Iron in PDB 1xxt: The T-to-T High Transitions in Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set)

The structure of The T-to-T High Transitions in Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set), PDB code: 1xxt was solved by J.S.Kavanaugh, P.H.Rogers, A.Arnone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.91
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	97.000, 99.300, 66.000, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 24.5

The binding sites of Iron atom in the The T-to-T High Transitions in Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set) (pdb code 1xxt). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the The T-to-T High Transitions in Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set), PDB code: 1xxt:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the The T-to-T High Transitions in Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The T-to-T High Transitions in Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:17.5 occ:1.00 FE A:HEM142 0.0 17.5 1.0 NA A:HEM142 2.0 15.8 1.0 NB A:HEM142 2.1 12.6 1.0 NC A:HEM142 2.1 15.5 1.0 ND A:HEM142 2.1 14.9 1.0 NE2 A:HIS87 2.2 13.2 1.0 CE1 A:HIS87 3.0 15.1 1.0 C1A A:HEM142 3.0 16.9 1.0 C4A A:HEM142 3.1 15.9 1.0 C1B A:HEM142 3.1 14.6 1.0 C4D A:HEM142 3.1 16.5 1.0 C1C A:HEM142 3.1 16.8 1.0 C4B A:HEM142 3.1 13.7 1.0 C4C A:HEM142 3.1 15.3 1.0 C1D A:HEM142 3.1 14.6 1.0 CD2 A:HIS87 3.3 9.0 1.0 CHA A:HEM142 3.4 18.4 1.0 CHB A:HEM142 3.4 13.8 1.0 CHC A:HEM142 3.5 14.5 1.0 CHD A:HEM142 3.5 12.1 1.0 O A:HOH219 3.5 19.9 1.0 ND1 A:HIS87 4.2 10.5 1.0 C2A A:HEM142 4.3 18.2 1.0 C3A A:HEM142 4.3 14.6 1.0 C3D A:HEM142 4.3 18.9 1.0 C2C A:HEM142 4.3 13.5 1.0 C2B A:HEM142 4.3 14.7 1.0 C3C A:HEM142 4.3 14.9 1.0 C3B A:HEM142 4.3 14.6 1.0 C2D A:HEM142 4.3 19.3 1.0 CG A:HIS87 4.4 18.1 1.0 NE2 A:HIS58 4.5 16.1 1.0 CD1 A:LEU91 4.5 14.4 1.0 CE1 A:HIS58 4.8 19.1 1.0

Iron binding site 2 out of 4 in the The T-to-T High Transitions in Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The T-to-T High Transitions in Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:13.1 occ:1.00 FE B:HEM147 0.0 13.1 1.0 ND B:HEM147 2.0 9.4 1.0 NB B:HEM147 2.0 6.0 1.0 NA B:HEM147 2.0 10.6 1.0 NC B:HEM147 2.1 9.8 1.0 NE2 B:HIS92 2.2 15.8 1.0 CE1 B:HIS92 3.0 11.5 1.0 C4B B:HEM147 3.0 11.7 1.0 C1D B:HEM147 3.1 12.2 1.0 C1A B:HEM147 3.1 9.3 1.0 C4D B:HEM147 3.1 12.8 1.0 C4A B:HEM147 3.1 8.3 1.0 C1B B:HEM147 3.1 8.7 1.0 C4C B:HEM147 3.1 7.4 1.0 C1C B:HEM147 3.1 4.8 1.0 CD2 B:HIS92 3.3 11.6 1.0 CHC B:HEM147 3.4 8.4 1.0 CHA B:HEM147 3.4 11.2 1.0 CHD B:HEM147 3.5 12.5 1.0 CHB B:HEM147 3.5 10.7 1.0 CG2 B:VAL67 4.2 5.8 1.0 ND1 B:HIS92 4.2 16.4 1.0 C3B B:HEM147 4.3 11.5 1.0 NE2 B:HIS63 4.3 22.2 1.0 C3D B:HEM147 4.3 12.1 1.0 C2B B:HEM147 4.3 9.6 1.0 C2D B:HEM147 4.3 13.5 1.0 C2A B:HEM147 4.3 9.2 1.0 C3A B:HEM147 4.3 9.1 1.0 C3C B:HEM147 4.3 8.3 1.0 C2C B:HEM147 4.3 5.0 1.0 CG B:HIS92 4.4 14.3 1.0 CD1 B:LEU96 4.9 7.1 1.0 CE1 B:HIS63 4.9 22.6 1.0

Iron binding site 3 out of 4 in the The T-to-T High Transitions in Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The T-to-T High Transitions in Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:16.7 occ:1.00 FE C:HEM142 0.0 16.7 1.0 NA C:HEM142 2.0 13.9 1.0 ND C:HEM142 2.0 16.1 1.0 NC C:HEM142 2.1 14.2 1.0 NB C:HEM142 2.1 15.4 1.0 NE2 C:HIS87 2.2 13.4 1.0 CE1 C:HIS87 2.9 15.8 1.0 C4D C:HEM142 3.1 14.0 1.0 C1A C:HEM142 3.1 15.3 1.0 C1B C:HEM142 3.1 12.1 1.0 C1D C:HEM142 3.1 11.5 1.0 C4A C:HEM142 3.1 14.2 1.0 C4C C:HEM142 3.1 12.7 1.0 C4B C:HEM142 3.1 14.2 1.0 C1C C:HEM142 3.1 14.0 1.0 CD2 C:HIS87 3.4 14.2 1.0 CHA C:HEM142 3.4 16.2 1.0 CHD C:HEM142 3.5 11.0 1.0 CHB C:HEM142 3.5 13.1 1.0 CHC C:HEM142 3.5 13.5 1.0 O C:HOH256 3.6 18.7 1.0 ND1 C:HIS87 4.1 16.3 1.0 C3D C:HEM142 4.3 14.2 1.0 C2A C:HEM142 4.3 17.3 1.0 C2D C:HEM142 4.3 14.2 1.0 C2B C:HEM142 4.3 14.1 1.0 C3A C:HEM142 4.3 17.6 1.0 C3B C:HEM142 4.3 16.2 1.0 C3C C:HEM142 4.3 12.2 1.0 C2C C:HEM142 4.3 13.9 1.0 CG C:HIS87 4.4 11.3 1.0 CD1 C:LEU91 4.5 13.0 1.0 CE1 C:HIS58 4.7 14.3 1.0 NE2 C:HIS58 4.8 18.6 1.0

Iron binding site 4 out of 4 in the The T-to-T High Transitions in Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The T-to-T High Transitions in Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:20.8 occ:1.00 FE D:HEM147 0.0 20.8 1.0 NB D:HEM147 2.0 17.6 1.0 ND D:HEM147 2.0 18.4 1.0 NA D:HEM147 2.1 25.7 1.0 NC D:HEM147 2.1 17.0 1.0 NE2 D:HIS92 2.2 18.8 1.0 CE1 D:HIS92 3.0 23.0 1.0 C1B D:HEM147 3.1 19.2 1.0 C4D D:HEM147 3.1 21.9 1.0 C1D D:HEM147 3.1 20.2 1.0 C4A D:HEM147 3.1 22.7 1.0 C4B D:HEM147 3.1 19.8 1.0 C1C D:HEM147 3.1 16.2 1.0 C4C D:HEM147 3.1 16.6 1.0 C1A D:HEM147 3.1 23.1 1.0 CD2 D:HIS92 3.3 19.4 1.0 CHB D:HEM147 3.4 23.1 1.0 CHA D:HEM147 3.4 22.5 1.0 CHC D:HEM147 3.5 18.1 1.0 CHD D:HEM147 3.5 18.6 1.0 CG2 D:VAL67 4.1 16.1 1.0 ND1 D:HIS92 4.2 17.4 1.0 C3D D:HEM147 4.3 21.5 1.0 C2B D:HEM147 4.3 17.6 1.0 C3B D:HEM147 4.3 17.7 1.0 C2D D:HEM147 4.3 19.1 1.0 NE2 D:HIS63 4.3 23.1 1.0 C3A D:HEM147 4.3 23.0 1.0 C2A D:HEM147 4.3 24.4 1.0 C2C D:HEM147 4.3 15.1 1.0 C3C D:HEM147 4.3 16.7 1.0 CG D:HIS92 4.4 11.8 1.0 CE1 D:HIS63 4.6 28.1 1.0 CD1 D:LEU96 4.8 17.1 1.0

J.S.Kavanaugh, P.H.Rogers, A.Arnone. Crystallographic Evidence For A New Ensemble of Ligand-Induced Allosteric Transitions in Hemoglobin: the T-to-T(High) Quaternary Transitions. Biochemistry V. 44 6101 2005.
ISSN: ISSN 0006-2960
PubMed: 15835899
DOI: 10.1021/BI047813A