Iron in PDB 1j7y: Crystal Structure of Partially Ligated Mutant of Hba

The structure of Crystal Structure of Partially Ligated Mutant of Hba, PDB code: 1j7y 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)	14.90 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.570, 82.470, 53.690, 90.00, 99.70, 90.00
R / Rfree (%)	15.5 / 20.1

The binding sites of Iron atom in the Crystal Structure of Partially Ligated Mutant of Hba (pdb code 1j7y). 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 Partially Ligated Mutant of Hba, PDB code: 1j7y:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Partially Ligated 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 Partially Ligated Mutant of Hba within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:18.6 occ:1.00 FE A:HEM142 0.0 18.6 1.0 ND A:HEM142 2.0 16.3 1.0 NB A:HEM142 2.0 15.1 1.0 NA A:HEM142 2.0 17.0 1.0 NC A:HEM142 2.0 16.6 1.0 NE2 A:HIS87 2.2 16.1 1.0 C1D A:HEM142 3.0 17.4 1.0 C1B A:HEM142 3.1 17.5 1.0 C4A A:HEM142 3.1 17.4 1.0 CE1 A:HIS87 3.1 16.1 1.0 C4B A:HEM142 3.1 13.8 1.0 C1C A:HEM142 3.1 14.4 1.0 C4D A:HEM142 3.1 15.7 1.0 C4C A:HEM142 3.1 16.2 1.0 C1A A:HEM142 3.1 15.6 1.0 CD2 A:HIS87 3.3 15.9 1.0 CHB A:HEM142 3.4 18.2 1.0 CHC A:HEM142 3.5 14.2 1.0 CHD A:HEM142 3.5 17.7 1.0 CHA A:HEM142 3.5 17.6 1.0 OH A:TYR29 3.8 18.5 1.0 NE2 A:GLN58 3.9 20.8 1.0 ND1 A:HIS87 4.3 17.6 1.0 C2D A:HEM142 4.3 18.1 1.0 C3D A:HEM142 4.3 17.3 1.0 C2B A:HEM142 4.3 17.4 1.0 C3A A:HEM142 4.3 19.1 1.0 C3B A:HEM142 4.3 16.9 1.0 C2A A:HEM142 4.3 16.8 1.0 C2C A:HEM142 4.3 13.7 1.0 C3C A:HEM142 4.3 17.4 1.0 CG A:HIS87 4.4 16.6 1.0 CD1 A:LEU91 4.5 19.2 1.0 CG2 A:VAL62 4.6 20.5 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Partially Ligated 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 Partially Ligated Mutant of Hba within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:20.3 occ:1.00 FE B:HEM147 0.0 20.3 1.0 C B:CMO148 1.9 28.8 1.0 NC B:HEM147 2.0 18.1 1.0 ND B:HEM147 2.0 18.3 1.0 NA B:HEM147 2.0 16.2 1.0 NB B:HEM147 2.0 18.0 1.0 NE2 B:HIS92 2.2 17.6 1.0 O B:CMO148 2.8 29.9 1.0 C4C B:HEM147 3.0 19.7 1.0 C1D B:HEM147 3.0 18.3 1.0 C4A B:HEM147 3.1 20.2 1.0 C1C B:HEM147 3.1 17.0 1.0 C4D B:HEM147 3.1 18.9 1.0 C4B B:HEM147 3.1 19.0 1.0 C1A B:HEM147 3.1 22.3 1.0 C1B B:HEM147 3.1 18.9 1.0 CE1 B:HIS92 3.1 16.9 1.0 CD2 B:HIS92 3.3 18.3 1.0 CHA B:HEM147 3.4 20.5 1.0 CHD B:HEM147 3.4 16.8 1.0 CHC B:HEM147 3.4 17.2 1.0 CHB B:HEM147 3.4 18.9 1.0 C3C B:HEM147 4.2 18.5 1.0 C2C B:HEM147 4.2 18.4 1.0 ND1 B:HIS92 4.3 17.3 1.0 C2A B:HEM147 4.3 20.3 1.0 C3D B:HEM147 4.3 17.4 1.0 C2D B:HEM147 4.3 18.6 1.0 C3A B:HEM147 4.3 20.7 1.0 C2B B:HEM147 4.3 18.6 1.0 C3B B:HEM147 4.3 18.1 1.0 CG2 B:VAL67 4.3 30.5 1.0 CG B:HIS92 4.4 18.4 1.0 OH B:TYR28 4.4 23.9 0.5

Iron binding site 3 out of 4 in the Crystal Structure of Partially Ligated 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 Partially Ligated Mutant of Hba within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:20.1 occ:1.00 FE C:HEM142 0.0 20.1 1.0 ND C:HEM142 2.0 15.8 1.0 NA C:HEM142 2.0 17.2 1.0 NB C:HEM142 2.0 19.2 1.0 NC C:HEM142 2.0 18.1 1.0 NE2 C:HIS87 2.3 18.3 1.0 C4D C:HEM142 3.1 18.3 1.0 C1A C:HEM142 3.1 19.0 1.0 C1B C:HEM142 3.1 18.9 1.0 C4A C:HEM142 3.1 19.0 1.0 C4C C:HEM142 3.1 16.7 1.0 C1D C:HEM142 3.1 17.7 1.0 C4B C:HEM142 3.1 17.8 1.0 CE1 C:HIS87 3.1 16.1 1.0 C1C C:HEM142 3.1 18.1 1.0 CD2 C:HIS87 3.4 15.8 1.0 CHB C:HEM142 3.4 20.6 1.0 CHA C:HEM142 3.5 17.8 1.0 CHD C:HEM142 3.5 17.1 1.0 CHC C:HEM142 3.5 15.5 1.0 NE2 C:GLN58 3.9 21.1 1.0 OH C:TYR29 3.9 20.6 1.0 C3D C:HEM142 4.3 17.3 1.0 C2B C:HEM142 4.3 20.1 1.0 C2A C:HEM142 4.3 20.2 1.0 C2D C:HEM142 4.3 19.5 1.0 C3B C:HEM142 4.3 18.0 1.0 ND1 C:HIS87 4.3 18.7 1.0 C3A C:HEM142 4.3 21.0 1.0 C2C C:HEM142 4.3 15.4 1.0 C3C C:HEM142 4.3 15.8 1.0 CD1 C:LEU91 4.4 20.0 1.0 CG C:HIS87 4.4 17.9 1.0 CG2 C:VAL62 4.8 21.7 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Partially Ligated 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 Partially Ligated Mutant of Hba within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:20.2 occ:1.00 FE D:HEM147 0.0 20.2 1.0 C D:CMO148 1.8 28.4 1.0 ND D:HEM147 2.0 18.8 1.0 NC D:HEM147 2.0 17.8 1.0 NB D:HEM147 2.0 18.4 1.0 NA D:HEM147 2.0 17.9 1.0 NE2 D:HIS92 2.2 19.9 1.0 O D:CMO148 2.8 30.6 1.0 C1D D:HEM147 3.0 17.8 1.0 C4C D:HEM147 3.0 19.1 1.0 C4D D:HEM147 3.0 20.2 1.0 C1C D:HEM147 3.0 17.1 1.0 C1B D:HEM147 3.1 18.5 1.0 C4B D:HEM147 3.1 19.7 1.0 C1A D:HEM147 3.1 20.8 1.0 C4A D:HEM147 3.1 19.5 1.0 CE1 D:HIS92 3.1 18.8 1.0 CD2 D:HIS92 3.3 19.4 1.0 CHD D:HEM147 3.4 16.0 1.0 CHC D:HEM147 3.4 17.8 1.0 CHB D:HEM147 3.4 19.4 1.0 CHA D:HEM147 3.5 20.4 1.0 C3D D:HEM147 4.2 18.6 1.0 C2D D:HEM147 4.2 18.4 1.0 C2C D:HEM147 4.3 18.7 1.0 C3C D:HEM147 4.3 17.8 1.0 ND1 D:HIS92 4.3 20.5 1.0 C2A D:HEM147 4.3 19.8 1.0 C2B D:HEM147 4.3 18.7 1.0 C3B D:HEM147 4.3 17.9 1.0 C3A D:HEM147 4.3 17.0 1.0 NE2 D:GLN63 4.4 29.8 1.0 CG D:HIS92 4.4 18.2 1.0 CG2 D:VAL67 4.5 34.5 1.0 OH D:TYR28 4.9 26.3 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