Iron in PDB 3szk: Crystal Structure of Human Methaemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus

The structure of Crystal Structure of Human Methaemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus, PDB code: 3szk was solved by D.A.Jacques, K.K.Kumar, 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)	48.59 / 3.01
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.880, 123.206, 143.933, 90.00, 90.00, 90.00
R / Rfree (%)	24.5 / 27.5

The binding sites of Iron atom in the Crystal Structure of Human Methaemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus (pdb code 3szk). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Human Methaemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus, PDB code: 3szk:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Human Methaemoglobin 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 Crystal Structure of Human Methaemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe142 b:9.2 occ:0.97 FE D:HEM142 0.0 9.2 1.0 NC D:HEM142 2.0 9.1 1.0 NA D:HEM142 2.1 4.5 1.0 NB D:HEM142 2.1 14.5 1.0 ND D:HEM142 2.1 13.5 1.0 NE2 D:HIS87 2.3 25.8 1.0 C4C D:HEM142 3.1 10.8 1.0 C1C D:HEM142 3.1 11.6 1.0 C1A D:HEM142 3.1 2.2 1.0 C4A D:HEM142 3.1 15.4 1.0 C4B D:HEM142 3.1 9.2 1.0 C1B D:HEM142 3.1 21.4 1.0 C1D D:HEM142 3.1 18.6 1.0 C4D D:HEM142 3.1 11.9 1.0 CE1 D:HIS87 3.1 46.5 1.0 CD2 D:HIS87 3.4 44.5 1.0 CHD D:HEM142 3.4 12.4 1.0 CHA D:HEM142 3.4 8.2 1.0 CHC D:HEM142 3.4 13.1 1.0 CHB D:HEM142 3.5 20.9 1.0 NE2 D:HIS58 4.2 64.6 1.0 C2C D:HEM142 4.3 15.5 1.0 C3C D:HEM142 4.3 14.2 1.0 C2A D:HEM142 4.3 16.2 1.0 C3A D:HEM142 4.3 22.8 1.0 C3B D:HEM142 4.3 11.0 1.0 C2B D:HEM142 4.3 17.2 1.0 ND1 D:HIS87 4.3 47.4 1.0 C2D D:HEM142 4.3 11.2 1.0 C3D D:HEM142 4.3 12.8 1.0 CG D:HIS87 4.5 43.1 1.0 CG2 D:VAL62 4.9 58.7 1.0 CE1 D:HIS58 4.9 63.1 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Human Methaemoglobin 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 Crystal Structure of Human Methaemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:23.6 occ:1.00 FE B:HEM147 0.0 23.6 1.0 NC B:HEM147 2.1 22.6 1.0 NA B:HEM147 2.1 27.6 1.0 NB B:HEM147 2.1 19.1 1.0 ND B:HEM147 2.1 27.2 1.0 NE2 B:HIS92 2.2 42.2 1.0 C4C B:HEM147 3.1 22.4 1.0 C4A B:HEM147 3.1 30.1 1.0 C1A B:HEM147 3.1 30.9 1.0 C1C B:HEM147 3.1 17.6 1.0 C4B B:HEM147 3.1 14.6 1.0 C1B B:HEM147 3.1 23.9 1.0 C4D B:HEM147 3.1 34.5 1.0 C1D B:HEM147 3.1 25.4 1.0 CD2 B:HIS92 3.1 50.8 1.0 CE1 B:HIS92 3.3 61.9 1.0 CHA B:HEM147 3.4 30.9 1.0 CHD B:HEM147 3.4 27.7 1.0 CHB B:HEM147 3.4 26.5 1.0 CHC B:HEM147 3.4 12.5 1.0 NE2 B:HIS63 4.3 59.4 1.0 C3C B:HEM147 4.3 19.2 1.0 C2C B:HEM147 4.3 17.6 1.0 C3B B:HEM147 4.3 18.6 1.0 C3A B:HEM147 4.3 32.0 1.0 C2B B:HEM147 4.3 19.1 1.0 C2A B:HEM147 4.3 29.1 1.0 CG B:HIS92 4.3 57.6 1.0 C2D B:HEM147 4.3 32.5 1.0 C3D B:HEM147 4.3 37.7 1.0 ND1 B:HIS92 4.4 60.4 1.0 CE1 B:HIS63 5.0 65.9 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Human Methaemoglobin 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 3 of Crystal Structure of Human Methaemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe147 b:23.8 occ:1.00 FE E:HEM147 0.0 23.8 1.0 NC E:HEM147 2.1 19.6 1.0 NA E:HEM147 2.1 25.2 1.0 NB E:HEM147 2.1 16.5 1.0 ND E:HEM147 2.1 27.9 1.0 NE2 E:HIS92 2.3 70.1 1.0 C4C E:HEM147 3.1 23.2 1.0 C1C E:HEM147 3.1 26.3 1.0 C4A E:HEM147 3.1 27.2 1.0 C1A E:HEM147 3.1 28.8 1.0 C4B E:HEM147 3.1 13.5 1.0 C1B E:HEM147 3.1 13.0 1.0 C1D E:HEM147 3.1 33.1 1.0 C4D E:HEM147 3.1 28.1 1.0 CD2 E:HIS92 3.2 78.9 1.0 CE1 E:HIS92 3.4 84.3 1.0 CHD E:HEM147 3.4 29.3 1.0 CHA E:HEM147 3.4 25.7 1.0 CHB E:HEM147 3.5 17.4 1.0 CHC E:HEM147 3.5 26.0 1.0 CE1 E:HIS63 4.1 0.2 1.0 C3C E:HEM147 4.3 27.0 1.0 C2C E:HEM147 4.3 24.4 1.0 C3A E:HEM147 4.3 34.0 1.0 C2A E:HEM147 4.3 31.6 1.0 C3B E:HEM147 4.3 4.2 1.0 C2B E:HEM147 4.3 3.3 1.0 C2D E:HEM147 4.3 34.1 1.0 C3D E:HEM147 4.3 34.9 1.0 CG E:HIS92 4.4 86.2 1.0 ND1 E:HIS92 4.5 85.8 1.0 NE2 E:HIS63 4.5 0.1 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Human Methaemoglobin 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 4 of Crystal Structure of Human Methaemoglobin Complexed with the First Neat Domain of Isdh From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:12.7 occ:0.94 FE A:HEM142 0.0 12.7 0.9 NC A:HEM142 2.0 10.3 1.0 NB A:HEM142 2.1 11.4 1.0 NA A:HEM142 2.1 18.3 1.0 ND A:HEM142 2.1 15.1 1.0 NE2 A:HIS87 2.3 26.7 1.0 C4C A:HEM142 3.1 20.8 1.0 C1C A:HEM142 3.1 15.9 1.0 C4B A:HEM142 3.1 15.3 1.0 C1B A:HEM142 3.1 25.9 1.0 C4A A:HEM142 3.1 18.2 1.0 C1A A:HEM142 3.1 10.8 1.0 C1D A:HEM142 3.1 19.9 1.0 C4D A:HEM142 3.1 21.6 1.0 CE1 A:HIS87 3.2 42.4 1.0 CD2 A:HIS87 3.4 37.2 1.0 CHD A:HEM142 3.4 14.2 1.0 CHC A:HEM142 3.4 18.4 1.0 CHB A:HEM142 3.4 24.9 1.0 CHA A:HEM142 3.5 19.4 1.0 NE2 A:HIS58 4.2 45.1 1.0 C3C A:HEM142 4.3 21.1 1.0 C2C A:HEM142 4.3 14.1 1.0 C3B A:HEM142 4.3 15.3 1.0 C2B A:HEM142 4.3 12.5 1.0 C3A A:HEM142 4.3 27.0 1.0 C2A A:HEM142 4.3 19.1 1.0 ND1 A:HIS87 4.3 45.2 1.0 C2D A:HEM142 4.3 20.8 1.0 C3D A:HEM142 4.3 18.5 1.0 CG A:HIS87 4.5 38.6 1.0 CG2 A:VAL62 4.9 29.7 1.0

K.Krishna Kumar, D.A.Jacques, G.Pishchany, T.Caradoc-Davies, T.Spirig, G.R.Malmirchegini, D.B.Langley, C.F.Dickson, J.P.Mackay, R.T.Clubb, E.P.Skaar, J.M.Guss, D.A.Gell. Structural Basis For Hemoglobin Capture By Staphylococcus Aureus Cell-Surface Protein, Isdh J.Biol.Chem. V. 286 38439 2011.
ISSN: ISSN 0021-9258
PubMed: 21917915
DOI: 10.1074/JBC.M111.287300