Iron in PDB 1y5k: T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAD99A Deoxy Low-Salt (10 Test Sets)

The structure of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAD99A Deoxy Low-Salt (10 Test Sets), PDB code: 1y5k 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 / 2.20
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	97.460, 99.880, 66.000, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 22.7

The binding sites of Iron atom in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAD99A Deoxy Low-Salt (10 Test Sets) (pdb code 1y5k). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAD99A Deoxy Low-Salt (10 Test Sets), PDB code: 1y5k:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAD99A Deoxy Low-Salt (10 Test Sets)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAD99A Deoxy Low-Salt (10 Test Sets) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:24.9 occ:1.00 FE A:HEM142 0.0 24.9 1.0 NC A:HEM142 2.0 21.8 1.0 NB A:HEM142 2.0 22.8 1.0 ND A:HEM142 2.1 24.4 1.0 NA A:HEM142 2.1 23.6 1.0 NE2 A:HIS87 2.2 22.2 1.0 C1C A:HEM142 3.0 22.0 1.0 C4C A:HEM142 3.0 22.7 1.0 CE1 A:HIS87 3.0 21.9 1.0 C1B A:HEM142 3.0 20.3 1.0 C1A A:HEM142 3.1 25.5 1.0 C4B A:HEM142 3.1 23.4 1.0 C4D A:HEM142 3.1 26.7 1.0 C4A A:HEM142 3.1 19.7 1.0 C1D A:HEM142 3.1 25.2 1.0 CD2 A:HIS87 3.3 21.4 1.0 O A:HOH219 3.3 28.8 1.0 CHC A:HEM142 3.4 23.7 1.0 CHA A:HEM142 3.4 25.5 1.0 CHB A:HEM142 3.4 21.3 1.0 CHD A:HEM142 3.4 24.9 1.0 C2C A:HEM142 4.2 23.4 1.0 C3C A:HEM142 4.2 24.1 1.0 ND1 A:HIS87 4.2 18.2 1.0 C2B A:HEM142 4.2 22.0 1.0 C3B A:HEM142 4.3 21.3 1.0 C2A A:HEM142 4.3 26.3 1.0 C3A A:HEM142 4.3 21.0 1.0 C3D A:HEM142 4.3 28.3 1.0 C2D A:HEM142 4.4 24.4 1.0 CG A:HIS87 4.4 21.2 1.0 CE1 A:HIS58 4.6 33.2 1.0 NE2 A:HIS58 4.7 35.1 1.0 CD1 A:LEU91 4.8 32.4 1.0

Iron binding site 2 out of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAD99A Deoxy Low-Salt (10 Test Sets)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAD99A Deoxy Low-Salt (10 Test Sets) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:19.7 occ:1.00 FE B:HEM147 0.0 19.7 1.0 NA B:HEM147 2.1 19.8 1.0 NB B:HEM147 2.1 16.8 1.0 ND B:HEM147 2.1 19.6 1.0 NE2 B:HIS92 2.1 20.7 1.0 NC B:HEM147 2.2 18.4 1.0 CE1 B:HIS92 2.9 22.8 1.0 C4A B:HEM147 3.0 16.0 1.0 C1B B:HEM147 3.1 19.6 1.0 C1A B:HEM147 3.1 17.5 1.0 C4D B:HEM147 3.1 22.1 1.0 C4B B:HEM147 3.1 20.0 1.0 C1D B:HEM147 3.1 23.3 1.0 C1C B:HEM147 3.2 15.2 1.0 C4C B:HEM147 3.2 17.0 1.0 CD2 B:HIS92 3.3 21.8 1.0 CHB B:HEM147 3.4 17.6 1.0 CHA B:HEM147 3.4 21.1 1.0 CHC B:HEM147 3.5 19.4 1.0 CHD B:HEM147 3.5 22.2 1.0 ND1 B:HIS92 4.1 20.6 1.0 CG2 B:VAL67 4.2 28.0 1.0 C3A B:HEM147 4.2 17.2 1.0 C3B B:HEM147 4.3 22.4 1.0 C2A B:HEM147 4.3 15.5 1.0 C2B B:HEM147 4.3 20.8 1.0 CG B:HIS92 4.3 21.3 1.0 C3D B:HEM147 4.3 24.7 1.0 C2D B:HEM147 4.3 22.5 1.0 C2C B:HEM147 4.4 15.0 1.0 NE2 B:HIS63 4.4 31.5 1.0 C3C B:HEM147 4.4 16.0 1.0 CE1 B:HIS63 4.8 29.7 1.0

Iron binding site 3 out of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAD99A Deoxy Low-Salt (10 Test Sets)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAD99A Deoxy Low-Salt (10 Test Sets) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:22.4 occ:1.00 FE C:HEM142 0.0 22.4 1.0 NA C:HEM142 2.0 24.4 1.0 ND C:HEM142 2.1 22.3 1.0 NB C:HEM142 2.1 24.2 1.0 NC C:HEM142 2.1 19.4 1.0 NE2 C:HIS87 2.2 20.0 1.0 CE1 C:HIS87 2.9 19.2 1.0 C1A C:HEM142 3.0 24.9 1.0 C4D C:HEM142 3.0 24.6 1.0 C1C C:HEM142 3.0 22.5 1.0 C4B C:HEM142 3.1 24.4 1.0 C4A C:HEM142 3.1 22.9 1.0 C1B C:HEM142 3.1 23.1 1.0 C4C C:HEM142 3.2 20.2 1.0 C1D C:HEM142 3.2 23.1 1.0 CHA C:HEM142 3.3 23.4 1.0 CD2 C:HIS87 3.3 19.3 1.0 O C:HOH256 3.4 30.0 1.0 CHC C:HEM142 3.4 20.9 1.0 CHB C:HEM142 3.5 23.0 1.0 CHD C:HEM142 3.6 22.8 1.0 ND1 C:HIS87 4.2 21.5 1.0 C2A C:HEM142 4.3 25.4 1.0 C2B C:HEM142 4.3 25.8 1.0 C3B C:HEM142 4.3 28.1 1.0 C3D C:HEM142 4.3 24.6 1.0 C3A C:HEM142 4.3 25.8 1.0 C2C C:HEM142 4.3 23.0 1.0 C3C C:HEM142 4.3 22.5 1.0 C2D C:HEM142 4.4 25.5 1.0 CG C:HIS87 4.4 21.9 1.0 CD1 C:LEU91 4.7 26.4 1.0 NE2 C:HIS58 4.8 29.9 1.0 CE1 C:HIS58 4.8 28.7 1.0

Iron binding site 4 out of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAD99A Deoxy Low-Salt (10 Test Sets)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAD99A Deoxy Low-Salt (10 Test Sets) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:30.2 occ:1.00 FE D:HEM147 0.0 30.2 1.0 ND D:HEM147 1.9 31.8 1.0 NB D:HEM147 2.0 32.8 1.0 NC D:HEM147 2.1 31.4 1.0 NA D:HEM147 2.1 33.3 1.0 NE2 D:HIS92 2.3 31.9 1.0 C1D D:HEM147 2.9 32.7 1.0 C1B D:HEM147 2.9 34.4 1.0 C4A D:HEM147 3.0 35.3 1.0 C4D D:HEM147 3.0 34.5 1.0 C4C D:HEM147 3.1 29.3 1.0 C1C D:HEM147 3.1 28.8 1.0 C4B D:HEM147 3.1 32.6 1.0 CE1 D:HIS92 3.1 31.2 1.0 C1A D:HEM147 3.2 33.0 1.0 CHB D:HEM147 3.3 35.0 1.0 CHD D:HEM147 3.3 28.7 1.0 CD2 D:HIS92 3.4 31.2 1.0 CHC D:HEM147 3.5 30.8 1.0 CHA D:HEM147 3.5 35.0 1.0 CG2 D:VAL67 3.8 35.3 1.0 C2D D:HEM147 4.1 34.3 1.0 C2B D:HEM147 4.2 34.7 1.0 C3D D:HEM147 4.2 35.6 1.0 NE2 D:HIS63 4.3 38.5 1.0 C2C D:HEM147 4.3 25.9 1.0 C3C D:HEM147 4.3 24.1 1.0 C3B D:HEM147 4.3 31.9 1.0 C3A D:HEM147 4.3 37.0 1.0 ND1 D:HIS92 4.3 28.2 1.0 C2A D:HEM147 4.4 37.6 1.0 CE1 D:HIS63 4.4 39.9 1.0 CG D:HIS92 4.5 29.1 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