Iron in PDB 1a0u: Hemoglobin (Val BETA1 Met) Mutant

The structure of Hemoglobin (Val BETA1 Met) Mutant, PDB code: 1a0u was solved by J.S.Kavanaugh, A.Arnone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.14
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	97.200, 99.300, 65.900, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Iron atom in the Hemoglobin (Val BETA1 Met) Mutant (pdb code 1a0u). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Hemoglobin (Val BETA1 Met) Mutant, PDB code: 1a0u:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Hemoglobin (Val BETA1 Met) Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Hemoglobin (Val BETA1 Met) Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:17.5 occ:1.00 FE A:HEM142 0.0 17.5 1.0 NA A:HEM142 2.0 14.7 1.0 NB A:HEM142 2.1 12.0 1.0 ND A:HEM142 2.1 14.8 1.0 NC A:HEM142 2.1 17.6 1.0 NE2 A:HIS87 2.2 12.1 1.0 CE1 A:HIS87 3.0 12.5 1.0 C1A A:HEM142 3.1 16.2 1.0 C4D A:HEM142 3.1 17.9 1.0 C1B A:HEM142 3.1 13.1 1.0 C4B A:HEM142 3.1 13.2 1.0 C4A A:HEM142 3.1 14.9 1.0 C1C A:HEM142 3.1 17.8 1.0 C4C A:HEM142 3.1 16.6 1.0 C1D A:HEM142 3.1 18.0 1.0 CD2 A:HIS87 3.3 9.8 1.0 CHA A:HEM142 3.4 17.6 1.0 CHB A:HEM142 3.5 12.2 1.0 CHC A:HEM142 3.5 15.0 1.0 CHD A:HEM142 3.5 12.8 1.0 O A:HOH219 3.6 20.9 1.0 ND1 A:HIS87 4.2 11.6 1.0 C2A A:HEM142 4.3 16.3 1.0 C3A A:HEM142 4.3 15.2 1.0 C3D A:HEM142 4.3 20.8 1.0 C2B A:HEM142 4.3 16.0 1.0 C3B A:HEM142 4.3 15.5 1.0 C2C A:HEM142 4.3 14.8 1.0 C2D A:HEM142 4.3 19.8 1.0 C3C A:HEM142 4.3 15.7 1.0 CG A:HIS87 4.4 17.3 1.0 NE2 A:HIS58 4.5 16.9 1.0 CD1 A:LEU91 4.5 14.0 1.0 CE1 A:HIS58 4.8 18.9 1.0

Iron binding site 2 out of 4 in the Hemoglobin (Val BETA1 Met) Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Hemoglobin (Val BETA1 Met) Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:13.3 occ:1.00 FE B:HEM147 0.0 13.3 1.0 ND B:HEM147 2.0 7.3 1.0 NB B:HEM147 2.0 4.1 1.0 NA B:HEM147 2.0 10.5 1.0 NC B:HEM147 2.1 9.4 1.0 NE2 B:HIS92 2.2 16.8 1.0 CE1 B:HIS92 3.0 10.9 1.0 C4B B:HEM147 3.0 9.9 1.0 C1A B:HEM147 3.1 10.7 1.0 C4D B:HEM147 3.1 11.9 1.0 C1D B:HEM147 3.1 12.7 1.0 C1B B:HEM147 3.1 6.8 1.0 C4A B:HEM147 3.1 5.6 1.0 C4C B:HEM147 3.1 5.6 1.0 C1C B:HEM147 3.1 4.5 1.0 CD2 B:HIS92 3.3 12.4 1.0 CHA B:HEM147 3.4 11.2 1.0 CHC B:HEM147 3.4 8.6 1.0 CHB B:HEM147 3.5 9.2 1.0 CHD B:HEM147 3.5 10.9 1.0 CG2 B:VAL67 4.1 4.1 1.0 ND1 B:HIS92 4.2 16.6 1.0 NE2 B:HIS63 4.2 25.3 1.0 C3B B:HEM147 4.3 7.6 1.0 C2B B:HEM147 4.3 6.0 1.0 C3D B:HEM147 4.3 9.8 1.0 C2D B:HEM147 4.3 11.4 1.0 C2A B:HEM147 4.3 9.2 1.0 C3A B:HEM147 4.3 10.7 1.0 C3C B:HEM147 4.3 9.0 1.0 C2C B:HEM147 4.3 5.6 1.0 CG B:HIS92 4.4 16.1 1.0 CD1 B:LEU96 4.8 3.9 1.0 CE1 B:HIS63 4.9 24.9 1.0

Iron binding site 3 out of 4 in the Hemoglobin (Val BETA1 Met) Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Hemoglobin (Val BETA1 Met) Mutant within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:16.8 occ:1.00 FE C:HEM142 0.0 16.8 1.0 NA C:HEM142 2.0 14.4 1.0 ND C:HEM142 2.0 12.5 1.0 NC C:HEM142 2.1 13.6 1.0 NB C:HEM142 2.1 17.6 1.0 NE2 C:HIS87 2.2 13.6 1.0 CE1 C:HIS87 2.8 15.2 1.0 C4D C:HEM142 3.1 14.4 1.0 C1A C:HEM142 3.1 16.4 1.0 C1D C:HEM142 3.1 12.2 1.0 C4C C:HEM142 3.1 11.6 1.0 C4A C:HEM142 3.1 15.9 1.0 C1B C:HEM142 3.1 13.9 1.0 C4B C:HEM142 3.1 16.5 1.0 C1C C:HEM142 3.1 12.9 1.0 CD2 C:HIS87 3.4 12.8 1.0 CHA C:HEM142 3.4 14.9 1.0 CHD C:HEM142 3.5 9.3 1.0 CHB C:HEM142 3.5 14.2 1.0 CHC C:HEM142 3.5 14.0 1.0 O C:HOH256 3.7 15.2 1.0 ND1 C:HIS87 4.1 17.2 1.0 C3D C:HEM142 4.3 13.6 1.0 C2A C:HEM142 4.3 17.0 1.0 C2D C:HEM142 4.3 14.0 1.0 C2B C:HEM142 4.3 15.6 1.0 C3A C:HEM142 4.3 17.7 1.0 C3B C:HEM142 4.3 16.8 1.0 C3C C:HEM142 4.3 11.1 1.0 C2C C:HEM142 4.3 11.7 1.0 CG C:HIS87 4.4 13.2 1.0 CD1 C:LEU91 4.4 9.2 1.0 CE1 C:HIS58 4.7 12.7 1.0 NE2 C:HIS58 4.8 14.4 1.0

Iron binding site 4 out of 4 in the Hemoglobin (Val BETA1 Met) Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Hemoglobin (Val BETA1 Met) Mutant within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:20.9 occ:1.00 FE D:HEM147 0.0 20.9 1.0 ND D:HEM147 2.0 21.2 1.0 NB D:HEM147 2.0 18.1 1.0 NA D:HEM147 2.0 25.4 1.0 NC D:HEM147 2.1 17.4 1.0 NE2 D:HIS92 2.2 20.1 1.0 C4D D:HEM147 3.0 23.6 1.0 C1D D:HEM147 3.1 23.8 1.0 C4A D:HEM147 3.1 23.6 1.0 C4B D:HEM147 3.1 20.3 1.0 C1B D:HEM147 3.1 19.4 1.0 C1A D:HEM147 3.1 22.9 1.0 CE1 D:HIS92 3.1 27.5 1.0 C1C D:HEM147 3.1 15.6 1.0 C4C D:HEM147 3.1 17.9 1.0 CD2 D:HIS92 3.3 20.8 1.0 CHA D:HEM147 3.4 22.1 1.0 CHB D:HEM147 3.4 22.7 1.0 CHC D:HEM147 3.4 19.2 1.0 CHD D:HEM147 3.5 21.7 1.0 CG2 D:VAL67 4.1 19.0 1.0 C3D D:HEM147 4.3 26.9 1.0 NE2 D:HIS63 4.3 27.6 1.0 ND1 D:HIS92 4.3 14.9 1.0 C2D D:HEM147 4.3 23.0 1.0 C2B D:HEM147 4.3 18.3 1.0 C3B D:HEM147 4.3 18.6 1.0 C3A D:HEM147 4.3 23.7 1.0 C2A D:HEM147 4.3 24.8 1.0 C2C D:HEM147 4.3 15.4 1.0 C3C D:HEM147 4.3 17.6 1.0 CG D:HIS92 4.4 16.9 1.0 CE1 D:HIS63 4.6 27.1 1.0 CD1 D:LEU96 4.8 14.3 1.0

J.S.Kavanaugh, J.A.Weydert, P.H.Rogers, A.Arnone. High-Resolution Crystal Structures of Human Hemoglobin with Mutations at Tryptophan 37BETA: Structural Basis For A High-Affinity T-State,. Biochemistry V. 37 4358 1998.
ISSN: ISSN 0006-2960
PubMed: 9521756
DOI: 10.1021/BI9708702