Iron in PDB 1yie: T-to-Thigh Quaternary Transitions in Human Hemoglobin: BETAW37A Oxy (2.2MM Ihp, 13% Peg) (1 Test Set)

The structure of T-to-Thigh Quaternary Transitions in Human Hemoglobin: BETAW37A Oxy (2.2MM Ihp, 13% Peg) (1 Test Set), PDB code: 1yie 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 / 2.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	96.200, 99.000, 66.800, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 28.1

The binding sites of Iron atom in the T-to-Thigh Quaternary Transitions in Human Hemoglobin: BETAW37A Oxy (2.2MM Ihp, 13% Peg) (1 Test Set) (pdb code 1yie). 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-Thigh Quaternary Transitions in Human Hemoglobin: BETAW37A Oxy (2.2MM Ihp, 13% Peg) (1 Test Set), PDB code: 1yie:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the T-to-Thigh Quaternary Transitions in Human Hemoglobin: BETAW37A Oxy (2.2MM Ihp, 13% Peg) (1 Test Set)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of T-to-Thigh Quaternary Transitions in Human Hemoglobin: BETAW37A Oxy (2.2MM Ihp, 13% Peg) (1 Test Set) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:21.4 occ:1.00 FE A:HEM142 0.0 21.4 1.0 O1 A:OXY150 1.8 27.9 1.0 ND A:HEM142 2.0 21.4 1.0 NB A:HEM142 2.0 18.9 1.0 NC A:HEM142 2.0 22.1 1.0 NA A:HEM142 2.0 23.4 1.0 NE2 A:HIS87 2.1 16.2 1.0 O2 A:OXY150 2.5 34.7 1.0 CE1 A:HIS87 2.8 19.1 1.0 C4D A:HEM142 3.0 23.3 1.0 C1D A:HEM142 3.0 23.2 1.0 C4B A:HEM142 3.0 17.9 1.0 C1C A:HEM142 3.0 21.4 1.0 C4C A:HEM142 3.0 18.8 1.0 C1B A:HEM142 3.1 19.1 1.0 C1A A:HEM142 3.1 22.6 1.0 C4A A:HEM142 3.1 21.4 1.0 CD2 A:HIS87 3.2 23.5 1.0 CHA A:HEM142 3.4 23.6 1.0 CHC A:HEM142 3.4 18.6 1.0 CHD A:HEM142 3.4 19.9 1.0 CHB A:HEM142 3.4 19.0 1.0 ND1 A:HIS87 4.0 16.0 1.0 CG A:HIS87 4.2 11.9 1.0 C3D A:HEM142 4.3 23.2 1.0 C2D A:HEM142 4.3 23.6 1.0 C2A A:HEM142 4.3 23.9 1.0 C3B A:HEM142 4.3 16.4 1.0 C2C A:HEM142 4.3 19.7 1.0 C3C A:HEM142 4.3 21.2 1.0 C2B A:HEM142 4.3 18.9 1.0 C3A A:HEM142 4.3 21.4 1.0 NE2 A:HIS58 4.4 7.2 1.0 CD1 A:LEU91 4.8 23.6 1.0

Iron binding site 2 out of 4 in the T-to-Thigh Quaternary Transitions in Human Hemoglobin: BETAW37A Oxy (2.2MM Ihp, 13% Peg) (1 Test Set)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of T-to-Thigh Quaternary Transitions in Human Hemoglobin: BETAW37A Oxy (2.2MM Ihp, 13% Peg) (1 Test Set) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:14.7 occ:1.00 FE B:HEM147 0.0 14.7 1.0 O1 B:OXY150 1.8 39.5 1.0 NB B:HEM147 2.0 6.3 1.0 ND B:HEM147 2.0 13.9 1.0 NA B:HEM147 2.0 11.3 1.0 NC B:HEM147 2.0 13.2 1.0 NE2 B:HIS92 2.1 15.4 1.0 O2 B:OXY150 2.8 48.9 1.0 CE1 B:HIS92 3.0 9.9 1.0 C4D B:HEM147 3.0 16.6 1.0 C4B B:HEM147 3.0 10.1 1.0 C1A B:HEM147 3.0 7.0 1.0 C1B B:HEM147 3.1 11.3 1.0 C4A B:HEM147 3.1 8.6 1.0 C1D B:HEM147 3.1 13.3 1.0 C4C B:HEM147 3.1 13.4 1.0 C1C B:HEM147 3.1 12.3 1.0 CD2 B:HIS92 3.2 9.7 1.0 CHA B:HEM147 3.4 13.0 1.0 CHC B:HEM147 3.4 11.9 1.0 CHB B:HEM147 3.5 7.8 1.0 CHD B:HEM147 3.5 14.1 1.0 ND1 B:HIS92 4.1 16.9 1.0 C3D B:HEM147 4.2 16.9 1.0 C3B B:HEM147 4.3 10.8 1.0 C2A B:HEM147 4.3 10.1 1.0 C2D B:HEM147 4.3 11.8 1.0 C2B B:HEM147 4.3 8.2 1.0 C3A B:HEM147 4.3 9.7 1.0 CG B:HIS92 4.3 12.7 1.0 C2C B:HEM147 4.3 13.4 1.0 C3C B:HEM147 4.3 14.4 1.0 NE2 B:HIS63 4.4 19.4 1.0 CG2 B:VAL67 4.5 4.5 1.0 CD1 B:LEU96 4.9 3.6 1.0

Iron binding site 3 out of 4 in the T-to-Thigh Quaternary Transitions in Human Hemoglobin: BETAW37A Oxy (2.2MM Ihp, 13% Peg) (1 Test Set)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of T-to-Thigh Quaternary Transitions in Human Hemoglobin: BETAW37A Oxy (2.2MM Ihp, 13% Peg) (1 Test Set) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:22.0 occ:1.00 FE C:HEM142 0.0 22.0 1.0 O1 C:OXY150 1.8 32.1 1.0 NA C:HEM142 2.0 18.2 1.0 NB C:HEM142 2.0 18.8 1.0 ND C:HEM142 2.0 19.6 1.0 NC C:HEM142 2.0 21.0 1.0 NE2 C:HIS87 2.1 22.6 1.0 O2 C:OXY150 2.8 35.8 1.0 CE1 C:HIS87 2.9 16.5 1.0 C4A C:HEM142 3.0 18.7 1.0 C1D C:HEM142 3.0 23.3 1.0 C4B C:HEM142 3.0 19.4 1.0 C1B C:HEM142 3.0 17.3 1.0 C1A C:HEM142 3.0 21.7 1.0 C4C C:HEM142 3.1 18.8 1.0 C4D C:HEM142 3.1 19.6 1.0 C1C C:HEM142 3.1 20.9 1.0 CD2 C:HIS87 3.3 15.5 1.0 CHC C:HEM142 3.4 22.4 1.0 CHB C:HEM142 3.4 18.1 1.0 CHA C:HEM142 3.4 21.3 1.0 CHD C:HEM142 3.4 19.5 1.0 ND1 C:HIS87 4.1 7.7 1.0 C3A C:HEM142 4.2 19.6 1.0 C2A C:HEM142 4.3 20.1 1.0 C2B C:HEM142 4.3 19.0 1.0 C3D C:HEM142 4.3 23.2 1.0 C3B C:HEM142 4.3 17.8 1.0 C2D C:HEM142 4.3 23.6 1.0 C2C C:HEM142 4.3 19.2 1.0 C3C C:HEM142 4.3 18.4 1.0 CG C:HIS87 4.3 9.2 1.0 NE2 C:HIS58 4.6 10.8 1.0 CE1 C:HIS58 4.9 14.8 1.0 CG2 C:VAL62 5.0 6.1 1.0 CD1 C:LEU91 5.0 13.2 1.0

Iron binding site 4 out of 4 in the T-to-Thigh Quaternary Transitions in Human Hemoglobin: BETAW37A Oxy (2.2MM Ihp, 13% Peg) (1 Test Set)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of T-to-Thigh Quaternary Transitions in Human Hemoglobin: BETAW37A Oxy (2.2MM Ihp, 13% Peg) (1 Test Set) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:24.3 occ:1.00 FE D:HEM147 0.0 24.3 1.0 O1 D:OXY150 1.7 30.6 1.0 ND D:HEM147 2.0 28.4 1.0 NB D:HEM147 2.0 22.7 1.0 NC D:HEM147 2.0 23.3 1.0 NA D:HEM147 2.0 26.5 1.0 NE2 D:HIS92 2.1 16.8 1.0 O2 D:OXY150 2.8 41.1 1.0 CE1 D:HIS92 3.0 13.0 1.0 C1D D:HEM147 3.0 29.0 1.0 C4B D:HEM147 3.0 23.9 1.0 C4D D:HEM147 3.0 30.0 1.0 C1B D:HEM147 3.0 22.9 1.0 C4C D:HEM147 3.1 23.5 1.0 C1C D:HEM147 3.1 22.2 1.0 C4A D:HEM147 3.1 27.2 1.0 C1A D:HEM147 3.1 27.8 1.0 CD2 D:HIS92 3.2 24.8 1.0 CHD D:HEM147 3.4 25.0 1.0 CHC D:HEM147 3.4 24.9 1.0 CHB D:HEM147 3.4 23.6 1.0 CHA D:HEM147 3.4 29.6 1.0 ND1 D:HIS92 4.2 15.1 1.0 C3D D:HEM147 4.2 31.2 1.0 C2D D:HEM147 4.2 29.7 1.0 C3B D:HEM147 4.3 25.9 1.0 C2B D:HEM147 4.3 26.2 1.0 C3C D:HEM147 4.3 22.7 1.0 C2C D:HEM147 4.3 23.4 1.0 C3A D:HEM147 4.3 26.0 1.0 C2A D:HEM147 4.3 29.3 1.0 CG D:HIS92 4.3 23.4 1.0 NE2 D:HIS63 4.4 26.4 1.0 CE1 D:HIS63 4.9 25.9 1.0 CG2 D:VAL67 4.9 28.5 1.0 CD1 D:LEU96 5.0 18.6 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