Iron in PDB 4kjt: Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with Oxygen

The structure of Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with Oxygen, PDB code: 4kjt was solved by C.Wang, L.Lovelace, L.Lebioda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.05 / 1.44
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.128, 67.782, 68.132, 90.00, 90.00, 90.00
R / Rfree (%)	13.3 / 18

The binding sites of Iron atom in the Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with Oxygen (pdb code 4kjt). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with Oxygen, PDB code: 4kjt:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with Oxygen


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with Oxygen within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:17.0 occ:1.00 FE A:HEM201 0.0 17.0 1.0 ND A:HEM201 1.9 16.8 1.0 NA A:HEM201 2.0 16.1 1.0 NB A:HEM201 2.1 15.3 1.0 NC A:HEM201 2.1 16.9 1.0 NE2 A:HIS89 2.2 18.5 1.0 O1 A:OXY202 2.3 23.8 1.0 C1D A:HEM201 3.0 19.4 1.0 C4D A:HEM201 3.0 18.6 1.0 C1A A:HEM201 3.0 16.6 1.0 C4A A:HEM201 3.1 16.0 1.0 C4B A:HEM201 3.1 14.9 1.0 C4C A:HEM201 3.1 18.0 1.0 C1C A:HEM201 3.1 17.3 1.0 C1B A:HEM201 3.1 13.4 1.0 CE1 A:HIS89 3.1 18.9 1.0 CD2 A:HIS89 3.2 18.0 1.0 CHD A:HEM201 3.4 19.5 1.0 CHA A:HEM201 3.4 18.2 1.0 CHC A:HEM201 3.4 16.9 1.0 CHB A:HEM201 3.5 15.7 1.0 O2 A:OXY202 3.5 32.5 1.0 C2D A:HEM201 4.2 21.7 1.0 C3D A:HEM201 4.3 21.7 1.0 ND1 A:HIS89 4.3 18.1 1.0 C3C A:HEM201 4.3 17.7 1.0 C2A A:HEM201 4.3 16.0 1.0 C3A A:HEM201 4.3 17.2 1.0 CG A:HIS89 4.3 16.7 1.0 C2B A:HEM201 4.3 15.0 1.0 C2C A:HEM201 4.3 17.2 1.0 C3B A:HEM201 4.3 15.7 1.0 CG2 A:VAL59 4.5 15.3 1.0 CE A:MET86 4.8 27.5 1.0 CE1 A:HIS55 4.9 17.7 0.5

Iron binding site 2 out of 2 in the Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with Oxygen


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with Oxygen within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:17.3 occ:1.00 FE B:HEM201 0.0 17.3 1.0 ND B:HEM201 2.0 17.6 1.0 NA B:HEM201 2.0 17.2 1.0 NC B:HEM201 2.0 18.2 1.0 NB B:HEM201 2.1 15.5 1.0 NE2 B:HIS89 2.2 16.3 1.0 O B:HOH301 2.3 24.1 1.0 C1D B:HEM201 3.0 20.7 1.0 C4D B:HEM201 3.0 19.8 1.0 C4C B:HEM201 3.0 18.4 1.0 C1B B:HEM201 3.0 17.0 1.0 C4A B:HEM201 3.0 15.9 1.0 C4B B:HEM201 3.1 15.9 1.0 C1C B:HEM201 3.1 19.0 1.0 C1A B:HEM201 3.1 15.3 1.0 CE1 B:HIS89 3.1 20.4 1.0 CD2 B:HIS89 3.2 17.7 1.0 CHB B:HEM201 3.4 17.5 1.0 CHD B:HEM201 3.4 20.1 1.0 CHC B:HEM201 3.4 16.6 1.0 CHA B:HEM201 3.5 19.5 1.0 C3D B:HEM201 4.2 18.6 1.0 C2C B:HEM201 4.2 18.1 1.0 C3C B:HEM201 4.2 18.8 1.0 C2D B:HEM201 4.3 20.8 1.0 ND1 B:HIS89 4.3 18.4 1.0 C3A B:HEM201 4.3 16.0 1.0 C2B B:HEM201 4.3 15.9 1.0 C2A B:HEM201 4.3 16.8 1.0 C3B B:HEM201 4.3 16.7 1.0 CG B:HIS89 4.3 18.0 1.0 CG2 B:VAL59 4.4 13.8 1.0 NE2 B:HIS55 4.7 12.3 0.5 CE B:MET86 4.9 21.2 1.0

S.Sun, M.Sono, C.Wang, J.Du, L.Lebioda, J.H.Dawson. Influence of Heme Environment Structure on Dioxygen Affinity For the Dual Function Amphitrite Ornata Hemoglobin/Dehaloperoxidase. Insights Into the Evolutional Structure-Function Adaptations. Arch.Biochem.Biophys. V. 545 108 2014.
ISSN: ISSN 0003-9861
PubMed: 24440609
DOI: 10.1016/J.ABB.2014.01.010