Iron in PDB 1a01: Hemoglobin (Val BETA1 Met, Trp BETA37 Ala) Mutant

The structure of Hemoglobin (Val BETA1 Met, Trp BETA37 Ala) Mutant, PDB code: 1a01 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 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.400, 83.600, 53.800, 90.00, 99.30, 90.00
R / Rfree (%)	17.1 / 22.4

The binding sites of Iron atom in the Hemoglobin (Val BETA1 Met, Trp BETA37 Ala) Mutant (pdb code 1a01). 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, Trp BETA37 Ala) Mutant, PDB code: 1a01:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Hemoglobin (Val BETA1 Met, Trp BETA37 Ala) 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, Trp BETA37 Ala) Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:14.5 occ:1.00 FE A:HEM142 0.0 14.5 1.0 NA A:HEM142 2.0 15.7 1.0 ND A:HEM142 2.0 12.2 1.0 NB A:HEM142 2.1 14.1 1.0 NC A:HEM142 2.1 13.2 1.0 NE2 A:HIS87 2.2 14.9 1.0 C4D A:HEM142 3.1 13.4 1.0 C4A A:HEM142 3.1 17.9 1.0 C1A A:HEM142 3.1 14.4 1.0 C1D A:HEM142 3.1 12.7 1.0 C1B A:HEM142 3.1 13.6 1.0 C4B A:HEM142 3.1 11.6 1.0 C1C A:HEM142 3.1 12.8 1.0 C4C A:HEM142 3.1 11.3 1.0 CE1 A:HIS87 3.2 12.6 1.0 CD2 A:HIS87 3.3 8.9 1.0 CHB A:HEM142 3.4 16.5 1.0 O A:HOH222 3.5 21.5 1.0 CHA A:HEM142 3.5 10.8 1.0 CHC A:HEM142 3.5 8.3 1.0 CHD A:HEM142 3.5 12.1 1.0 C3D A:HEM142 4.3 15.5 1.0 C2A A:HEM142 4.3 17.3 1.0 C3A A:HEM142 4.3 16.6 1.0 C2D A:HEM142 4.3 13.1 1.0 C3B A:HEM142 4.3 15.1 1.0 C2C A:HEM142 4.3 12.8 1.0 C2B A:HEM142 4.3 11.9 1.0 ND1 A:HIS87 4.3 13.2 1.0 C3C A:HEM142 4.3 10.2 1.0 CD1 A:LEU91 4.4 10.1 1.0 CG A:HIS87 4.4 9.7 1.0 NE2 A:HIS58 4.5 17.2 1.0 CE1 A:HIS58 4.6 17.4 1.0

Iron binding site 2 out of 4 in the Hemoglobin (Val BETA1 Met, Trp BETA37 Ala) 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, Trp BETA37 Ala) Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:13.1 occ:1.00 FE B:HEM147 0.0 13.1 1.0 NC B:HEM147 2.0 13.2 1.0 NA B:HEM147 2.0 12.5 1.0 NB B:HEM147 2.0 11.8 1.0 ND B:HEM147 2.0 16.7 1.0 NE2 B:HIS92 2.2 8.3 1.0 C1A B:HEM147 3.1 15.7 1.0 C4B B:HEM147 3.1 10.1 1.0 C4A B:HEM147 3.1 13.7 1.0 C1D B:HEM147 3.1 13.6 1.0 C1B B:HEM147 3.1 11.4 1.0 CE1 B:HIS92 3.1 10.0 1.0 C4C B:HEM147 3.1 11.3 1.0 C1C B:HEM147 3.1 14.3 1.0 C4D B:HEM147 3.1 15.5 1.0 CD2 B:HIS92 3.2 10.1 1.0 CHC B:HEM147 3.4 11.8 1.0 CHB B:HEM147 3.5 12.4 1.0 CHD B:HEM147 3.5 12.5 1.0 CHA B:HEM147 3.5 11.8 1.0 CG2 B:VAL67 4.1 12.2 1.0 NE2 B:HIS63 4.2 15.7 1.0 ND1 B:HIS92 4.2 11.9 1.0 C2A B:HEM147 4.3 16.4 1.0 C3B B:HEM147 4.3 13.8 1.0 C3D B:HEM147 4.3 14.6 1.0 C3A B:HEM147 4.3 14.3 1.0 C2D B:HEM147 4.3 12.7 1.0 C2B B:HEM147 4.3 9.6 1.0 C2C B:HEM147 4.3 13.1 1.0 C3C B:HEM147 4.3 12.8 1.0 CG B:HIS92 4.4 15.5 1.0 CE1 B:HIS63 4.6 20.4 1.0 CD1 B:LEU96 4.9 11.4 1.0

Iron binding site 3 out of 4 in the Hemoglobin (Val BETA1 Met, Trp BETA37 Ala) 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, Trp BETA37 Ala) Mutant within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:12.5 occ:1.00 FE C:HEM142 0.0 12.5 1.0 NC C:HEM142 2.0 7.2 1.0 ND C:HEM142 2.0 8.8 1.0 NA C:HEM142 2.1 14.8 1.0 NB C:HEM142 2.1 11.5 1.0 NE2 C:HIS87 2.2 8.6 1.0 C4B C:HEM142 3.1 9.2 1.0 C1A C:HEM142 3.1 12.1 1.0 C1D C:HEM142 3.1 10.3 1.0 C4D C:HEM142 3.1 9.1 1.0 C1C C:HEM142 3.1 9.2 1.0 C4C C:HEM142 3.1 10.3 1.0 C1B C:HEM142 3.1 12.0 1.0 C4A C:HEM142 3.1 11.6 1.0 CE1 C:HIS87 3.1 10.0 1.0 CD2 C:HIS87 3.3 9.7 1.0 CHC C:HEM142 3.4 9.9 1.0 CHA C:HEM142 3.5 9.1 1.0 CHD C:HEM142 3.5 11.4 1.0 CHB C:HEM142 3.5 11.6 1.0 O C:HOH356 3.7 20.5 1.0 C3D C:HEM142 4.3 11.8 1.0 ND1 C:HIS87 4.3 12.9 1.0 C2A C:HEM142 4.3 12.9 1.0 C3B C:HEM142 4.3 12.6 1.0 C2D C:HEM142 4.3 14.0 1.0 C2C C:HEM142 4.3 11.7 1.0 C2B C:HEM142 4.3 12.2 1.0 C3C C:HEM142 4.3 9.5 1.0 C3A C:HEM142 4.3 12.6 1.0 CG C:HIS87 4.4 11.9 1.0 NE2 C:HIS58 4.4 16.1 1.0 CD1 C:LEU91 4.5 12.6 1.0 CE1 C:HIS58 4.6 16.7 1.0

Iron binding site 4 out of 4 in the Hemoglobin (Val BETA1 Met, Trp BETA37 Ala) 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, Trp BETA37 Ala) Mutant within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:13.7 occ:1.00 FE D:HEM147 0.0 13.7 1.0 ND D:HEM147 2.0 11.7 1.0 NA D:HEM147 2.0 12.2 1.0 NB D:HEM147 2.0 11.6 1.0 NC D:HEM147 2.1 10.6 1.0 NE2 D:HIS92 2.2 8.7 1.0 C4B D:HEM147 3.1 11.8 1.0 C4D D:HEM147 3.1 10.6 1.0 C1B D:HEM147 3.1 12.1 1.0 C4A D:HEM147 3.1 14.3 1.0 C1A D:HEM147 3.1 12.6 1.0 CE1 D:HIS92 3.1 10.9 1.0 C1D D:HEM147 3.1 14.7 1.0 C1C D:HEM147 3.1 9.3 1.0 C4C D:HEM147 3.1 11.3 1.0 CD2 D:HIS92 3.2 7.8 1.0 CHA D:HEM147 3.4 10.3 1.0 CHB D:HEM147 3.4 9.4 1.0 CHC D:HEM147 3.5 9.3 1.0 CHD D:HEM147 3.5 11.9 1.0 ND1 D:HIS92 4.2 10.2 1.0 C3B D:HEM147 4.3 13.1 1.0 C3D D:HEM147 4.3 13.8 1.0 C2B D:HEM147 4.3 14.2 1.0 C3A D:HEM147 4.3 14.7 1.0 NE2 D:HIS63 4.3 16.9 1.0 C2A D:HEM147 4.3 16.1 1.0 CG D:HIS92 4.3 10.8 1.0 C2D D:HEM147 4.3 18.3 1.0 C3C D:HEM147 4.3 12.3 1.0 C2C D:HEM147 4.3 10.7 1.0 CG2 D:VAL67 4.4 11.5 1.0 CE1 D:HIS63 4.8 20.6 1.0 CD1 D:LEU96 4.8 6.1 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