Iron in PDB 6nx0: Crystal Structure of the Diheme Peroxidase Btha From Burkholderia Thailandensis E264

The structure of Crystal Structure of the Diheme Peroxidase Btha From Burkholderia Thailandensis E264, PDB code: 6nx0 was solved by S.E.Cohen, C.L.Drennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.92 / 1.54
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.210, 84.776, 95.831, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 18

The structure of Crystal Structure of the Diheme Peroxidase Btha From Burkholderia Thailandensis E264 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Crystal Structure of the Diheme Peroxidase Btha From Burkholderia Thailandensis E264 (pdb code 6nx0). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of the Diheme Peroxidase Btha From Burkholderia Thailandensis E264, PDB code: 6nx0:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of the Diheme Peroxidase Btha From Burkholderia Thailandensis E264


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 the Diheme Peroxidase Btha From Burkholderia Thailandensis E264 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:9.1 occ:1.00 FE A:HEC601 0.0 9.1 1.0 NB A:HEC601 2.0 8.9 1.0 ND A:HEC601 2.0 8.4 1.0 NA A:HEC601 2.0 8.0 1.0 NC A:HEC601 2.0 7.9 1.0 NE2 A:HIS192 2.2 10.6 1.0 O A:HOH773 2.2 21.8 1.0 C4A A:HEC601 3.0 8.1 1.0 C1B A:HEC601 3.0 9.3 1.0 C1D A:HEC601 3.1 8.4 1.0 C1C A:HEC601 3.1 7.3 1.0 C4D A:HEC601 3.1 8.5 1.0 C4C A:HEC601 3.1 8.2 1.0 C1A A:HEC601 3.1 8.7 1.0 C4B A:HEC601 3.1 8.7 1.0 CD2 A:HIS192 3.1 8.6 1.0 CE1 A:HIS192 3.2 10.2 1.0 HD2 A:HIS192 3.3 10.3 1.0 HE1 A:HIS192 3.4 12.3 1.0 CHB A:HEC601 3.4 9.8 1.0 CHC A:HEC601 3.4 8.1 1.0 CHD A:HEC601 3.4 10.4 1.0 CHA A:HEC601 3.5 8.8 1.0 HE22 A:GLN267 3.5 15.8 1.0 HG3 A:PRO271 3.8 14.5 1.0 O A:HOH726 4.0 16.8 1.0 HB3 A:PRO271 4.1 14.0 1.0 NE2 A:GLN267 4.1 13.2 1.0 C3A A:HEC601 4.2 7.5 1.0 C2C A:HEC601 4.3 9.9 1.0 C2B A:HEC601 4.3 10.0 1.0 ND1 A:HIS192 4.3 8.8 1.0 CG A:HIS192 4.3 8.5 1.0 C2D A:HEC601 4.3 7.2 1.0 C2A A:HEC601 4.3 7.2 1.0 HE21 A:GLN267 4.3 15.8 1.0 C3C A:HEC601 4.3 9.0 1.0 C3D A:HEC601 4.3 9.6 1.0 C3B A:HEC601 4.3 8.5 1.0 HD21 A:LEU229 4.3 11.4 1.0 HHB A:HEC601 4.4 11.8 1.0 HD11 A:LEU229 4.4 13.6 1.0 HHC A:HEC601 4.4 9.8 1.0 HHD A:HEC601 4.4 12.6 1.0 HHA A:HEC601 4.4 10.6 1.0 HB1 A:ALA226 4.6 11.2 1.0 CG A:PRO271 4.6 12.1 1.0 HB2 A:CYS191 4.6 13.8 1.0 HD3 A:PRO271 4.7 11.8 1.0 CB A:PRO271 4.8 11.7 1.0 HE1 A:PHE256 4.9 16.7 1.0 HD2 A:PRO227 4.9 14.4 1.0

Iron binding site 2 out of 2 in the Crystal Structure of the Diheme Peroxidase Btha From Burkholderia Thailandensis E264


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 the Diheme Peroxidase Btha From Burkholderia Thailandensis E264 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:10.0 occ:1.00 FE A:HEC602 0.0 10.0 1.0 OH A:TYR463 2.0 11.2 1.0 ND A:HEC602 2.0 9.2 1.0 NB A:HEC602 2.0 9.1 1.0 NC A:HEC602 2.0 8.2 1.0 NA A:HEC602 2.0 9.0 1.0 NE2 A:HIS371 2.1 11.2 1.0 CZ A:TYR463 2.9 10.4 1.0 C1D A:HEC602 3.0 10.2 1.0 C4C A:HEC602 3.0 11.4 1.0 C4D A:HEC602 3.0 11.1 1.0 C4A A:HEC602 3.0 9.9 1.0 C1C A:HEC602 3.0 10.0 1.0 C1A A:HEC602 3.0 9.8 1.0 C1B A:HEC602 3.0 9.7 1.0 C4B A:HEC602 3.1 10.8 1.0 CD2 A:HIS371 3.1 9.1 1.0 CE1 A:HIS371 3.1 8.2 1.0 HD2 A:HIS371 3.2 11.0 1.0 HE1 A:HIS371 3.3 9.9 1.0 CHD A:HEC602 3.4 11.2 1.0 CHA A:HEC602 3.4 9.9 1.0 CHC A:HEC602 3.4 10.2 1.0 CHB A:HEC602 3.4 10.5 1.0 HE2 A:TYR463 3.6 14.7 1.0 CE2 A:TYR463 3.6 12.2 1.0 CE1 A:TYR463 3.7 11.2 1.0 HE1 A:TYR463 3.7 13.4 1.0 HD13 A:ILE393 4.0 14.1 1.0 ND1 A:HIS371 4.2 9.4 1.0 CG A:HIS371 4.2 9.0 1.0 C2D A:HEC602 4.2 11.4 1.0 C2C A:HEC602 4.2 11.2 1.0 C3A A:HEC602 4.2 10.9 1.0 C3C A:HEC602 4.2 11.9 1.0 C2A A:HEC602 4.2 9.3 1.0 C3D A:HEC602 4.2 10.6 1.0 C2B A:HEC602 4.3 10.3 1.0 C3B A:HEC602 4.3 9.4 1.0 HHD A:HEC602 4.4 13.5 1.0 HHA A:HEC602 4.4 11.9 1.0 HHC A:HEC602 4.4 12.2 1.0 HHB A:HEC602 4.4 12.6 1.0 HG23 A:THR435 4.5 11.6 1.0 HE1 A:MET448 4.5 15.4 1.0 HD21 A:LEU438 4.5 15.6 1.0 HD11 A:LEU438 4.6 13.9 1.0 HD2 A:PRO436 4.7 13.8 1.0 CD1 A:ILE393 4.8 11.7 1.0 CD2 A:TYR463 4.8 12.3 1.0 HD12 A:ILE393 4.9 14.1 1.0 CD1 A:TYR463 4.9 12.6 1.0 HG21 A:ILE393 4.9 12.7 1.0 HD11 A:ILE393 5.0 14.1 1.0 HD1 A:HIS371 5.0 11.4 1.0

K.Rizzolo, S.E.Cohen, A.C.Weitz, M.M.Lopez Munoz, M.P.Hendrich, C.L.Drennan, S.J.Elliott. A Widely Distributed Diheme Enzyme From Burkholderia That Displays An Atypically Stable Bis-Fe(IV) State. Nat Commun V. 10 1101 2019.
ISSN: ESSN 2041-1723
PubMed: 30846684
DOI: 10.1038/S41467-019-09020-4