Iron in PDB 4ij2: Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh From Staphylococcus Aureus

The structure of Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh From Staphylococcus Aureus, PDB code: 4ij2 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)	29.15 / 4.24
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	132.903, 185.297, 103.205, 90.00, 90.00, 90.00
R / Rfree (%)	29.9 / 31

The binding sites of Iron atom in the Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh From Staphylococcus Aureus (pdb code 4ij2). 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 Methemoglobin in Complex with the Second and Third Neat Domains of Isdh From Staphylococcus Aureus, PDB code: 4ij2:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Methemoglobin in Complex with the Second and Third Neat Domains 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 Methemoglobin in Complex with the Second and Third Neat Domains of Isdh From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:48.8 occ:1.00 FE A:HEM201 0.0 48.8 1.0 NA A:HEM201 2.1 52.3 1.0 NC A:HEM201 2.1 41.8 1.0 ND A:HEM201 2.1 65.9 1.0 NB A:HEM201 2.1 32.1 1.0 NE2 A:HIS87 2.8 47.2 1.0 C1A A:HEM201 3.1 61.3 1.0 C4D A:HEM201 3.1 73.3 1.0 C4C A:HEM201 3.1 52.0 1.0 C1D A:HEM201 3.1 69.3 1.0 C4A A:HEM201 3.1 46.4 1.0 C1C A:HEM201 3.1 35.5 1.0 C4B A:HEM201 3.1 26.6 1.0 C1B A:HEM201 3.1 30.7 1.0 CE1 A:HIS87 3.2 51.3 1.0 CHA A:HEM201 3.4 73.7 1.0 CHD A:HEM201 3.4 61.6 1.0 CHB A:HEM201 3.5 33.6 1.0 CHC A:HEM201 3.5 28.6 1.0 CE1 A:HIS58 3.7 71.7 1.0 NE2 A:HIS58 4.0 63.3 1.0 CD2 A:HIS87 4.0 50.2 1.0 CG2 A:VAL62 4.2 38.0 1.0 C2A A:HEM201 4.3 62.9 1.0 C3A A:HEM201 4.3 56.5 1.0 C3C A:HEM201 4.3 50.1 1.0 C2C A:HEM201 4.3 39.2 1.0 C2D A:HEM201 4.3 83.7 1.0 C3D A:HEM201 4.3 87.8 1.0 C2B A:HEM201 4.3 23.2 1.0 C3B A:HEM201 4.3 20.2 1.0 ND1 A:HIS87 4.5 50.2 1.0 ND1 A:HIS58 4.8 79.7 1.0 CG A:HIS87 4.9 53.6 1.0

Iron binding site 2 out of 4 in the Human Methemoglobin in Complex with the Second and Third Neat Domains 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 Methemoglobin in Complex with the Second and Third Neat Domains of Isdh From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:73.7 occ:1.00 FE B:HEM201 0.0 73.7 1.0 NA B:HEM201 2.1 74.2 1.0 NB B:HEM201 2.1 59.4 1.0 NC B:HEM201 2.1 70.2 1.0 ND B:HEM201 2.1 85.4 1.0 NE2 B:HIS92 2.8 75.0 1.0 C1A B:HEM201 3.1 83.1 1.0 C4D B:HEM201 3.1 92.1 1.0 C4A B:HEM201 3.1 68.4 1.0 C1C B:HEM201 3.1 63.3 1.0 C4B B:HEM201 3.1 57.0 1.0 C1B B:HEM201 3.1 58.4 1.0 C4C B:HEM201 3.1 74.5 1.0 C1D B:HEM201 3.1 88.9 1.0 CE1 B:HIS92 3.2 82.5 1.0 CHA B:HEM201 3.4 89.1 1.0 CHC B:HEM201 3.4 55.7 1.0 CHB B:HEM201 3.5 61.9 1.0 CHD B:HEM201 3.5 80.0 1.0 CG2 B:VAL67 3.8 57.4 1.0 CD2 B:HIS92 4.0 82.3 1.0 NE2 B:HIS63 4.3 82.3 1.0 C2A B:HEM201 4.3 85.8 1.0 C3A B:HEM201 4.3 74.1 1.0 C2C B:HEM201 4.3 64.5 1.0 C2B B:HEM201 4.3 52.8 1.0 C3B B:HEM201 4.3 51.4 1.0 C3C B:HEM201 4.3 69.6 1.0 C3D B:HEM201 4.3 0.7 1.0 C2D B:HEM201 4.4 98.6 1.0 ND1 B:HIS92 4.4 86.3 1.0 CG B:HIS92 4.8 83.9 1.0 CB B:VAL67 4.9 49.6 1.0 CG1 B:VAL67 5.0 45.0 1.0

Iron binding site 3 out of 4 in the Human Methemoglobin in Complex with the Second and Third Neat Domains 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 3 of Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:19.4 occ:1.00 FE C:HEM201 0.0 19.4 1.0 NA C:HEM201 2.0 26.9 1.0 ND C:HEM201 2.1 26.9 1.0 NC C:HEM201 2.1 13.6 1.0 NB C:HEM201 2.1 11.5 1.0 NE2 C:HIS87 2.7 23.2 1.0 C1A C:HEM201 3.1 29.9 1.0 C4D C:HEM201 3.1 33.7 1.0 C4C C:HEM201 3.1 16.9 1.0 C1D C:HEM201 3.1 27.9 1.0 C4A C:HEM201 3.1 26.5 1.0 C1C C:HEM201 3.1 10.3 1.0 C1B C:HEM201 3.1 12.8 1.0 C4B C:HEM201 3.1 8.4 1.0 CE1 C:HIS87 3.1 28.3 1.0 CHA C:HEM201 3.4 36.1 1.0 CHD C:HEM201 3.4 21.4 1.0 CHB C:HEM201 3.5 19.2 1.0 CHC C:HEM201 3.5 8.3 1.0 CE1 C:HIS58 3.8 31.1 1.0 CD2 C:HIS87 3.9 24.4 1.0 NE2 C:HIS58 4.0 23.7 1.0 C2A C:HEM201 4.3 33.8 1.0 C3A C:HEM201 4.3 32.9 1.0 C3D C:HEM201 4.3 43.1 1.0 C3C C:HEM201 4.3 14.5 1.0 C2D C:HEM201 4.3 38.2 1.0 C2C C:HEM201 4.3 11.0 1.0 C2B C:HEM201 4.4 8.6 1.0 C3B C:HEM201 4.4 7.0 1.0 ND1 C:HIS87 4.4 31.3 1.0 CG2 C:VAL62 4.5 12.9 1.0 CG C:HIS87 4.8 29.5 1.0 CD1 C:LEU91 5.0 47.6 1.0

Iron binding site 4 out of 4 in the Human Methemoglobin in Complex with the Second and Third Neat Domains 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 4 of Human Methemoglobin in Complex with the Second and Third Neat Domains of Isdh From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:73.5 occ:1.00 FE D:HEM201 0.0 73.5 1.0 NA D:HEM201 2.1 76.0 1.0 NC D:HEM201 2.1 68.0 1.0 NB D:HEM201 2.1 58.4 1.0 ND D:HEM201 2.1 86.0 1.0 NE2 D:HIS92 2.8 74.3 1.0 C1A D:HEM201 3.1 86.3 1.0 C4A D:HEM201 3.1 71.1 1.0 C1C D:HEM201 3.1 59.9 1.0 C4D D:HEM201 3.1 94.1 1.0 C4B D:HEM201 3.1 54.5 1.0 C4C D:HEM201 3.1 72.4 1.0 C1B D:HEM201 3.1 58.5 1.0 C1D D:HEM201 3.1 89.2 1.0 CE1 D:HIS92 3.1 81.6 1.0 CHA D:HEM201 3.4 92.1 1.0 CHC D:HEM201 3.5 52.0 1.0 CHB D:HEM201 3.5 63.9 1.0 CHD D:HEM201 3.5 79.1 1.0 CD2 D:HIS92 4.0 80.3 1.0 CG2 D:VAL67 4.2 60.8 1.0 C2A D:HEM201 4.3 90.6 1.0 C3A D:HEM201 4.3 78.7 1.0 ND1 D:HIS92 4.3 84.0 1.0 C2C D:HEM201 4.3 60.5 1.0 C3C D:HEM201 4.3 66.6 1.0 C3B D:HEM201 4.3 49.0 1.0 C2B D:HEM201 4.3 52.1 1.0 C3D D:HEM201 4.4 0.4 1.0 C2D D:HEM201 4.4 0.3 1.0 NE2 D:HIS63 4.4 87.4 1.0 CG D:HIS92 4.7 80.6 1.0

C.F.Dickson, K.Krishna Kumar, D.A.Jacques, G.R.Malmirchegini, T.Spirig, J.P.Mackay, R.T.Clubb, J.M.Guss, D.A.Gell. Structure of the Hemoglobin-Isdh Complex Reveals the Molecular Basis of Iron Capture By Staphylococcus Aureus J.Biol.Chem. V. 289 6728 2014.
ISSN: ISSN 0021-9258
PubMed: 24425866
DOI: 10.1074/JBC.M113.545566