Iron in PDB 1j7w: Crystal Structure of Deoxy Hbbetayq, A Site Directed Mutant of Hba

The structure of Crystal Structure of Deoxy Hbbetayq, A Site Directed Mutant of Hba, PDB code: 1j7w 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)	29.00 / 2.00
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 (%)	18.1 / 22.3

The binding sites of Iron atom in the Crystal Structure of Deoxy Hbbetayq, A Site Directed Mutant of Hba (pdb code 1j7w). 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 Hbbetayq, A Site Directed Mutant of Hba, PDB code: 1j7w:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Deoxy Hbbetayq, A Site Directed 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 Hbbetayq, A Site Directed Mutant of Hba within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:20.2 occ:1.00 FE A:HEM142 0.0 20.2 1.0 ND A:HEM142 2.0 16.2 1.0 NB A:HEM142 2.0 16.5 1.0 NC A:HEM142 2.1 12.3 1.0 NA A:HEM142 2.1 19.7 1.0 NE2 A:HIS87 2.3 24.9 1.0 C4B A:HEM142 3.0 20.8 1.0 C4D A:HEM142 3.0 15.8 1.0 C1C A:HEM142 3.1 18.6 1.0 C1A A:HEM142 3.1 23.6 1.0 C1D A:HEM142 3.1 18.0 1.0 C1B A:HEM142 3.1 20.6 1.0 C4C A:HEM142 3.1 13.3 1.0 C4A A:HEM142 3.1 16.3 1.0 CD2 A:HIS87 3.3 22.1 1.0 CE1 A:HIS87 3.3 23.4 1.0 CHC A:HEM142 3.4 16.3 1.0 CHA A:HEM142 3.4 19.1 1.0 CHD A:HEM142 3.5 19.3 1.0 CHB A:HEM142 3.6 19.5 1.0 C3D A:HEM142 4.2 15.8 1.0 C3B A:HEM142 4.3 19.1 1.0 C2D A:HEM142 4.3 16.1 1.0 CE1 A:HIS58 4.3 26.6 1.0 C2B A:HEM142 4.3 19.3 1.0 NE2 A:HIS58 4.3 28.8 1.0 C2A A:HEM142 4.3 23.6 1.0 C2C A:HEM142 4.3 18.3 1.0 C3C A:HEM142 4.4 18.0 1.0 C3A A:HEM142 4.4 19.9 1.0 CG A:HIS87 4.4 20.7 1.0 ND1 A:HIS87 4.5 26.2 1.0 CD1 A:LEU91 4.6 28.6 1.0 CG2 A:VAL62 4.9 18.1 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Deoxy Hbbetayq, A Site Directed 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 Hbbetayq, A Site Directed Mutant of Hba within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:16.1 occ:1.00 FE B:HEM147 0.0 16.1 1.0 NB B:HEM147 2.0 13.0 1.0 ND B:HEM147 2.0 17.9 1.0 NA B:HEM147 2.0 15.3 1.0 NC B:HEM147 2.1 12.9 1.0 NE2 B:HIS92 2.2 11.8 1.0 CE1 B:HIS92 3.0 15.1 1.0 C4B B:HEM147 3.1 17.6 1.0 C4A B:HEM147 3.1 20.0 1.0 C1B B:HEM147 3.1 21.0 1.0 C1A B:HEM147 3.1 18.9 1.0 C4D B:HEM147 3.1 15.6 1.0 C1C B:HEM147 3.1 15.4 1.0 C1D B:HEM147 3.1 20.1 1.0 C4C B:HEM147 3.1 12.6 1.0 CD2 B:HIS92 3.4 16.2 1.0 CHB B:HEM147 3.4 12.6 1.0 CHA B:HEM147 3.4 14.1 1.0 CHC B:HEM147 3.4 12.6 1.0 CHD B:HEM147 3.5 17.0 1.0 CG2 B:VAL67 4.1 14.1 1.0 ND1 B:HIS92 4.2 16.7 1.0 C3B B:HEM147 4.3 18.4 1.0 C2B B:HEM147 4.3 17.8 1.0 NE2 B:GLN63 4.3 23.6 1.0 C3D B:HEM147 4.3 17.8 1.0 C3A B:HEM147 4.3 22.6 1.0 C2A B:HEM147 4.3 23.1 1.0 C2D B:HEM147 4.3 18.7 1.0 C2C B:HEM147 4.4 14.9 1.0 C3C B:HEM147 4.4 13.7 1.0 CG B:HIS92 4.5 16.7 1.0 OH B:TYR28 4.9 27.4 1.0 CD1 B:LEU96 4.9 15.1 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Deoxy Hbbetayq, A Site Directed 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 Hbbetayq, A Site Directed Mutant of Hba within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:23.1 occ:1.00 FE C:HEM142 0.0 23.1 1.0 NB C:HEM142 2.0 18.5 1.0 ND C:HEM142 2.0 16.6 1.0 NA C:HEM142 2.1 19.8 1.0 NC C:HEM142 2.1 20.0 1.0 NE2 C:HIS87 2.5 19.9 1.0 C1D C:HEM142 3.1 19.5 1.0 C4B C:HEM142 3.1 21.5 1.0 C4D C:HEM142 3.1 20.9 1.0 C1A C:HEM142 3.1 21.1 1.0 C1B C:HEM142 3.1 23.3 1.0 C4C C:HEM142 3.1 13.9 1.0 C4A C:HEM142 3.1 18.4 1.0 C1C C:HEM142 3.1 16.4 1.0 CE1 C:HIS87 3.2 21.5 1.0 CHD C:HEM142 3.4 15.2 1.0 O C:HOH189 3.5 30.9 1.0 CHC C:HEM142 3.5 15.8 1.0 CHB C:HEM142 3.5 22.0 1.0 CHA C:HEM142 3.5 17.0 1.0 CD2 C:HIS87 3.6 17.7 1.0 C3D C:HEM142 4.3 21.3 1.0 C2B C:HEM142 4.3 17.1 1.0 C3B C:HEM142 4.3 21.3 1.0 C2D C:HEM142 4.3 18.2 1.0 C2C C:HEM142 4.3 18.7 1.0 C2A C:HEM142 4.3 24.1 1.0 C3A C:HEM142 4.3 24.0 1.0 C3C C:HEM142 4.3 18.1 1.0 CD1 C:LEU91 4.4 21.5 1.0 NE2 C:HIS58 4.5 29.6 1.0 ND1 C:HIS87 4.5 19.3 1.0 CE1 C:HIS58 4.6 28.4 1.0 CG C:HIS87 4.7 21.6 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Deoxy Hbbetayq, A Site Directed 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 Hbbetayq, A Site Directed Mutant of Hba within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:23.7 occ:1.00 FE D:HEM147 0.0 23.7 1.0 ND D:HEM147 2.0 22.6 1.0 NC D:HEM147 2.0 17.6 1.0 NA D:HEM147 2.0 21.7 1.0 NB D:HEM147 2.1 20.3 1.0 NE2 D:HIS92 2.3 18.1 1.0 C1A D:HEM147 3.0 23.8 1.0 C4D D:HEM147 3.0 22.9 1.0 C4C D:HEM147 3.1 17.4 1.0 C4B D:HEM147 3.1 19.8 1.0 C1D D:HEM147 3.1 21.6 1.0 C1C D:HEM147 3.1 18.2 1.0 C4A D:HEM147 3.1 22.5 1.0 C1B D:HEM147 3.1 23.7 1.0 CE1 D:HIS92 3.3 19.2 1.0 CD2 D:HIS92 3.4 16.4 1.0 CHA D:HEM147 3.4 20.9 1.0 CHC D:HEM147 3.4 20.8 1.0 CHD D:HEM147 3.5 24.4 1.0 CHB D:HEM147 3.6 22.1 1.0 CG2 D:VAL67 4.0 23.0 1.0 NE2 D:GLN63 4.1 30.1 1.0 C2A D:HEM147 4.3 27.1 1.0 C3D D:HEM147 4.3 23.6 1.0 C2D D:HEM147 4.3 21.4 1.0 C2C D:HEM147 4.3 19.5 1.0 C3C D:HEM147 4.3 16.6 1.0 C3B D:HEM147 4.3 21.8 1.0 C3A D:HEM147 4.3 26.8 1.0 C2B D:HEM147 4.4 23.1 1.0 ND1 D:HIS92 4.5 18.6 1.0 CG D:HIS92 4.5 18.8 1.0 CD1 D:LEU96 5.0 18.2 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