Iron in PDB 3s48: Human Alpha-Haemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus

The structure of Human Alpha-Haemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus, PDB code: 3s48 was solved by K.K.Kumar, D.A.Jacques, T.T.Caradoc-Davies, J.M.Guss, D.A.Gell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.74 / 3.05
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	115.607, 115.607, 142.333, 90.00, 90.00, 90.00
R / Rfree (%)	24 / 26.8

The binding sites of Iron atom in the Human Alpha-Haemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus (pdb code 3s48). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Human Alpha-Haemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus, PDB code: 3s48:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Human Alpha-Haemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Alpha-Haemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe500 b:79.9 occ:1.00 FE D:HEM500 0.0 79.9 1.0 O D:HOH501 1.9 0.5 1.0 NB D:HEM500 2.1 75.6 1.0 NC D:HEM500 2.1 79.7 1.0 NA D:HEM500 2.1 79.8 1.0 ND D:HEM500 2.1 84.1 1.0 NE2 D:HIS87 2.4 87.9 1.0 C1B D:HEM500 3.1 74.7 1.0 C4C D:HEM500 3.1 82.4 1.0 C4A D:HEM500 3.1 77.9 1.0 C1C D:HEM500 3.1 77.9 1.0 C4B D:HEM500 3.1 74.7 1.0 C1A D:HEM500 3.1 83.1 1.0 C1D D:HEM500 3.1 86.3 1.0 C4D D:HEM500 3.1 86.0 1.0 CD2 D:HIS87 3.3 88.9 1.0 CE1 D:HIS87 3.4 87.1 1.0 CHD D:HEM500 3.4 85.3 1.0 CHB D:HEM500 3.4 75.8 1.0 CHC D:HEM500 3.5 75.9 1.0 CHA D:HEM500 3.5 85.5 1.0 NE2 D:HIS58 4.3 98.9 1.0 C2B D:HEM500 4.3 72.2 1.0 C3C D:HEM500 4.3 81.9 1.0 C2C D:HEM500 4.3 78.9 1.0 C3A D:HEM500 4.3 80.3 1.0 C3B D:HEM500 4.3 72.7 1.0 C2A D:HEM500 4.3 83.8 1.0 C2D D:HEM500 4.3 89.8 1.0 C3D D:HEM500 4.3 89.5 1.0 ND1 D:HIS87 4.5 87.2 1.0 CG D:HIS87 4.5 88.3 1.0 CE1 D:HIS58 4.8 0.4 1.0

Iron binding site 2 out of 2 in the Human Alpha-Haemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Alpha-Haemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe500 b:90.5 occ:1.00 FE C:HEM500 0.0 90.5 1.0 O C:HOH501 1.9 0.7 1.0 NC C:HEM500 2.1 86.5 1.0 NB C:HEM500 2.1 89.9 1.0 NA C:HEM500 2.1 96.1 1.0 ND C:HEM500 2.1 91.9 1.0 NE2 C:HIS87 2.4 0.9 1.0 C4C C:HEM500 3.1 86.0 1.0 C1B C:HEM500 3.1 92.6 1.0 C4A C:HEM500 3.1 98.2 1.0 C1C C:HEM500 3.1 84.8 1.0 C4B C:HEM500 3.1 87.3 1.0 C1A C:HEM500 3.1 99.6 1.0 C1D C:HEM500 3.1 90.3 1.0 C4D C:HEM500 3.1 95.7 1.0 CE1 C:HIS87 3.2 0.4 1.0 CD2 C:HIS87 3.4 0.4 1.0 CHD C:HEM500 3.4 87.6 1.0 CHB C:HEM500 3.4 96.4 1.0 CHC C:HEM500 3.5 85.0 1.0 CHA C:HEM500 3.5 99.1 1.0 C3C C:HEM500 4.3 83.7 1.0 C2B C:HEM500 4.3 91.6 1.0 C3A C:HEM500 4.3 0.3 1.0 C2C C:HEM500 4.3 82.9 1.0 C3B C:HEM500 4.3 88.5 1.0 C2A C:HEM500 4.3 0.5 1.0 NE2 C:HIS58 4.3 99.0 1.0 C2D C:HEM500 4.3 92.3 1.0 C3D C:HEM500 4.3 96.4 1.0 ND1 C:HIS87 4.4 1.0 1.0 CE1 C:HIS58 4.4 0.6 1.0 CG C:HIS87 4.5 0.1 1.0

K.Krishna Kumar, D.A.Jacques, J.M.Guss, D.A.Gell. The Structure of Alpha-Haemoglobin in Complex with A Haemoglobin-Binding Domain From Staphylococcus Aureus Reveals the Elusive Alpha-Haemoglobin Dimerization Interface Acta Crystallogr.,Sect.F V. 70 1032 2014.
ISSN: ISSN 2053-230X
PubMed: 25084376
DOI: 10.1107/S2053230X14012175