Iron in PDB 1thb: Refinement of A Partially Oxygenated T State Haemoglobin at 1.5 Angstroms Resolution

The structure of Refinement of A Partially Oxygenated T State Haemoglobin at 1.5 Angstroms Resolution, PDB code: 1thb was solved by D.A.Waller, R.C.Liddington, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	95.800, 97.800, 65.500, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Iron atom in the Refinement of A Partially Oxygenated T State Haemoglobin at 1.5 Angstroms Resolution (pdb code 1thb). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Refinement of A Partially Oxygenated T State Haemoglobin at 1.5 Angstroms Resolution, PDB code: 1thb:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Refinement of A Partially Oxygenated T State Haemoglobin at 1.5 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Refinement of A Partially Oxygenated T State Haemoglobin at 1.5 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:22.7 occ:1.00 FE A:HEM142 0.0 22.7 1.0 O1 A:OXY143 2.0 25.2 0.4 NA A:HEM142 2.0 19.5 1.0 NB A:HEM142 2.1 17.4 1.0 ND A:HEM142 2.1 22.5 1.0 NC A:HEM142 2.1 19.8 1.0 NE2 A:HIS87 2.3 21.4 1.0 C1A A:HEM142 3.0 23.9 1.0 C4A A:HEM142 3.1 23.4 1.0 C1B A:HEM142 3.1 25.2 1.0 C4D A:HEM142 3.1 25.1 1.0 C4B A:HEM142 3.1 20.1 1.0 O2 A:OXY143 3.1 36.0 1.0 CE1 A:HIS87 3.1 19.7 1.0 C4C A:HEM142 3.1 26.7 1.0 C1C A:HEM142 3.1 18.8 1.0 C1D A:HEM142 3.2 25.2 1.0 CD2 A:HIS87 3.4 18.4 1.0 CHA A:HEM142 3.4 19.1 1.0 CHB A:HEM142 3.5 19.1 1.0 CHD A:HEM142 3.5 21.3 1.0 CHC A:HEM142 3.5 18.9 1.0 C2A A:HEM142 4.2 25.0 1.0 C3A A:HEM142 4.3 24.5 1.0 C3D A:HEM142 4.3 43.5 1.0 NE2 A:HIS58 4.3 22.0 1.0 ND1 A:HIS87 4.3 21.6 1.0 C3B A:HEM142 4.3 27.3 1.0 C2B A:HEM142 4.3 26.2 1.0 C3C A:HEM142 4.4 25.4 1.0 CD1 A:LEU91 4.4 26.9 1.0 C2C A:HEM142 4.4 17.2 1.0 C2D A:HEM142 4.4 41.8 1.0 CG A:HIS87 4.4 24.1 1.0 CE1 A:HIS58 4.5 24.7 1.0

Iron binding site 2 out of 4 in the Refinement of A Partially Oxygenated T State Haemoglobin at 1.5 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Refinement of A Partially Oxygenated T State Haemoglobin at 1.5 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:16.6 occ:1.00 FE B:HEM147 0.0 16.6 1.0 ND B:HEM147 2.0 14.9 1.0 NB B:HEM147 2.0 14.3 1.0 NC B:HEM147 2.1 13.2 1.0 NA B:HEM147 2.1 13.6 1.0 NE2 B:HIS92 2.3 15.5 1.0 C4D B:HEM147 3.0 16.6 1.0 C1D B:HEM147 3.0 16.2 1.0 CE1 B:HIS92 3.0 17.9 1.0 C1C B:HEM147 3.1 13.7 1.0 C1A B:HEM147 3.1 18.8 1.0 C4C B:HEM147 3.1 12.0 1.0 C1B B:HEM147 3.1 14.8 1.0 C4B B:HEM147 3.1 12.3 1.0 C4A B:HEM147 3.1 13.6 1.0 CD2 B:HIS92 3.3 13.2 1.0 CHC B:HEM147 3.4 13.4 1.0 CHA B:HEM147 3.4 16.6 1.0 CHB B:HEM147 3.5 16.9 1.0 CHD B:HEM147 3.5 13.3 1.0 CG2 B:VAL67 3.9 16.6 1.0 NE2 B:HIS63 4.0 23.2 1.0 ND1 B:HIS92 4.2 18.1 1.0 C3D B:HEM147 4.3 18.6 1.0 C2D B:HEM147 4.3 17.4 1.0 C2B B:HEM147 4.3 19.0 1.0 C3C B:HEM147 4.3 13.1 1.0 C2A B:HEM147 4.3 16.7 1.0 C3B B:HEM147 4.3 19.0 1.0 CG B:HIS92 4.3 20.5 1.0 C3A B:HEM147 4.3 17.8 1.0 C2C B:HEM147 4.4 13.5 1.0 CE1 B:HIS63 4.6 32.1 1.0 CD1 B:LEU96 4.8 16.6 1.0

Iron binding site 3 out of 4 in the Refinement of A Partially Oxygenated T State Haemoglobin at 1.5 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Refinement of A Partially Oxygenated T State Haemoglobin at 1.5 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:22.7 occ:1.00 FE C:HEM142 0.0 22.7 1.0 NA C:HEM142 2.0 20.0 1.0 O1 C:OXY143 2.1 21.6 0.4 ND C:HEM142 2.1 19.8 1.0 NB C:HEM142 2.1 22.9 1.0 NC C:HEM142 2.1 17.7 1.0 NE2 C:HIS87 2.3 20.4 1.0 CE1 C:HIS87 3.0 25.9 1.0 C1A C:HEM142 3.0 19.1 1.0 C1B C:HEM142 3.0 18.3 1.0 C1D C:HEM142 3.1 20.4 1.0 C4D C:HEM142 3.1 20.7 1.0 C4C C:HEM142 3.1 15.1 1.0 C4B C:HEM142 3.1 22.1 1.0 C4A C:HEM142 3.1 24.8 1.0 C1C C:HEM142 3.1 20.6 1.0 O2 C:OXY143 3.2 32.4 1.0 CHA C:HEM142 3.4 22.3 1.0 CHD C:HEM142 3.4 15.5 1.0 CD2 C:HIS87 3.4 18.8 1.0 CHB C:HEM142 3.5 20.9 1.0 CHC C:HEM142 3.5 20.9 1.0 C2B C:HEM142 4.2 20.8 1.0 ND1 C:HIS87 4.3 22.4 1.0 C2A C:HEM142 4.3 25.1 1.0 C3D C:HEM142 4.3 20.4 1.0 C3B C:HEM142 4.3 22.5 1.0 C3C C:HEM142 4.3 17.5 1.0 C2D C:HEM142 4.3 19.3 1.0 C3A C:HEM142 4.3 41.2 1.0 C2C C:HEM142 4.3 20.7 1.0 CG C:HIS87 4.4 19.7 1.0 CD1 C:LEU91 4.5 28.1 1.0 NE2 C:HIS58 4.5 24.6 1.0 CE1 C:HIS58 4.7 30.8 1.0 CG2 C:VAL62 5.0 24.1 1.0

Iron binding site 4 out of 4 in the Refinement of A Partially Oxygenated T State Haemoglobin at 1.5 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Refinement of A Partially Oxygenated T State Haemoglobin at 1.5 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:23.5 occ:1.00 FE D:HEM147 0.0 23.5 1.0 ND D:HEM147 2.0 24.7 1.0 NB D:HEM147 2.0 22.8 1.0 NA D:HEM147 2.1 28.4 1.0 NC D:HEM147 2.1 25.6 1.0 NE2 D:HIS92 2.2 24.4 1.0 C1D D:HEM147 3.0 30.5 1.0 C4D D:HEM147 3.0 32.8 1.0 C1A D:HEM147 3.0 24.7 1.0 C1B D:HEM147 3.1 32.2 1.0 C4C D:HEM147 3.1 28.4 1.0 C4A D:HEM147 3.1 31.7 1.0 C4B D:HEM147 3.1 24.7 1.0 CE1 D:HIS92 3.1 30.7 1.0 C1C D:HEM147 3.1 25.2 1.0 CD2 D:HIS92 3.2 18.3 1.0 CHA D:HEM147 3.4 20.2 1.0 CHD D:HEM147 3.4 34.0 1.0 CHC D:HEM147 3.5 26.6 1.0 CHB D:HEM147 3.6 28.3 1.0 NE2 D:HIS63 3.9 46.0 1.0 CE1 D:HIS63 4.0 70.2 1.0 CG2 D:VAL67 4.1 25.3 1.0 C3D D:HEM147 4.2 32.8 1.0 ND1 D:HIS92 4.2 25.8 1.0 C2A D:HEM147 4.2 27.6 1.0 C2D D:HEM147 4.2 27.0 1.0 C3A D:HEM147 4.3 30.4 1.0 C2B D:HEM147 4.3 27.9 1.0 C3B D:HEM147 4.3 26.0 1.0 C3C D:HEM147 4.3 28.6 1.0 C2C D:HEM147 4.3 24.3 1.0 CG D:HIS92 4.3 22.8 1.0 CD1 D:LEU96 4.8 19.7 1.0

D.A.Waller, R.C.Liddington. Refinement of A Partially Oxygenated T State Human Haemoglobin at 1.5 A Resolution. Acta Crystallogr.,Sect.B V. 46 409 1990.
ISSN: ISSN 0108-7681
PubMed: 2383372
DOI: 10.1107/S0108768190000313