Iron in PDB 1j7s: Crystal Structure of Deoxy Hbalphayq, A Mutant of Hba

The structure of Crystal Structure of Deoxy Hbalphayq, A Mutant of Hba, PDB code: 1j7s was solved by A.E.Miele, F.Draghi, A.Arcovito, A.Bellelli, M.Brunori, C.Travaglini-Allocatelli, B.Vallone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.00 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.360, 84.320, 54.000, 90.00, 99.43, 90.00
R / Rfree (%)	16 / 21

The binding sites of Iron atom in the Crystal Structure of Deoxy Hbalphayq, A Mutant of Hba (pdb code 1j7s). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Deoxy Hbalphayq, A Mutant of Hba, PDB code: 1j7s:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Deoxy Hbalphayq, A Mutant of Hba


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Deoxy Hbalphayq, A Mutant of Hba within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:18.9 occ:1.00 FE A:HEM142 0.0 18.9 1.0 NC A:HEM142 2.0 14.7 1.0 ND A:HEM142 2.0 14.7 1.0 NB A:HEM142 2.0 17.1 1.0 NA A:HEM142 2.1 19.1 1.0 NE2 A:HIS87 2.3 12.8 1.0 C4C A:HEM142 3.1 17.6 1.0 C1C A:HEM142 3.1 13.8 1.0 C1D A:HEM142 3.1 19.0 1.0 C4D A:HEM142 3.1 12.8 1.0 C1B A:HEM142 3.1 19.3 1.0 C1A A:HEM142 3.1 18.7 1.0 C4B A:HEM142 3.1 12.4 1.0 C4A A:HEM142 3.1 19.0 1.0 CD2 A:HIS87 3.2 14.5 1.0 CE1 A:HIS87 3.3 15.7 1.0 CHD A:HEM142 3.5 16.0 1.0 CHA A:HEM142 3.5 12.0 1.0 CHC A:HEM142 3.5 10.3 1.0 CHB A:HEM142 3.5 15.3 1.0 NE2 A:GLN58 4.0 24.6 1.0 OH A:TYR29 4.0 17.2 1.0 C3D A:HEM142 4.3 14.9 1.0 C2D A:HEM142 4.3 20.7 1.0 C2C A:HEM142 4.3 18.9 1.0 C3C A:HEM142 4.3 16.7 1.0 C2B A:HEM142 4.3 19.4 1.0 C3B A:HEM142 4.3 17.6 1.0 C2A A:HEM142 4.3 20.2 1.0 C3A A:HEM142 4.4 13.9 1.0 ND1 A:HIS87 4.4 16.7 1.0 CG A:HIS87 4.4 15.8 1.0 CD1 A:LEU91 4.5 13.9 1.0 CG2 A:VAL62 4.8 18.1 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Deoxy Hbalphayq, A Mutant of Hba


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Deoxy Hbalphayq, A Mutant of Hba within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:19.2 occ:1.00 FE B:HEM147 0.0 19.2 1.0 NB B:HEM147 2.0 18.4 1.0 ND B:HEM147 2.0 16.8 1.0 NA B:HEM147 2.0 17.7 1.0 NC B:HEM147 2.1 17.4 1.0 NE2 B:HIS92 2.1 13.2 1.0 CE1 B:HIS92 2.8 14.8 1.0 C4B B:HEM147 3.0 15.2 1.0 C1B B:HEM147 3.0 18.3 1.0 C4A B:HEM147 3.0 19.4 1.0 C1A B:HEM147 3.1 16.5 1.0 C1D B:HEM147 3.1 19.8 1.0 C4C B:HEM147 3.1 16.6 1.0 C1C B:HEM147 3.1 16.3 1.0 C4D B:HEM147 3.1 14.0 1.0 CD2 B:HIS92 3.3 12.6 1.0 CHB B:HEM147 3.4 14.3 1.0 CHD B:HEM147 3.5 12.1 1.0 CHC B:HEM147 3.5 14.1 1.0 CHA B:HEM147 3.5 13.8 1.0 ND1 B:HIS92 4.1 19.0 1.0 C2B B:HEM147 4.2 17.9 1.0 C3B B:HEM147 4.2 15.8 1.0 C3A B:HEM147 4.3 21.5 1.0 C2A B:HEM147 4.3 20.9 1.0 C3D B:HEM147 4.3 16.2 1.0 C2D B:HEM147 4.3 18.5 1.0 CG B:HIS92 4.3 15.6 1.0 C3C B:HEM147 4.3 15.5 1.0 C2C B:HEM147 4.3 19.5 1.0 NE2 B:HIS63 4.5 23.0 1.0 CG2 B:VAL67 4.5 15.9 1.0 CE1 B:HIS63 4.8 17.8 1.0 CD1 B:LEU96 4.9 16.4 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Deoxy Hbalphayq, A Mutant of Hba


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Deoxy Hbalphayq, A Mutant of Hba within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:23.7 occ:1.00 FE C:HEM142 0.0 23.7 1.0 ND C:HEM142 2.0 20.9 1.0 NC C:HEM142 2.1 24.4 1.0 NA C:HEM142 2.1 21.6 1.0 NB C:HEM142 2.1 22.0 1.0 NE2 C:HIS87 2.4 17.3 1.0 C4D C:HEM142 3.0 18.7 1.0 C1D C:HEM142 3.0 18.4 1.0 C1A C:HEM142 3.1 20.0 1.0 C4C C:HEM142 3.1 20.0 1.0 C1B C:HEM142 3.1 21.2 1.0 C4A C:HEM142 3.1 20.0 1.0 C1C C:HEM142 3.1 16.3 1.0 C4B C:HEM142 3.1 14.4 1.0 CE1 C:HIS87 3.3 17.9 1.0 CHA C:HEM142 3.4 13.9 1.0 CHD C:HEM142 3.5 16.4 1.0 CHB C:HEM142 3.5 17.7 1.0 CD2 C:HIS87 3.5 14.0 1.0 CHC C:HEM142 3.5 18.4 1.0 OH C:TYR29 4.0 17.8 1.0 NE2 C:GLN58 4.0 25.0 1.0 C3D C:HEM142 4.2 19.9 1.0 C2D C:HEM142 4.2 21.0 1.0 C2A C:HEM142 4.3 20.9 1.0 C2C C:HEM142 4.3 21.0 1.0 C3C C:HEM142 4.3 16.8 1.0 C2B C:HEM142 4.3 18.0 1.0 C3B C:HEM142 4.3 20.9 1.0 C3A C:HEM142 4.4 20.8 1.0 CD1 C:LEU91 4.4 11.7 1.0 ND1 C:HIS87 4.5 16.7 1.0 CG C:HIS87 4.6 20.8 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Deoxy Hbalphayq, A Mutant of Hba


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Deoxy Hbalphayq, A Mutant of Hba within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:17.5 occ:1.00 FE D:HEM147 0.0 17.5 1.0 NA D:HEM147 2.0 14.5 1.0 NC D:HEM147 2.0 16.5 1.0 ND D:HEM147 2.0 17.1 1.0 NB D:HEM147 2.0 13.2 1.0 NE2 D:HIS92 2.2 17.5 1.0 C1A D:HEM147 3.0 16.6 1.0 C4A D:HEM147 3.0 21.0 1.0 C4C D:HEM147 3.1 16.1 1.0 C1B D:HEM147 3.1 17.8 1.0 C4B D:HEM147 3.1 15.0 1.0 C1D D:HEM147 3.1 16.7 1.0 C1C D:HEM147 3.1 16.7 1.0 C4D D:HEM147 3.1 19.2 1.0 CE1 D:HIS92 3.1 16.2 1.0 CD2 D:HIS92 3.2 15.4 1.0 CHA D:HEM147 3.4 14.9 1.0 CHB D:HEM147 3.4 17.3 1.0 CHD D:HEM147 3.4 12.4 1.0 CHC D:HEM147 3.5 15.1 1.0 CG2 D:VAL67 4.2 22.6 1.0 C2A D:HEM147 4.2 19.1 1.0 ND1 D:HIS92 4.3 15.8 1.0 C3A D:HEM147 4.3 21.6 1.0 NE2 D:HIS63 4.3 20.2 1.0 C2C D:HEM147 4.3 18.4 1.0 C3C D:HEM147 4.3 15.8 1.0 C2D D:HEM147 4.3 15.8 1.0 C2B D:HEM147 4.3 15.4 1.0 CG D:HIS92 4.3 18.8 1.0 C3D D:HEM147 4.3 17.5 1.0 C3B D:HEM147 4.3 15.8 1.0 CE1 D:HIS63 4.6 19.4 1.0

A.E.Miele, F.Draghi, A.Arcovito, A.Bellelli, M.Brunori, C.Travaglini-Allocatelli, B.Vallone. Control of Heme Reactivity By Diffusion: Structural Basis and Functional Characterization in Hemoglobin Mutants. Biochemistry V. 40 14449 2001.
ISSN: ISSN 0006-2960
PubMed: 11724557
DOI: 10.1021/BI011602D