Iron in PDB 1lfl: Deoxy Hemoglobin (90% Relative Humidity)

The structure of Deoxy Hemoglobin (90% Relative Humidity), PDB code: 1lfl was solved by B.K.Biswal, M.Vijayan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	89.300, 82.900, 76.300, 90.00, 99.30, 90.00
R / Rfree (%)	19 / 26.3

The binding sites of Iron atom in the Deoxy Hemoglobin (90% Relative Humidity) (pdb code 1lfl). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Deoxy Hemoglobin (90% Relative Humidity), PDB code: 1lfl:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in the Deoxy Hemoglobin (90% Relative Humidity)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Deoxy Hemoglobin (90% Relative Humidity) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:84.7 occ:1.00 FE A:HEM142 0.0 84.7 1.0 ND A:HEM142 2.0 70.8 1.0 NC A:HEM142 2.0 69.7 1.0 NA A:HEM142 2.0 73.3 1.0 NB A:HEM142 2.0 72.3 1.0 NE2 A:HIS87 2.0 28.6 1.0 CD2 A:HIS87 3.0 28.6 1.0 C4D A:HEM142 3.0 69.3 1.0 C1D A:HEM142 3.0 68.8 1.0 C4C A:HEM142 3.0 67.1 1.0 C1C A:HEM142 3.0 66.8 1.0 C4A A:HEM142 3.0 72.1 1.0 C1A A:HEM142 3.0 72.1 1.0 C4B A:HEM142 3.1 69.7 1.0 C1B A:HEM142 3.1 71.3 1.0 CE1 A:HIS87 3.1 29.7 1.0 CHD A:HEM142 3.4 66.8 1.0 CHA A:HEM142 3.4 69.5 1.0 CHC A:HEM142 3.4 66.8 1.0 CHB A:HEM142 3.4 71.5 1.0 ND1 A:HIS87 4.2 31.2 1.0 CG A:HIS87 4.2 30.8 1.0 C3D A:HEM142 4.2 67.4 1.0 C2D A:HEM142 4.3 67.0 1.0 C3A A:HEM142 4.3 70.9 1.0 C2C A:HEM142 4.3 63.5 1.0 C2A A:HEM142 4.3 71.5 1.0 C3C A:HEM142 4.3 63.5 1.0 C2B A:HEM142 4.3 68.1 1.0 C3B A:HEM142 4.3 68.2 1.0 CE1 A:HIS58 4.3 26.0 1.0 NE2 A:HIS58 4.3 28.6 1.0 CD1 A:LEU91 4.8 31.9 1.0 CG2 A:VAL62 4.9 13.2 1.0

Iron binding site 2 out of 8 in the Deoxy Hemoglobin (90% Relative Humidity)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Deoxy Hemoglobin (90% Relative Humidity) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:67.8 occ:1.00 FE B:HEM147 0.0 67.8 1.0 NA B:HEM147 2.0 51.1 1.0 ND B:HEM147 2.0 50.1 1.0 NB B:HEM147 2.0 47.6 1.0 NC B:HEM147 2.0 48.0 1.0 NE2 B:HIS92 2.5 28.3 1.0 C1A B:HEM147 3.0 50.2 1.0 C4D B:HEM147 3.0 49.1 1.0 C4A B:HEM147 3.0 48.5 1.0 C1D B:HEM147 3.0 48.3 1.0 C1B B:HEM147 3.0 45.3 1.0 C4B B:HEM147 3.0 44.8 1.0 C4C B:HEM147 3.0 45.5 1.0 C1C B:HEM147 3.1 43.8 1.0 CD2 B:HIS92 3.3 27.6 1.0 CE1 B:HIS92 3.4 27.7 1.0 CHA B:HEM147 3.4 48.0 1.0 CHD B:HEM147 3.4 45.1 1.0 CHB B:HEM147 3.4 45.8 1.0 CHC B:HEM147 3.4 42.2 1.0 C2A B:HEM147 4.2 48.0 1.0 C3A B:HEM147 4.3 46.4 1.0 C2D B:HEM147 4.3 45.8 1.0 C3B B:HEM147 4.3 42.0 1.0 C2B B:HEM147 4.3 41.7 1.0 C3D B:HEM147 4.3 47.0 1.0 C2C B:HEM147 4.3 40.7 1.0 CE1 B:HIS63 4.3 31.5 1.0 C3C B:HEM147 4.3 41.5 1.0 NE2 B:HIS63 4.3 32.3 1.0 CG B:HIS92 4.4 28.7 1.0 ND1 B:HIS92 4.4 29.1 1.0 CG2 B:VAL67 4.8 12.3 1.0

Iron binding site 3 out of 8 in the Deoxy Hemoglobin (90% Relative Humidity)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Deoxy Hemoglobin (90% Relative Humidity) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:73.5 occ:1.00 FE C:HEM142 0.0 73.5 1.0 NA C:HEM142 2.0 58.7 1.0 ND C:HEM142 2.0 58.9 1.0 NB C:HEM142 2.0 56.2 1.0 NC C:HEM142 2.0 56.3 1.0 NE2 C:HIS87 2.1 19.9 1.0 CE1 C:HIS87 3.0 21.7 1.0 C1A C:HEM142 3.0 57.4 1.0 C4D C:HEM142 3.0 56.3 1.0 C4A C:HEM142 3.0 56.4 1.0 C1D C:HEM142 3.0 57.0 1.0 C4B C:HEM142 3.0 53.3 1.0 C1C C:HEM142 3.0 53.2 1.0 C1B C:HEM142 3.0 53.6 1.0 C4C C:HEM142 3.1 53.7 1.0 CD2 C:HIS87 3.2 22.6 1.0 CHA C:HEM142 3.4 55.5 1.0 CHC C:HEM142 3.4 52.7 1.0 CHD C:HEM142 3.4 54.3 1.0 CHB C:HEM142 3.4 54.3 1.0 ND1 C:HIS87 4.2 24.9 1.0 C2A C:HEM142 4.2 55.5 1.0 C3A C:HEM142 4.2 54.6 1.0 C2D C:HEM142 4.3 54.5 1.0 C3D C:HEM142 4.3 53.5 1.0 C3B C:HEM142 4.3 49.2 1.0 C2B C:HEM142 4.3 49.4 1.0 C2C C:HEM142 4.3 49.8 1.0 C3C C:HEM142 4.3 49.6 1.0 CG C:HIS87 4.3 24.2 1.0 CE1 C:HIS58 4.5 15.2 1.0 NE2 C:HIS58 4.6 16.1 1.0 CD1 C:LEU91 4.8 15.7 1.0

Iron binding site 4 out of 8 in the Deoxy Hemoglobin (90% Relative Humidity)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Deoxy Hemoglobin (90% Relative Humidity) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:91.4 occ:1.00 FE D:HEM147 0.0 91.4 1.0 ND D:HEM147 1.9 81.1 1.0 NB D:HEM147 1.9 80.8 1.0 NA D:HEM147 2.0 81.8 1.0 NC D:HEM147 2.0 81.4 1.0 NE2 D:HIS92 2.2 29.9 1.0 C1B D:HEM147 3.0 78.9 1.0 C4D D:HEM147 3.0 79.0 1.0 C1D D:HEM147 3.0 79.3 1.0 C4B D:HEM147 3.0 80.2 1.0 C4A D:HEM147 3.0 80.7 1.0 C1C D:HEM147 3.0 80.5 1.0 C1A D:HEM147 3.0 80.8 1.0 C4C D:HEM147 3.1 80.1 1.0 CE1 D:HIS92 3.2 31.4 1.0 CD2 D:HIS92 3.2 29.1 1.0 CHB D:HEM147 3.4 79.4 1.0 CHC D:HEM147 3.4 79.7 1.0 CHA D:HEM147 3.4 78.2 1.0 CHD D:HEM147 3.4 78.5 1.0 NE2 D:HIS63 3.7 57.3 1.0 CE1 D:HIS63 4.0 56.8 1.0 C3D D:HEM147 4.2 77.0 1.0 C2B D:HEM147 4.2 77.3 1.0 C2D D:HEM147 4.2 77.0 1.0 C3B D:HEM147 4.2 78.6 1.0 C3A D:HEM147 4.3 79.2 1.0 C2C D:HEM147 4.3 79.2 1.0 C2A D:HEM147 4.3 80.5 1.0 C3C D:HEM147 4.3 79.0 1.0 ND1 D:HIS92 4.3 32.2 1.0 CG D:HIS92 4.4 32.1 1.0 CG2 D:VAL67 4.8 46.6 1.0 CD2 D:HIS63 4.9 56.5 1.0

Iron binding site 5 out of 8 in the Deoxy Hemoglobin (90% Relative Humidity)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Deoxy Hemoglobin (90% Relative Humidity) within 5.0Å range: probe atom residue distance (Å) B Occ P:Fe142 b:96.6 occ:1.00 FE P:HEM142 0.0 96.6 1.0 NA P:HEM142 2.0 90.4 1.0 ND P:HEM142 2.0 88.5 1.0 NC P:HEM142 2.0 88.2 1.0 NB P:HEM142 2.0 89.8 1.0 NE2 P:HIS87 2.2 23.5 1.0 C1A P:HEM142 3.0 89.3 1.0 C4A P:HEM142 3.0 89.5 1.0 C1C P:HEM142 3.0 87.0 1.0 C4D P:HEM142 3.0 87.3 1.0 C1D P:HEM142 3.0 86.5 1.0 C4C P:HEM142 3.0 86.0 1.0 C1B P:HEM142 3.1 88.9 1.0 C4B P:HEM142 3.1 88.3 1.0 CD2 P:HIS87 3.1 27.9 1.0 CE1 P:HIS87 3.2 24.3 1.0 CHD P:HEM142 3.4 85.7 1.0 CHC P:HEM142 3.4 87.1 1.0 CHA P:HEM142 3.4 87.4 1.0 CHB P:HEM142 3.4 88.9 1.0 C2A P:HEM142 4.2 88.2 1.0 ND1 P:HIS87 4.2 29.4 1.0 C3A P:HEM142 4.3 88.4 1.0 CE1 P:HIS58 4.3 30.7 1.0 CG P:HIS87 4.3 31.1 1.0 C2C P:HEM142 4.3 84.9 1.0 NE2 P:HIS58 4.3 31.5 1.0 C3D P:HEM142 4.3 85.6 1.0 C3C P:HEM142 4.3 83.6 1.0 C2D P:HEM142 4.3 84.8 1.0 C2B P:HEM142 4.3 87.3 1.0 C3B P:HEM142 4.3 87.0 1.0

Iron binding site 6 out of 8 in the Deoxy Hemoglobin (90% Relative Humidity)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Deoxy Hemoglobin (90% Relative Humidity) within 5.0Å range: probe atom residue distance (Å) B Occ Q:Fe147 b:72.8 occ:1.00 FE Q:HEM147 0.0 72.8 1.0 NA Q:HEM147 1.9 59.3 1.0 ND Q:HEM147 1.9 57.9 1.0 NB Q:HEM147 2.0 55.1 1.0 NC Q:HEM147 2.0 55.3 1.0 NE2 Q:HIS92 2.3 12.0 1.0 C1D Q:HEM147 3.0 55.5 1.0 C1A Q:HEM147 3.0 58.4 1.0 C4D Q:HEM147 3.0 56.8 1.0 C4A Q:HEM147 3.0 57.3 1.0 C1B Q:HEM147 3.0 53.3 1.0 C4C Q:HEM147 3.0 52.3 1.0 C4B Q:HEM147 3.0 52.8 1.0 C1C Q:HEM147 3.1 52.3 1.0 CD2 Q:HIS92 3.2 12.3 1.0 CE1 Q:HIS92 3.3 13.6 1.0 CHD Q:HEM147 3.4 52.4 1.0 CHA Q:HEM147 3.4 55.6 1.0 CHB Q:HEM147 3.4 54.1 1.0 CHC Q:HEM147 3.4 51.5 1.0 C3D Q:HEM147 4.2 55.4 1.0 C2A Q:HEM147 4.2 58.2 1.0 C2D Q:HEM147 4.2 53.7 1.0 C3A Q:HEM147 4.2 56.2 1.0 C2B Q:HEM147 4.3 50.0 1.0 C3B Q:HEM147 4.3 50.9 1.0 C3C Q:HEM147 4.3 48.2 1.0 C2C Q:HEM147 4.3 48.1 1.0 NE2 Q:HIS63 4.3 33.1 1.0 CG Q:HIS92 4.4 13.9 1.0 ND1 Q:HIS92 4.4 15.2 1.0 CE1 Q:HIS63 4.7 30.5 1.0

Iron binding site 7 out of 8 in the Deoxy Hemoglobin (90% Relative Humidity)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Deoxy Hemoglobin (90% Relative Humidity) within 5.0Å range: probe atom residue distance (Å) B Occ R:Fe142 b:93.2 occ:1.00 FE R:HEM142 0.0 93.2 1.0 ND R:HEM142 1.9 87.5 1.0 NC R:HEM142 2.0 83.5 1.0 NA R:HEM142 2.0 88.6 1.0 NB R:HEM142 2.0 84.9 1.0 NE2 R:HIS87 2.2 36.4 1.0 C1D R:HEM142 3.0 85.7 1.0 C4D R:HEM142 3.0 88.0 1.0 C4C R:HEM142 3.0 81.6 1.0 C1C R:HEM142 3.0 81.1 1.0 C1A R:HEM142 3.0 89.1 1.0 C4B R:HEM142 3.1 82.9 1.0 C4A R:HEM142 3.1 87.4 1.0 C1B R:HEM142 3.1 84.0 1.0 CE1 R:HIS87 3.2 36.5 1.0 CD2 R:HIS87 3.2 36.1 1.0 CHD R:HEM142 3.4 82.6 1.0 CHA R:HEM142 3.4 88.4 1.0 CHC R:HEM142 3.4 81.6 1.0 CHB R:HEM142 3.5 85.1 1.0 CE1 R:HIS58 3.7 51.9 1.0 NE2 R:HIS58 3.9 51.7 1.0 C2D R:HEM142 4.2 85.6 1.0 C3D R:HEM142 4.2 87.0 1.0 C2C R:HEM142 4.3 79.0 1.0 C3C R:HEM142 4.3 78.8 1.0 C2A R:HEM142 4.3 89.0 1.0 C3A R:HEM142 4.3 87.4 1.0 C3B R:HEM142 4.3 81.6 1.0 C2B R:HEM142 4.3 81.7 1.0 ND1 R:HIS87 4.3 38.5 1.0 CG R:HIS87 4.4 37.6 1.0 CD1 R:LEU91 5.0 46.2 1.0

Iron binding site 8 out of 8 in the Deoxy Hemoglobin (90% Relative Humidity)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Deoxy Hemoglobin (90% Relative Humidity) within 5.0Å range: probe atom residue distance (Å) B Occ S:Fe147 b:76.4 occ:1.00 FE S:HEM147 0.0 76.4 1.0 ND S:HEM147 1.9 60.7 1.0 NA S:HEM147 2.0 61.9 1.0 NB S:HEM147 2.0 59.9 1.0 NC S:HEM147 2.0 60.3 1.0 NE2 S:HIS92 2.3 51.6 1.0 C4D S:HEM147 3.0 59.4 1.0 C1D S:HEM147 3.0 58.6 1.0 C1A S:HEM147 3.0 61.8 1.0 C4A S:HEM147 3.0 60.0 1.0 C4C S:HEM147 3.0 57.9 1.0 C1B S:HEM147 3.0 57.6 1.0 C1C S:HEM147 3.0 58.0 1.0 C4B S:HEM147 3.0 57.9 1.0 CE1 S:HIS92 3.2 50.6 1.0 CD2 S:HIS92 3.3 50.6 1.0 CHA S:HEM147 3.4 59.5 1.0 CHD S:HEM147 3.4 57.8 1.0 CHB S:HEM147 3.4 57.8 1.0 CHC S:HEM147 3.4 57.2 1.0 C3D S:HEM147 4.2 56.3 1.0 C2D S:HEM147 4.2 55.7 1.0 C2A S:HEM147 4.2 61.0 1.0 C3A S:HEM147 4.2 59.1 1.0 C2C S:HEM147 4.3 55.1 1.0 C2B S:HEM147 4.3 54.4 1.0 C3C S:HEM147 4.3 54.7 1.0 C3B S:HEM147 4.3 54.6 1.0 ND1 S:HIS92 4.3 52.0 1.0 CG S:HIS92 4.4 51.2 1.0 NE2 S:HIS63 4.4 29.4 1.0 CG2 S:VAL67 4.6 10.8 1.0 CE1 S:HIS63 4.9 29.9 1.0

B.K.Biswal, M.Vijayan. Structures of Human Oxy- and Deoxyhaemoglobin at Different Levels of Humidity: Variability in the T State. Acta Crystallogr.,Sect.D V. 58 1155 2002.
ISSN: ISSN 0907-4449
PubMed: 12077435
DOI: 10.1107/S0907444902007138