Iron in PDB 6m9a: Bordetella Pertussis Globin Coupled Sensor Regulatory Domain (Bpegreg)

All present enzymatic activity of Bordetella Pertussis Globin Coupled Sensor Regulatory Domain (Bpegreg):
2.7.7.65;

The structure of Bordetella Pertussis Globin Coupled Sensor Regulatory Domain (Bpegreg), PDB code: 6m9a was solved by S.R.Rivera, E.D.Hoffer, C.M.Dunham, E.E.Weinert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.63 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	145.160, 49.640, 68.140, 90.00, 110.58, 90.00
R / Rfree (%)	16.1 / 22.7

The structure of Bordetella Pertussis Globin Coupled Sensor Regulatory Domain (Bpegreg) also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Iron atom in the Bordetella Pertussis Globin Coupled Sensor Regulatory Domain (Bpegreg) (pdb code 6m9a). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Bordetella Pertussis Globin Coupled Sensor Regulatory Domain (Bpegreg), PDB code: 6m9a:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Bordetella Pertussis Globin Coupled Sensor Regulatory Domain (Bpegreg)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Bordetella Pertussis Globin Coupled Sensor Regulatory Domain (Bpegreg) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe200 b:33.8 occ:1.00 FE A:HEM200 0.0 33.8 1.0 O1 A:PEO201 1.8 28.4 1.0 NA A:HEM200 2.0 36.1 1.0 NC A:HEM200 2.0 33.1 1.0 NB A:HEM200 2.1 28.8 1.0 ND A:HEM200 2.1 40.0 1.0 NE2 A:HIS109 2.1 40.6 1.0 O2 A:PEO201 2.6 49.0 1.0 CE1 A:HIS109 2.9 42.4 1.0 C4A A:HEM200 3.0 34.8 1.0 C1A A:HEM200 3.0 34.2 1.0 C1C A:HEM200 3.0 34.9 1.0 C4C A:HEM200 3.0 36.7 1.0 C1B A:HEM200 3.1 31.9 1.0 C4B A:HEM200 3.1 29.3 1.0 C4D A:HEM200 3.1 37.9 1.0 C1D A:HEM200 3.1 34.8 1.0 CD2 A:HIS109 3.2 41.9 1.0 CHB A:HEM200 3.4 31.2 1.0 CHA A:HEM200 3.4 29.1 1.0 CHD A:HEM200 3.4 32.1 1.0 CHC A:HEM200 3.4 29.0 1.0 ND1 A:HIS109 4.1 45.1 1.0 C3A A:HEM200 4.2 31.6 1.0 C2A A:HEM200 4.2 40.6 1.0 C2C A:HEM200 4.3 32.2 1.0 C3C A:HEM200 4.3 33.4 1.0 CG A:HIS109 4.3 41.5 1.0 C2D A:HEM200 4.3 36.0 1.0 C3D A:HEM200 4.3 40.7 1.0 C2B A:HEM200 4.3 30.2 1.0 C3B A:HEM200 4.3 31.6 1.0 OH A:TYR53 4.5 31.1 1.0 O A:HOH344 4.7 38.1 1.0

Iron binding site 2 out of 3 in the Bordetella Pertussis Globin Coupled Sensor Regulatory Domain (Bpegreg)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Bordetella Pertussis Globin Coupled Sensor Regulatory Domain (Bpegreg) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe200 b:40.6 occ:1.00 FE B:HEM200 0.0 40.6 1.0 O1 B:PEO201 1.9 30.1 1.0 NE2 B:HIS109 1.9 49.4 1.0 NB B:HEM200 2.0 51.7 1.0 NA B:HEM200 2.0 58.0 1.0 ND B:HEM200 2.1 56.9 1.0 NC B:HEM200 2.1 46.7 1.0 CE1 B:HIS109 2.8 55.9 1.0 O2 B:PEO201 2.9 55.5 1.0 CD2 B:HIS109 3.0 56.5 1.0 C1B B:HEM200 3.0 48.3 1.0 C4A B:HEM200 3.0 55.3 1.0 C4D B:HEM200 3.1 61.9 1.0 C1D B:HEM200 3.1 60.2 1.0 C1A B:HEM200 3.1 64.0 1.0 C4B B:HEM200 3.1 50.0 1.0 C1C B:HEM200 3.1 42.6 1.0 C4C B:HEM200 3.1 50.3 1.0 CHB B:HEM200 3.4 53.0 1.0 CHA B:HEM200 3.4 62.0 1.0 CHD B:HEM200 3.4 54.0 1.0 CHC B:HEM200 3.5 48.0 1.0 ND1 B:HIS109 3.9 55.7 1.0 CG B:HIS109 4.0 56.2 1.0 C3A B:HEM200 4.3 57.9 1.0 C2B B:HEM200 4.3 43.3 1.0 C2D B:HEM200 4.3 65.5 1.0 C2A B:HEM200 4.3 63.1 1.0 C3D B:HEM200 4.3 65.1 1.0 C3B B:HEM200 4.3 43.8 1.0 C2C B:HEM200 4.3 52.3 1.0 C3C B:HEM200 4.3 56.3 1.0 CD2 B:LEU75 4.7 57.4 1.0 O B:HOH303 4.8 56.6 1.0 OH B:TYR53 4.9 48.8 1.0

Iron binding site 3 out of 3 in the Bordetella Pertussis Globin Coupled Sensor Regulatory Domain (Bpegreg)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Bordetella Pertussis Globin Coupled Sensor Regulatory Domain (Bpegreg) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe200 b:38.0 occ:1.00 FE C:HEM200 0.0 38.0 1.0 ND C:HEM200 2.0 50.1 1.0 NA C:HEM200 2.0 47.7 1.0 NE2 C:HIS109 2.0 44.1 1.0 NC C:HEM200 2.1 40.2 1.0 O C:HOH326 2.1 44.0 1.0 NB C:HEM200 2.1 44.5 1.0 C4D C:HEM200 3.0 48.1 1.0 CE1 C:HIS109 3.0 49.6 1.0 C1A C:HEM200 3.0 47.8 1.0 C1D C:HEM200 3.0 42.1 1.0 C4A C:HEM200 3.0 41.1 1.0 C4C C:HEM200 3.1 44.2 1.0 CD2 C:HIS109 3.1 49.6 1.0 C1B C:HEM200 3.1 33.5 1.0 C1C C:HEM200 3.1 44.0 1.0 C4B C:HEM200 3.2 40.4 1.0 CHA C:HEM200 3.3 50.5 1.0 CHD C:HEM200 3.4 47.7 1.0 CHB C:HEM200 3.4 35.1 1.0 CHC C:HEM200 3.5 39.5 1.0 ND1 C:HIS109 4.1 46.8 1.0 C3D C:HEM200 4.2 50.4 1.0 C2D C:HEM200 4.2 47.2 1.0 C2A C:HEM200 4.2 40.9 1.0 CG C:HIS109 4.2 50.3 1.0 O C:HOH306 4.2 44.0 1.0 C3A C:HEM200 4.2 40.9 1.0 C3C C:HEM200 4.3 41.5 1.0 C2C C:HEM200 4.3 42.2 1.0 C2B C:HEM200 4.3 37.9 1.0 C3B C:HEM200 4.4 36.0 1.0 OH C:TYR53 4.7 40.2 1.0 CD1 C:LEU75 4.9 51.4 1.0 CD2 C:LEU75 5.0 41.3 1.0

S.Rivera, P.G.Young, E.D.Hoffer, G.E.Vansuch, C.L.Metzler, C.M.Dunham, E.E.Weinert. Structural Insights Into Oxygen-Dependent Signal Transduction Within Globin Coupled Sensors. Inorg Chem V. 57 14386 2018.
ISSN: ISSN 1520-510X
PubMed: 30378421
DOI: 10.1021/ACS.INORGCHEM.8B02584