Iron in PDB 4xs0: Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus

The structure of Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus, PDB code: 4xs0 was solved by C.F.Dickson, D.A.Jacques, 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)	33.39 / 2.55
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.219, 92.219, 365.116, 90.00, 90.00, 120.00
R / Rfree (%)	25.9 / 28.7

The structure of Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Iron atom in the Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus (pdb code 4xs0). 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 Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus, PDB code: 4xs0:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) 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 Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:44.8 occ:1.00 FE A:HEM201 0.0 44.8 1.0 NC A:HEM201 2.0 43.3 1.0 NB A:HEM201 2.0 44.6 1.0 NA A:HEM201 2.1 46.3 1.0 ND A:HEM201 2.1 45.0 1.0 O A:HOH301 2.3 36.4 1.0 NE2 A:HIS87 2.5 52.4 1.0 C1C A:HEM201 3.0 42.5 1.0 C4C A:HEM201 3.1 43.1 1.0 C4B A:HEM201 3.1 44.0 1.0 C4D A:HEM201 3.1 45.2 1.0 C1A A:HEM201 3.1 45.9 1.0 C1B A:HEM201 3.1 45.3 1.0 CD2 A:HIS87 3.1 51.4 1.0 C1D A:HEM201 3.1 44.5 1.0 C4A A:HEM201 3.1 46.6 1.0 CHC A:HEM201 3.4 43.0 1.0 CHA A:HEM201 3.4 45.8 1.0 CHD A:HEM201 3.4 43.5 1.0 CHB A:HEM201 3.5 46.6 1.0 CE1 A:HIS87 3.6 52.7 1.0 NE2 A:HIS58 4.2 53.8 1.0 C2C A:HEM201 4.3 42.3 1.0 C3C A:HEM201 4.3 42.1 1.0 C3B A:HEM201 4.3 44.6 1.0 C2B A:HEM201 4.3 44.7 1.0 C2A A:HEM201 4.3 47.6 1.0 C3D A:HEM201 4.3 45.7 1.0 C3A A:HEM201 4.3 47.0 1.0 C2D A:HEM201 4.3 44.7 1.0 CG A:HIS87 4.3 52.3 1.0 ND1 A:HIS87 4.5 53.0 1.0 CE1 A:HIS58 4.6 53.0 1.0 CG2 A:VAL62 4.8 49.2 1.0

Iron binding site 2 out of 2 in the Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) 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 Methemoglobin in Complex with the Second and Third Neat Domains of Isdh(F365Y/A369F/Y642A) From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:54.9 occ:1.00 FE B:HEM201 0.0 54.9 1.0 NA B:HEM201 2.0 56.8 1.0 NC B:HEM201 2.0 54.6 1.0 NB B:HEM201 2.1 55.4 1.0 ND B:HEM201 2.1 57.7 1.0 NE2 B:HIS92 2.4 44.6 1.0 O B:HOH302 2.4 54.8 1.0 C4C B:HEM201 3.1 56.4 1.0 C4A B:HEM201 3.1 57.4 1.0 C1A B:HEM201 3.1 58.8 1.0 C1B B:HEM201 3.1 55.3 1.0 C1C B:HEM201 3.1 54.0 1.0 C4D B:HEM201 3.1 59.0 1.0 C1D B:HEM201 3.1 56.9 1.0 C4B B:HEM201 3.1 53.7 1.0 CD2 B:HIS92 3.2 44.6 1.0 CE1 B:HIS92 3.4 45.8 1.0 CHD B:HEM201 3.4 56.5 1.0 CHB B:HEM201 3.4 57.0 1.0 CHA B:HEM201 3.4 58.9 1.0 CHC B:HEM201 3.4 53.9 1.0 C3C B:HEM201 4.3 55.9 1.0 C3A B:HEM201 4.3 59.3 1.0 C2A B:HEM201 4.3 60.3 1.0 C2B B:HEM201 4.3 54.4 1.0 C2C B:HEM201 4.3 54.2 1.0 C3B B:HEM201 4.3 54.0 1.0 C3D B:HEM201 4.3 60.7 1.0 C2D B:HEM201 4.3 58.6 1.0 NE2 B:HIS63 4.4 60.2 1.0 CG B:HIS92 4.4 44.9 1.0 ND1 B:HIS92 4.5 45.4 1.0 CE1 B:HIS63 4.6 61.9 1.0 CG2 B:VAL67 4.6 64.8 1.0

C.F.Dickson, D.A.Jacques, R.T.Clubb, J.M.Guss, D.A.Gell. The Structure of Haemoglobin Bound to the Haemoglobin Receptor Isdh From Staphylococcus Aureus Shows Disruption of the Native Alpha-Globin Haem Pocket. Acta Crystallogr.,Sect.D V. 71 1295 2015.
ISSN: ESSN 1399-0047
PubMed: 26057669
DOI: 10.1107/S1399004715005817