Iron in PDB 4jac: Dehaloperoxidase-Hemoglobin T56S

The structure of Dehaloperoxidase-Hemoglobin T56S, PDB code: 4jac was solved by S.Franzen, P.D.Swartz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	17.90 / 1.93
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.453, 67.503, 68.925, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 24.3

The binding sites of Iron atom in the Dehaloperoxidase-Hemoglobin T56S (pdb code 4jac). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Dehaloperoxidase-Hemoglobin T56S, PDB code: 4jac:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Dehaloperoxidase-Hemoglobin T56S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Dehaloperoxidase-Hemoglobin T56S within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:13.7 occ:1.00 FE A:HEM201 0.0 13.7 1.0 NC A:HEM201 2.0 17.2 1.0 NA A:HEM201 2.0 10.0 1.0 ND A:HEM201 2.1 16.0 1.0 NB A:HEM201 2.1 12.0 1.0 N3 A:AZI205 2.3 12.7 1.0 NE2 A:HIS89 2.4 10.9 1.0 C4C A:HEM201 3.0 15.6 1.0 C1D A:HEM201 3.0 14.0 1.0 C1A A:HEM201 3.1 17.7 1.0 C4A A:HEM201 3.1 18.8 1.0 C1C A:HEM201 3.1 8.7 1.0 C4D A:HEM201 3.1 11.6 1.0 C4B A:HEM201 3.1 17.2 1.0 C1B A:HEM201 3.1 11.1 1.0 CD2 A:HIS89 3.3 9.4 1.0 N2 A:AZI205 3.3 28.6 1.0 CHD A:HEM201 3.3 15.4 1.0 CE1 A:HIS89 3.4 13.6 1.0 CHA A:HEM201 3.5 8.1 1.0 CHB A:HEM201 3.5 10.8 1.0 CHC A:HEM201 3.5 12.2 1.0 C3C A:HEM201 4.2 16.0 1.0 C2C A:HEM201 4.3 10.6 1.0 C2A A:HEM201 4.3 17.6 1.0 C3A A:HEM201 4.3 12.1 1.0 N1 A:AZI205 4.3 22.7 1.0 C2D A:HEM201 4.3 12.2 1.0 C3D A:HEM201 4.3 14.7 1.0 C3B A:HEM201 4.4 12.5 1.0 C2B A:HEM201 4.4 14.1 1.0 CG2 A:VAL59 4.4 4.8 1.0 CG A:HIS89 4.4 12.3 1.0 ND1 A:HIS89 4.4 11.3 1.0 CE A:MET86 4.7 8.2 0.6 CE1 A:HIS55 4.7 10.9 1.0 CE A:MET86 4.9 9.1 0.4

Iron binding site 2 out of 2 in the Dehaloperoxidase-Hemoglobin T56S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Dehaloperoxidase-Hemoglobin T56S within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:15.6 occ:1.00 FE B:HEM201 0.0 15.6 1.0 NA B:HEM201 2.0 11.5 1.0 NB B:HEM201 2.0 11.1 1.0 ND B:HEM201 2.1 16.9 1.0 NC B:HEM201 2.1 12.3 1.0 N3 B:AZI202 2.3 13.6 1.0 NE2 B:HIS89 2.4 12.1 1.0 C1A B:HEM201 3.0 14.0 1.0 C4D B:HEM201 3.1 14.3 1.0 C1B B:HEM201 3.1 9.8 1.0 C4B B:HEM201 3.1 7.7 1.0 C4A B:HEM201 3.1 17.8 1.0 C1C B:HEM201 3.1 16.7 1.0 C1D B:HEM201 3.1 15.8 1.0 C4C B:HEM201 3.1 13.3 1.0 N2 B:AZI202 3.2 19.8 1.0 CE1 B:HIS89 3.3 16.4 1.0 CD2 B:HIS89 3.3 18.8 1.0 CHA B:HEM201 3.4 9.0 1.0 CHC B:HEM201 3.4 8.9 1.0 CHB B:HEM201 3.4 12.7 1.0 CHD B:HEM201 3.5 9.6 1.0 N1 B:AZI202 4.2 20.2 1.0 C2A B:HEM201 4.3 17.1 1.0 C3A B:HEM201 4.3 11.9 1.0 C2B B:HEM201 4.3 19.5 1.0 C3B B:HEM201 4.3 11.6 1.0 C3D B:HEM201 4.3 18.8 1.0 C2D B:HEM201 4.3 19.2 1.0 C2C B:HEM201 4.3 12.5 1.0 C3C B:HEM201 4.3 15.2 1.0 CG2 B:VAL59 4.4 7.7 1.0 ND1 B:HIS89 4.4 11.6 1.0 CG B:HIS89 4.5 18.0 1.0 CE1 B:HIS55 4.6 9.7 1.0 CE B:MET86 4.8 12.7 0.9

S.Jiang, I.Wright, P.Swartz, S.Franzen. The Role of T56 in Controlling the Flexibility of the Distal Histidine in Dehaloperoxidase-Hemoglobin From Amphitrite Ornata. Biochim.Biophys.Acta V.1834 2020 2013.
ISSN: ISSN 0006-3002
PubMed: 23792762
DOI: 10.1016/J.BBAPAP.2013.06.005