Iron in PDB 7qu4: Recombinant Human Fetal Hemoglobin Mutant - Alpha Subunit Mutations K11E,K56E,N78D,K90E

The structure of Recombinant Human Fetal Hemoglobin Mutant - Alpha Subunit Mutations K11E,K56E,N78D,K90E, PDB code: 7qu4 was solved by K.Kettisen, M.Nyblom, L.Bulow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.95 / 1.66
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	97.45, 189.2, 66.61, 90, 90, 90
R / Rfree (%)	18.2 / 21.9

The binding sites of Iron atom in the Recombinant Human Fetal Hemoglobin Mutant - Alpha Subunit Mutations K11E,K56E,N78D,K90E (pdb code 7qu4). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Recombinant Human Fetal Hemoglobin Mutant - Alpha Subunit Mutations K11E,K56E,N78D,K90E, PDB code: 7qu4:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Recombinant Human Fetal Hemoglobin Mutant - Alpha Subunit Mutations K11E,K56E,N78D,K90E


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Recombinant Human Fetal Hemoglobin Mutant - Alpha Subunit Mutations K11E,K56E,N78D,K90E within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe201 b:21.6 occ:1.00 FE G:HEM201 0.0 21.6 1.0 NC G:HEM201 2.0 20.4 1.0 NA G:HEM201 2.0 21.5 1.0 NB G:HEM201 2.1 21.4 1.0 ND G:HEM201 2.1 20.9 1.0 O G:HOH305 2.1 20.8 1.0 NE2 G:HIS92 2.1 20.1 1.0 C4C G:HEM201 3.0 19.8 1.0 C4A G:HEM201 3.0 22.3 1.0 CE1 G:HIS92 3.0 23.4 1.0 C1D G:HEM201 3.1 20.9 1.0 C1B G:HEM201 3.1 22.2 1.0 C4B G:HEM201 3.1 20.0 1.0 C1C G:HEM201 3.1 19.6 1.0 C1A G:HEM201 3.1 22.5 1.0 C4D G:HEM201 3.1 20.1 1.0 CD2 G:HIS92 3.2 23.1 1.0 CHD G:HEM201 3.4 21.8 1.0 CHB G:HEM201 3.4 22.5 1.0 CHC G:HEM201 3.5 18.7 1.0 CHA G:HEM201 3.5 22.5 1.0 NE2 G:HIS63 4.1 25.1 1.0 ND1 G:HIS92 4.2 24.5 1.0 C3C G:HEM201 4.2 20.7 1.0 C3A G:HEM201 4.3 23.9 1.0 C2C G:HEM201 4.3 17.9 1.0 C2D G:HEM201 4.3 25.4 1.0 C2A G:HEM201 4.3 23.5 1.0 C2B G:HEM201 4.3 20.5 1.0 CG G:HIS92 4.3 22.9 1.0 C3B G:HEM201 4.3 22.7 1.0 C3D G:HEM201 4.3 22.1 1.0 CE1 G:HIS63 4.6 25.2 1.0 CG2 G:VAL67 4.7 23.2 1.0

Iron binding site 2 out of 4 in the Recombinant Human Fetal Hemoglobin Mutant - Alpha Subunit Mutations K11E,K56E,N78D,K90E


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Recombinant Human Fetal Hemoglobin Mutant - Alpha Subunit Mutations K11E,K56E,N78D,K90E within 5.0Å range: probe atom residue distance (Å) B Occ H:Fe201 b:23.5 occ:1.00 FE H:HEM201 0.0 23.5 1.0 NC H:HEM201 2.0 24.2 1.0 ND H:HEM201 2.0 22.2 1.0 NB H:HEM201 2.0 22.4 1.0 NA H:HEM201 2.0 24.8 1.0 O H:HOH306 2.1 23.8 1.0 NE2 H:HIS92 2.2 24.4 1.0 C4B H:HEM201 3.0 23.9 1.0 C1C H:HEM201 3.0 23.5 1.0 C1D H:HEM201 3.1 23.2 1.0 C4C H:HEM201 3.1 23.7 1.0 C1A H:HEM201 3.1 26.9 1.0 C4D H:HEM201 3.1 24.0 1.0 C4A H:HEM201 3.1 25.7 1.0 C1B H:HEM201 3.1 24.3 1.0 CE1 H:HIS92 3.2 24.7 1.0 CD2 H:HIS92 3.2 24.7 1.0 CHC H:HEM201 3.4 23.7 1.0 CHA H:HEM201 3.4 24.5 1.0 CHD H:HEM201 3.4 23.2 1.0 CHB H:HEM201 3.5 24.3 1.0 NE2 H:HIS63 4.1 28.1 1.0 C2D H:HEM201 4.3 24.9 1.0 C2C H:HEM201 4.3 21.2 1.0 C3C H:HEM201 4.3 22.1 1.0 C3D H:HEM201 4.3 24.7 1.0 C2A H:HEM201 4.3 28.1 1.0 C3A H:HEM201 4.3 27.1 1.0 C3B H:HEM201 4.3 24.6 1.0 ND1 H:HIS92 4.3 25.2 1.0 C2B H:HEM201 4.3 26.1 1.0 CG H:HIS92 4.4 22.1 1.0 CG2 H:VAL67 4.6 24.2 1.0 CE1 H:HIS63 4.6 29.9 1.0

Iron binding site 3 out of 4 in the Recombinant Human Fetal Hemoglobin Mutant - Alpha Subunit Mutations K11E,K56E,N78D,K90E


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Recombinant Human Fetal Hemoglobin Mutant - Alpha Subunit Mutations K11E,K56E,N78D,K90E within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:21.7 occ:1.00 FE A:HEM201 0.0 21.7 1.0 NB A:HEM201 2.0 21.6 1.0 ND A:HEM201 2.0 22.5 1.0 NC A:HEM201 2.1 20.0 1.0 NA A:HEM201 2.1 19.7 1.0 O A:HOH305 2.1 20.4 1.0 NE2 A:HIS88 2.2 22.6 1.0 C4B A:HEM201 3.0 19.0 1.0 C1C A:HEM201 3.0 23.2 1.0 C4D A:HEM201 3.1 21.9 1.0 C1B A:HEM201 3.1 22.3 1.0 C4C A:HEM201 3.1 21.7 1.0 C1A A:HEM201 3.1 22.4 1.0 C1D A:HEM201 3.1 20.1 1.0 C4A A:HEM201 3.1 23.5 1.0 CE1 A:HIS88 3.2 22.7 1.0 CD2 A:HIS88 3.2 21.2 1.0 CHC A:HEM201 3.4 22.0 1.0 CHA A:HEM201 3.4 23.7 1.0 CHD A:HEM201 3.5 20.4 1.0 CHB A:HEM201 3.5 22.6 1.0 NE2 A:HIS59 4.0 24.8 1.0 C3B A:HEM201 4.2 20.9 1.0 C2C A:HEM201 4.3 20.9 1.0 C2B A:HEM201 4.3 23.5 1.0 C3C A:HEM201 4.3 19.6 1.0 C3A A:HEM201 4.3 21.0 1.0 C3D A:HEM201 4.3 22.6 1.0 C2D A:HEM201 4.3 22.9 1.0 C2A A:HEM201 4.3 24.2 1.0 ND1 A:HIS88 4.3 22.4 1.0 CG A:HIS88 4.4 23.2 1.0 CE1 A:HIS59 4.5 28.2 1.0 CG2 A:VAL63 4.9 22.1 1.0

Iron binding site 4 out of 4 in the Recombinant Human Fetal Hemoglobin Mutant - Alpha Subunit Mutations K11E,K56E,N78D,K90E


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Recombinant Human Fetal Hemoglobin Mutant - Alpha Subunit Mutations K11E,K56E,N78D,K90E within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:26.1 occ:1.00 FE B:HEM201 0.0 26.1 1.0 NC B:HEM201 2.0 24.6 1.0 ND B:HEM201 2.1 25.5 1.0 NA B:HEM201 2.1 25.2 1.0 NB B:HEM201 2.1 24.7 1.0 NE2 B:HIS88 2.2 24.7 1.0 O B:HOH303 2.2 30.1 1.0 C1C B:HEM201 3.0 25.2 1.0 C4C B:HEM201 3.0 23.6 1.0 C4D B:HEM201 3.1 27.1 1.0 C1D B:HEM201 3.1 25.3 1.0 C1A B:HEM201 3.1 28.3 1.0 C4A B:HEM201 3.1 26.3 1.0 C1B B:HEM201 3.1 24.2 1.0 C4B B:HEM201 3.1 24.0 1.0 CE1 B:HIS88 3.1 24.3 1.0 CD2 B:HIS88 3.2 23.1 1.0 CHC B:HEM201 3.4 24.1 1.0 CHA B:HEM201 3.4 27.8 1.0 CHD B:HEM201 3.4 27.5 1.0 CHB B:HEM201 3.5 27.9 1.0 NE2 B:HIS59 4.1 28.9 1.0 C2C B:HEM201 4.2 23.5 1.0 C3C B:HEM201 4.2 25.3 1.0 ND1 B:HIS88 4.2 24.2 1.0 C3D B:HEM201 4.3 26.4 1.0 C2D B:HEM201 4.3 27.0 1.0 CG B:HIS88 4.3 24.7 1.0 C2A B:HEM201 4.3 27.8 1.0 C3A B:HEM201 4.3 31.4 1.0 C3B B:HEM201 4.3 25.7 1.0 C2B B:HEM201 4.3 24.9 1.0 CE1 B:HIS59 4.5 34.9 1.0 CG2 B:VAL63 4.7 29.1 1.0

K.Kettisen, M.Nyblom, E.Smeds, A.Fago, L.Bulow. Structural and Oxidative Investigation of A Recombinant High-Yielding Fetal Hemoglobin Mutant To Be Published.