Iron in PDB 3nmm: Human Hemoglobin A Mutant Alpha H58W Deoxy-Form

The structure of Human Hemoglobin A Mutant Alpha H58W Deoxy-Form, PDB code: 3nmm was solved by I.Birukou, J.Soman, J.S.Olson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.82 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.550, 81.830, 53.450, 90.00, 99.76, 90.00
R / Rfree (%)	17.3 / 19.8

The binding sites of Iron atom in the Human Hemoglobin A Mutant Alpha H58W Deoxy-Form (pdb code 3nmm). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Human Hemoglobin A Mutant Alpha H58W Deoxy-Form, PDB code: 3nmm:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Hemoglobin A Mutant Alpha H58W Deoxy-Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Hemoglobin A Mutant Alpha H58W Deoxy-Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:14.8 occ:1.00 FE A:HEM142 0.0 14.8 1.0 HE2 A:HIS87 1.4 15.5 1.0 NA A:HEM142 2.1 17.6 1.0 NB A:HEM142 2.1 13.1 1.0 ND A:HEM142 2.1 12.3 1.0 NC A:HEM142 2.1 16.6 1.0 NE2 A:HIS87 2.2 12.9 1.0 CE1 A:HIS87 3.0 15.9 1.0 C4A A:HEM142 3.1 14.1 1.0 C4B A:HEM142 3.1 13.1 1.0 C1A A:HEM142 3.1 16.1 1.0 HE1 A:HIS87 3.1 19.1 1.0 C4D A:HEM142 3.1 14.2 1.0 C1D A:HEM142 3.1 12.7 1.0 C1B A:HEM142 3.1 13.8 1.0 C1C A:HEM142 3.1 13.9 1.0 C4C A:HEM142 3.2 13.0 1.0 CD2 A:HIS87 3.3 12.7 1.0 CHC A:HEM142 3.4 13.4 1.0 CHB A:HEM142 3.5 14.6 1.0 CHA A:HEM142 3.5 15.6 1.0 HE1 A:TRP58 3.5 17.5 1.0 CHD A:HEM142 3.5 13.3 1.0 HZ2 A:TRP58 3.5 17.6 1.0 HD2 A:HIS87 3.6 15.2 1.0 HD13 A:LEU91 3.9 18.2 1.0 NE1 A:TRP58 4.2 14.6 1.0 ND1 A:HIS87 4.2 13.9 1.0 CZ2 A:TRP58 4.3 14.7 1.0 C2A A:HEM142 4.3 16.4 1.0 C3B A:HEM142 4.3 12.9 1.0 C3A A:HEM142 4.3 14.8 1.0 C2B A:HEM142 4.3 12.5 1.0 C2D A:HEM142 4.3 13.9 1.0 HD12 A:LEU91 4.3 18.2 1.0 C3D A:HEM142 4.3 13.7 1.0 C2C A:HEM142 4.4 13.8 1.0 HHC A:HEM142 4.4 16.0 1.0 CG A:HIS87 4.4 12.5 1.0 C3C A:HEM142 4.4 10.9 1.0 HHB A:HEM142 4.4 17.5 1.0 CD1 A:LEU91 4.4 15.2 1.0 HHA A:HEM142 4.5 18.7 1.0 HHD A:HEM142 4.5 16.0 1.0 HG22 A:VAL62 4.5 18.1 1.0 HD11 A:LEU91 4.5 18.2 1.0 CE2 A:TRP58 4.6 12.8 1.0 HG21 A:VAL93 4.8 22.0 1.0 HD13 A:LEU136 4.9 28.5 1.0 HD1 A:HIS87 5.0 16.7 1.0

Iron binding site 2 out of 4 in the Human Hemoglobin A Mutant Alpha H58W Deoxy-Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Hemoglobin A Mutant Alpha H58W Deoxy-Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:15.1 occ:1.00 FE B:HEM147 0.0 15.1 1.0 HE2 B:HIS92 1.3 19.5 1.0 NC B:HEM147 2.0 11.7 1.0 ND B:HEM147 2.1 14.4 1.0 NA B:HEM147 2.1 12.0 1.0 NB B:HEM147 2.1 13.6 1.0 NE2 B:HIS92 2.2 16.2 1.0 C1D B:HEM147 3.0 15.1 1.0 C1C B:HEM147 3.0 11.8 1.0 C4C B:HEM147 3.1 12.3 1.0 C4D B:HEM147 3.1 13.1 1.0 C1A B:HEM147 3.1 14.5 1.0 C4B B:HEM147 3.1 13.8 1.0 C4A B:HEM147 3.1 12.9 1.0 CE1 B:HIS92 3.1 14.4 1.0 C1B B:HEM147 3.1 12.3 1.0 HG22 B:VAL67 3.2 17.8 1.0 CD2 B:HIS92 3.2 14.8 1.0 HE1 B:HIS92 3.3 17.3 1.0 HD2 B:HIS92 3.4 17.8 1.0 CHD B:HEM147 3.4 15.0 1.0 CHC B:HEM147 3.4 13.7 1.0 CHA B:HEM147 3.5 17.1 1.0 CHB B:HEM147 3.5 12.4 1.0 HE2 B:HIS63 3.6 23.5 1.0 HG21 B:VAL67 3.9 17.8 1.0 CG2 B:VAL67 3.9 14.9 1.0 HE1 B:HIS63 4.0 25.4 1.0 HE1 B:PHE103 4.2 16.2 1.0 NE2 B:HIS63 4.2 19.6 1.0 C2C B:HEM147 4.3 13.2 1.0 C3C B:HEM147 4.3 12.6 1.0 C2D B:HEM147 4.3 15.4 1.0 ND1 B:HIS92 4.3 14.8 1.0 C3D B:HEM147 4.3 14.5 1.0 HHD B:HEM147 4.3 18.0 1.0 C2A B:HEM147 4.3 15.3 1.0 C3B B:HEM147 4.3 14.3 1.0 C3A B:HEM147 4.3 15.0 1.0 CG B:HIS92 4.3 14.1 1.0 C2B B:HEM147 4.4 14.0 1.0 HG23 B:VAL67 4.4 17.8 1.0 HHA B:HEM147 4.4 20.5 1.0 HHC B:HEM147 4.4 16.4 1.0 CE1 B:HIS63 4.4 21.2 1.0 HD13 B:LEU96 4.4 19.6 1.0 HHB B:HEM147 4.5 14.8 1.0 HD12 B:LEU96 4.7 19.6 1.0 HG13 B:VAL67 4.7 20.7 1.0 HG21 B:VAL98 4.8 19.7 1.0 CD1 B:LEU96 4.9 16.3 1.0

Iron binding site 3 out of 4 in the Human Hemoglobin A Mutant Alpha H58W Deoxy-Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Human Hemoglobin A Mutant Alpha H58W Deoxy-Form within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:14.2 occ:1.00 FE C:HEM142 0.0 14.2 1.0 HE2 C:HIS87 1.4 15.0 1.0 NB C:HEM142 2.1 12.0 1.0 NA C:HEM142 2.1 16.2 1.0 NC C:HEM142 2.1 11.4 1.0 ND C:HEM142 2.1 14.3 1.0 NE2 C:HIS87 2.2 12.5 1.0 CE1 C:HIS87 3.0 12.9 1.0 C1B C:HEM142 3.1 13.6 1.0 HE1 C:HIS87 3.1 15.5 1.0 C4B C:HEM142 3.1 13.2 1.0 C4D C:HEM142 3.1 13.0 1.0 C4A C:HEM142 3.1 15.1 1.0 C1C C:HEM142 3.1 10.7 1.0 C1A C:HEM142 3.1 11.8 1.0 C4C C:HEM142 3.2 9.5 1.0 C1D C:HEM142 3.2 15.6 1.0 CD2 C:HIS87 3.3 12.2 1.0 HE1 C:TRP58 3.4 19.9 1.0 HZ2 C:TRP58 3.4 20.5 1.0 CHB C:HEM142 3.4 14.7 1.0 CHA C:HEM142 3.5 13.1 1.0 CHC C:HEM142 3.5 14.9 1.0 CHD C:HEM142 3.5 11.2 1.0 HD2 C:HIS87 3.6 14.7 1.0 HD13 C:LEU91 3.9 16.1 1.0 NE1 C:TRP58 4.0 16.5 1.0 CZ2 C:TRP58 4.1 17.1 1.0 ND1 C:HIS87 4.2 14.5 1.0 HD12 C:LEU91 4.2 16.1 1.0 C2B C:HEM142 4.3 14.8 1.0 C3B C:HEM142 4.3 14.0 1.0 HG22 C:VAL62 4.3 23.4 1.0 C2C C:HEM142 4.3 11.7 1.0 C3D C:HEM142 4.3 12.9 1.0 C3A C:HEM142 4.3 15.8 1.0 C2A C:HEM142 4.4 11.8 1.0 C2D C:HEM142 4.4 15.3 1.0 C3C C:HEM142 4.4 13.2 1.0 CG C:HIS87 4.4 12.6 1.0 CD1 C:LEU91 4.4 13.4 1.0 CE2 C:TRP58 4.4 14.1 1.0 HHC C:HEM142 4.4 17.9 1.0 HHA C:HEM142 4.4 15.7 1.0 HHB C:HEM142 4.4 17.6 1.0 HD11 C:LEU91 4.5 16.1 1.0 HHD C:HEM142 4.5 13.4 1.0 HG21 C:VAL93 4.8 16.9 1.0 HG21 C:VAL62 4.9 23.4 1.0 HD1 C:HIS87 4.9 17.4 1.0 CG2 C:VAL62 5.0 19.5 1.0

Iron binding site 4 out of 4 in the Human Hemoglobin A Mutant Alpha H58W Deoxy-Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Human Hemoglobin A Mutant Alpha H58W Deoxy-Form within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:16.1 occ:1.00 FE D:HEM147 0.0 16.1 1.0 HE2 D:HIS92 1.3 18.4 1.0 NC D:HEM147 2.0 14.1 1.0 ND D:HEM147 2.0 13.9 1.0 NA D:HEM147 2.1 13.6 1.0 NB D:HEM147 2.1 14.5 1.0 NE2 D:HIS92 2.2 15.3 1.0 C1D D:HEM147 3.0 15.2 1.0 C4C D:HEM147 3.0 15.5 1.0 C1C D:HEM147 3.1 13.5 1.0 C4A D:HEM147 3.1 14.6 1.0 C1B D:HEM147 3.1 14.6 1.0 CE1 D:HIS92 3.1 14.3 1.0 C4B D:HEM147 3.1 14.9 1.0 C1A D:HEM147 3.1 17.3 1.0 C4D D:HEM147 3.1 15.9 1.0 HE1 D:HIS92 3.2 17.2 1.0 HG22 D:VAL67 3.2 20.4 1.0 CD2 D:HIS92 3.3 13.7 1.0 CHD D:HEM147 3.3 14.3 1.0 CHB D:HEM147 3.4 13.7 1.0 HE2 D:HIS63 3.4 20.5 1.0 CHC D:HEM147 3.5 14.4 1.0 CHA D:HEM147 3.5 16.8 1.0 HD2 D:HIS92 3.5 16.4 1.0 HG21 D:VAL67 4.0 20.4 1.0 CG2 D:VAL67 4.0 17.0 1.0 NE2 D:HIS63 4.2 17.1 1.0 C3C D:HEM147 4.3 16.9 1.0 ND1 D:HIS92 4.3 14.8 1.0 C2C D:HEM147 4.3 16.9 1.0 C2D D:HEM147 4.3 19.6 1.0 C2B D:HEM147 4.3 13.9 1.0 C3B D:HEM147 4.3 14.1 1.0 C3D D:HEM147 4.3 16.2 1.0 C2A D:HEM147 4.3 14.0 1.0 C3A D:HEM147 4.3 16.8 1.0 HHD D:HEM147 4.3 17.2 1.0 HE1 D:PHE103 4.4 20.9 1.0 CG D:HIS92 4.4 13.7 1.0 HHB D:HEM147 4.4 16.5 1.0 HHC D:HEM147 4.4 17.3 1.0 HHA D:HEM147 4.4 20.1 1.0 HD13 D:LEU96 4.4 18.2 1.0 HG23 D:VAL67 4.5 20.4 1.0 HG13 D:VAL67 4.6 19.4 1.0 HE1 D:HIS63 4.6 24.0 1.0 HD12 D:LEU96 4.6 18.2 1.0 CE1 D:HIS63 4.8 20.0 1.0 CD1 D:LEU96 4.9 15.2 1.0 HG21 D:VAL98 5.0 18.1 1.0 HD11 D:LEU96 5.0 18.2 1.0

I.Birukou, J.Soman, J.S.Olson. Blocking the Gate to Ligand Entry in Human Hemoglobin. J.Biol.Chem. V. 286 10515 2011.
ISSN: ISSN 0021-9258
PubMed: 21193395
DOI: 10.1074/JBC.M110.176271