Iron in PDB 1qi8: Deoxygenated Structure of A Distal Pocket Hemoglobin Mutant

The structure of Deoxygenated Structure of A Distal Pocket Hemoglobin Mutant, PDB code: 1qi8 was solved by A.E.Miele, B.Vallone, S.Santanche, C.Travaglini-Allocatelli, A.Bellelli, M.Brunori, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	16.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.360, 94.320, 54.000, 90.00, 99.43, 90.00
R / Rfree (%)	16.9 / 22.2

The binding sites of Iron atom in the Deoxygenated Structure of A Distal Pocket Hemoglobin Mutant (pdb code 1qi8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Deoxygenated Structure of A Distal Pocket Hemoglobin Mutant, PDB code: 1qi8:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Deoxygenated Structure of A Distal Pocket Hemoglobin Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Deoxygenated Structure of A Distal Pocket Hemoglobin Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:2.2 occ:1.00 FE A:HEM142 0.0 2.2 1.0 NB A:HEM142 2.0 12.3 1.0 NA A:HEM142 2.1 10.4 1.0 ND A:HEM142 2.1 15.3 1.0 NC A:HEM142 2.1 13.1 1.0 NE2 A:HIS87 2.3 16.2 1.0 C4B A:HEM142 3.0 8.9 1.0 C1A A:HEM142 3.0 10.8 1.0 C4A A:HEM142 3.1 12.1 1.0 C1B A:HEM142 3.1 12.2 1.0 C1C A:HEM142 3.1 10.1 1.0 C4C A:HEM142 3.1 10.7 1.0 C1D A:HEM142 3.1 11.2 1.0 C4D A:HEM142 3.1 7.8 1.0 CE1 A:HIS87 3.2 16.1 1.0 CD2 A:HIS87 3.4 10.4 1.0 CHB A:HEM142 3.4 12.6 1.0 CHA A:HEM142 3.4 12.5 1.0 CHC A:HEM142 3.5 12.5 1.0 CHD A:HEM142 3.5 10.9 1.0 NE2 A:GLN58 3.9 16.6 1.0 OH A:TYR29 4.0 13.9 1.0 C2B A:HEM142 4.2 14.8 1.0 C3B A:HEM142 4.3 13.6 1.0 C2A A:HEM142 4.3 14.8 1.0 C3A A:HEM142 4.3 11.4 1.0 C3D A:HEM142 4.3 12.8 1.0 C2C A:HEM142 4.4 13.0 1.0 C2D A:HEM142 4.4 13.5 1.0 C3C A:HEM142 4.4 11.4 1.0 ND1 A:HIS87 4.4 12.6 1.0 CG A:HIS87 4.5 13.6 1.0 CD1 A:LEU91 4.6 13.9 1.0 CG2 A:VAL62 4.8 16.0 1.0

Iron binding site 2 out of 4 in the Deoxygenated Structure of A Distal Pocket Hemoglobin Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Deoxygenated Structure of A Distal Pocket Hemoglobin Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:2.2 occ:1.00 FE B:HEM147 0.0 2.2 1.0 NC B:HEM147 2.0 9.7 1.0 NB B:HEM147 2.0 15.5 1.0 ND B:HEM147 2.0 16.1 1.0 NA B:HEM147 2.1 12.7 1.0 NE2 B:HIS92 2.1 13.6 1.0 C4C B:HEM147 3.0 11.8 1.0 C1C B:HEM147 3.0 9.3 1.0 C1B B:HEM147 3.0 15.2 1.0 CE1 B:HIS92 3.1 15.6 1.0 C4B B:HEM147 3.1 15.5 1.0 C1A B:HEM147 3.1 13.2 1.0 C4A B:HEM147 3.1 13.3 1.0 C1D B:HEM147 3.1 14.9 1.0 C4D B:HEM147 3.1 13.6 1.0 CD2 B:HIS92 3.2 8.0 1.0 CHB B:HEM147 3.4 12.2 1.0 CHA B:HEM147 3.5 11.9 1.0 CHC B:HEM147 3.5 12.4 1.0 CHD B:HEM147 3.5 13.8 1.0 CG2 B:VAL67 4.2 18.0 1.0 ND1 B:HIS92 4.2 12.6 1.0 C3C B:HEM147 4.3 10.5 1.0 C2C B:HEM147 4.3 11.1 1.0 C2B B:HEM147 4.3 17.0 1.0 C3B B:HEM147 4.3 18.8 1.0 CG B:HIS92 4.3 15.6 1.0 C2A B:HEM147 4.3 17.3 1.0 C3D B:HEM147 4.3 17.6 1.0 C2D B:HEM147 4.3 16.4 1.0 C3A B:HEM147 4.3 16.0 1.0 NE2 B:GLN63 4.4 19.6 1.0 OH B:TYR28 4.8 20.4 1.0 CD1 B:LEU96 4.9 12.0 1.0

Iron binding site 3 out of 4 in the Deoxygenated Structure of A Distal Pocket Hemoglobin Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Deoxygenated Structure of A Distal Pocket Hemoglobin Mutant within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:2.2 occ:1.00 FE C:HEM142 0.0 2.2 1.0 ND C:HEM142 2.0 14.3 1.0 NA C:HEM142 2.0 16.3 1.0 NB C:HEM142 2.1 16.1 1.0 NC C:HEM142 2.1 17.5 1.0 NE2 C:HIS87 2.2 17.3 1.0 CE1 C:HIS87 3.0 16.0 1.0 C1A C:HEM142 3.0 16.6 1.0 C4D C:HEM142 3.1 13.1 1.0 C1D C:HEM142 3.1 15.3 1.0 C4B C:HEM142 3.1 12.2 1.0 C4A C:HEM142 3.1 20.9 1.0 C1B C:HEM142 3.1 15.3 1.0 C4C C:HEM142 3.1 13.6 1.0 C1C C:HEM142 3.2 12.1 1.0 CD2 C:HIS87 3.3 16.1 1.0 CHA C:HEM142 3.4 17.2 1.0 CHD C:HEM142 3.5 16.4 1.0 CHB C:HEM142 3.5 17.9 1.0 CHC C:HEM142 3.5 12.1 1.0 NE2 C:GLN58 4.0 19.7 1.0 OH C:TYR29 4.2 16.2 1.0 ND1 C:HIS87 4.2 18.5 1.0 C3D C:HEM142 4.3 18.1 1.0 C2A C:HEM142 4.3 16.1 1.0 C2D C:HEM142 4.3 18.4 1.0 C3A C:HEM142 4.3 20.6 1.0 CD1 C:LEU91 4.3 14.8 1.0 C2B C:HEM142 4.3 19.3 1.0 C3B C:HEM142 4.4 17.4 1.0 CG C:HIS87 4.4 18.7 1.0 C2C C:HEM142 4.4 16.8 1.0 C3C C:HEM142 4.4 11.8 1.0 CG2 C:VAL62 5.0 18.1 1.0

Iron binding site 4 out of 4 in the Deoxygenated Structure of A Distal Pocket Hemoglobin Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Deoxygenated Structure of A Distal Pocket Hemoglobin Mutant within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:2.2 occ:1.00 FE D:HEM147 0.0 2.2 1.0 ND D:HEM147 2.0 15.4 1.0 NC D:HEM147 2.0 12.1 1.0 NA D:HEM147 2.0 13.8 1.0 NB D:HEM147 2.1 14.7 1.0 NE2 D:HIS92 2.2 16.7 1.0 C1D D:HEM147 3.0 16.2 1.0 C4C D:HEM147 3.0 9.5 1.0 C4D D:HEM147 3.1 14.2 1.0 C1A D:HEM147 3.1 12.3 1.0 C1C D:HEM147 3.1 10.0 1.0 CE1 D:HIS92 3.1 15.5 1.0 C4A D:HEM147 3.1 12.9 1.0 C1B D:HEM147 3.1 12.1 1.0 C4B D:HEM147 3.1 11.1 1.0 CD2 D:HIS92 3.3 13.5 1.0 CHD D:HEM147 3.4 15.6 1.0 CHB D:HEM147 3.4 11.1 1.0 CHA D:HEM147 3.5 10.8 1.0 CHC D:HEM147 3.5 10.1 1.0 CG2 D:VAL67 4.1 18.8 1.0 NE2 D:GLN63 4.2 17.7 1.0 ND1 D:HIS92 4.3 14.8 1.0 C2D D:HEM147 4.3 12.8 1.0 C3D D:HEM147 4.3 17.2 1.0 C3C D:HEM147 4.3 11.2 1.0 C2A D:HEM147 4.3 14.0 1.0 C2C D:HEM147 4.3 12.1 1.0 C3A D:HEM147 4.3 15.4 1.0 C2B D:HEM147 4.3 12.3 1.0 C3B D:HEM147 4.3 14.9 1.0 CG D:HIS92 4.4 15.7 1.0 CD1 D:LEU96 4.9 15.0 1.0

A.E.Miele, S.Santanche, C.Travaglini-Allocatelli, B.Vallone, M.Brunori, A.Bellelli. Modulation of Ligand Binding in Engineered Human Hemoglobin Distal Pocket. J.Mol.Biol. V. 290 515 1999.
ISSN: ISSN 0022-2836
PubMed: 10390349
DOI: 10.1006/JMBI.1999.2869