VAL67 4.6 56.7 1.0

Iron binding site 9 out of 12 in the The Crystal Structure of Recombinant Human Adult Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of The Crystal Structure of Recombinant Human Adult Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ I:Fe201 b:41.8 occ:1.00 FE I:HEM201 0.0 41.8 1.0 ND I:HEM201 1.9 45.9 1.0 NA I:HEM201 2.0 46.1 1.0 NE2 I:HIS87 2.1 40.4 1.0 NC I:HEM201 2.1 46.0 1.0 NB I:HEM201 2.1 46.1 1.0 C I:CMO202 2.2 44.0 1.0 C4D I:HEM201 2.9 44.2 1.0 C1D I:HEM201 2.9 43.9 1.0 C1A I:HEM201 3.0 45.8 1.0 C4C I:HEM201 3.0 45.4 1.0 CD2 I:HIS87 3.1 43.3 1.0 C4A I:HEM201 3.1 47.5 1.0 CE1 I:HIS87 3.1 41.2 1.0 C4B I:HEM201 3.1 45.6 1.0 C1B I:HEM201 3.1 46.2 1.0 O I:CMO202 3.1 53.4 1.0 C1C I:HEM201 3.1 43.7 1.0 CHA I:HEM201 3.4 44.2 1.0 CHD I:HEM201 3.4 44.4 1.0 CHB I:HEM201 3.5 46.7 1.0 CHC I:HEM201 3.5 45.5 1.0 NE2 I:HIS58 4.1 49.0 1.0 C3D I:HEM201 4.2 43.7 1.0 C2D I:HEM201 4.2 42.7 1.0 ND1 I:HIS87 4.2 40.8 1.0 CG I:HIS87 4.2 43.9 1.0 C2A I:HEM201 4.2 49.2 1.0 C3A I:HEM201 4.2 48.1 1.0 C3C I:HEM201 4.3 44.3 1.0 C2B I:HEM201 4.3 45.5 1.0 C2C I:HEM201 4.3 42.8 1.0 C3B I:HEM201 4.3 45.4 1.0 CE1 I:HIS58 4.6 46.7 1.0

Iron binding site 10 out of 12 in the The Crystal Structure of Recombinant Human Adult Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of The Crystal Structure of Recombinant Human Adult Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ J:Fe201 b:48.0 occ:1.00 FE J:HEM201 0.0 48.0 1.0 ND J:HEM201 1.9 48.4 1.0 NA J:HEM201 2.0 48.0 1.0 NC J:HEM201 2.1 48.1 1.0 NB J:HEM201 2.1 46.5 1.0 C J:CMO202 2.2 57.3 1.0 NE2 J:HIS92 2.2 52.1 1.0 O J:CMO202 2.6 63.0 1.0 C4D J:HEM201 2.9 49.9 1.0 C1D J:HEM201 2.9 50.0 1.0 C1A J:HEM201 3.0 49.4 1.0 C4A J:HEM201 3.0 48.2 1.0 C4C J:HEM201 3.1 48.9 1.0 CE1 J:HIS92 3.1 54.5 1.0 C1B J:HEM201 3.1 46.0 1.0 C4B J:HEM201 3.1 45.1 1.0 C1C J:HEM201 3.1 44.6 1.0 CD2 J:HIS92 3.3 53.4 1.0 CHA J:HEM201 3.3 49.8 1.0 CHD J:HEM201 3.4 48.7 1.0 CHB J:HEM201 3.5 47.3 1.0 CHC J:HEM201 3.5 44.9 1.0 C2D J:HEM201 4.2 50.2 1.0 C3D J:HEM201 4.2 51.5 1.0 C2A J:HEM201 4.2 53.2 1.0 C3A J:HEM201 4.2 49.6 1.0 ND1 J:HIS92 4.2 56.2 1.0 C3C J:HEM201 4.3 46.8 1.0 C2C J:HEM201 4.3 46.3 1.0 C2B J:HEM201 4.3 44.2 1.0 CG J:HIS92 4.3 55.2 1.0 C3B J:HEM201 4.3 44.8 1.0 NE2 J:HIS63 4.4 66.8 1.0 CG2 J:VAL67 4.7 57.8 1.0

R.Funaki, W.Okamoto, C.Endo, Y.Morita, K.Kihira, T.Komatsu. Genetically Engineered Haemoglobin Wrapped Covalently with Human Serum Albumins As An Artificial O2CARRIER. J Mater Chem B 2019.
ISSN: ESSN 2050-7518
PubMed: 31840728
DOI: 10.1039/C9TB02184A