Iron in PDB 7mnh: V59W Mutant of Dehaloperoxidase A From Amphitrite Ornata Treated with Fluoride

The structure of V59W Mutant of Dehaloperoxidase A From Amphitrite Ornata Treated with Fluoride, PDB code: 7mnh was solved by M.R.Shay, M.K.Thompson, S.Franzen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.26 / 1.24
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.699, 67.254, 69.305, 90, 90, 90
R / Rfree (%)	16.7 / 18.7

The binding sites of Iron atom in the V59W Mutant of Dehaloperoxidase A From Amphitrite Ornata Treated with Fluoride (pdb code 7mnh). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the V59W Mutant of Dehaloperoxidase A From Amphitrite Ornata Treated with Fluoride, PDB code: 7mnh:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the V59W Mutant of Dehaloperoxidase A From Amphitrite Ornata Treated with Fluoride


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of V59W Mutant of Dehaloperoxidase A From Amphitrite Ornata Treated with Fluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:6.1 occ:1.00 FE A:HEM201 0.0 6.1 1.0 ND A:HEM201 2.0 7.0 1.0 O A:HOH311 2.0 30.0 1.0 NA A:HEM201 2.1 6.4 1.0 NB A:HEM201 2.1 5.4 1.0 NC A:HEM201 2.1 6.5 1.0 NE2 A:HIS89 2.1 6.5 1.0 NE1 A:TRP59 2.3 14.2 0.5 CD1 A:TRP59 3.0 16.2 0.5 C4D A:HEM201 3.0 8.0 1.0 C1C A:HEM201 3.0 6.4 1.0 C4B A:HEM201 3.0 5.7 1.0 C1D A:HEM201 3.1 7.3 1.0 C1B A:HEM201 3.1 5.0 1.0 C1A A:HEM201 3.1 7.4 1.0 CE1 A:HIS89 3.1 7.1 1.0 C4A A:HEM201 3.1 5.6 1.0 CE2 A:TRP59 3.1 15.0 0.5 C4C A:HEM201 3.1 6.6 1.0 CD2 A:HIS89 3.1 6.8 1.0 CHA A:HEM201 3.4 8.0 1.0 CHD A:HEM201 3.4 6.9 1.0 CHB A:HEM201 3.4 5.4 1.0 CHC A:HEM201 3.5 6.1 1.0 CZ2 A:TRP59 3.7 16.0 0.5 CG A:TRP59 3.9 13.1 0.5 CD2 A:TRP59 4.0 15.1 0.5 CD2 A:TRP59 4.0 7.9 0.5 CE3 A:TRP59 4.1 9.6 0.5 ND1 A:HIS89 4.2 7.4 1.0 C3A A:HEM201 4.2 6.6 1.0 C2A A:HEM201 4.2 7.2 1.0 C3C A:HEM201 4.3 7.5 1.0 C2C A:HEM201 4.3 6.9 1.0 CG A:HIS89 4.3 7.0 1.0 C3D A:HEM201 4.3 9.7 1.0 C2B A:HEM201 4.3 5.0 1.0 C2D A:HEM201 4.3 8.7 1.0 CZ3 A:TRP59 4.3 10.3 0.5 C3B A:HEM201 4.3 5.1 1.0 CE2 A:TRP59 4.4 7.6 0.5 CG A:TRP59 4.5 5.8 0.5 CH2 A:TRP59 4.7 9.5 0.5 CZ2 A:TRP59 4.7 9.4 0.5 CE A:MET86 4.7 9.0 1.0 NE1 A:TRP59 4.8 7.2 0.5 CD1 A:TRP59 4.8 5.3 0.5 CB A:TRP59 4.8 4.7 0.5 CH2 A:TRP59 4.9 15.7 0.5

Iron binding site 2 out of 2 in the V59W Mutant of Dehaloperoxidase A From Amphitrite Ornata Treated with Fluoride


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of V59W Mutant of Dehaloperoxidase A From Amphitrite Ornata Treated with Fluoride within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:6.1 occ:1.00 FE B:HEM201 0.0 6.1 1.0 ND B:HEM201 2.0 6.4 1.0 NA B:HEM201 2.0 6.4 1.0 NB B:HEM201 2.0 5.5 1.0 O B:HOH301 2.0 30.0 1.0 NC B:HEM201 2.0 6.3 1.0 NE2 B:HIS89 2.1 6.4 1.0 C4D B:HEM201 3.0 7.0 1.0 C4A B:HEM201 3.0 5.8 1.0 C1D B:HEM201 3.0 6.8 1.0 C1A B:HEM201 3.0 7.0 1.0 C1B B:HEM201 3.0 5.2 1.0 C1C B:HEM201 3.0 6.1 1.0 C4C B:HEM201 3.1 6.7 1.0 C4B B:HEM201 3.1 5.9 1.0 CE1 B:HIS89 3.1 7.3 1.0 CD2 B:HIS89 3.1 6.7 1.0 CE2 B:TRP59 3.4 12.6 0.5 CHB B:HEM201 3.4 5.3 1.0 CHD B:HEM201 3.4 6.9 1.0 CHA B:HEM201 3.4 6.8 1.0 CHC B:HEM201 3.4 6.1 1.0 CZ2 B:TRP59 3.6 12.8 0.5 NE1 B:TRP59 3.6 12.9 0.5 CD2 B:TRP59 3.8 12.6 0.5 CD1 B:TRP59 4.1 12.0 0.5 CH2 B:TRP59 4.1 12.0 0.5 C2A B:HEM201 4.2 7.6 1.0 ND1 B:HIS89 4.2 7.0 1.0 CE3 B:TRP59 4.2 13.3 0.5 CG B:TRP59 4.2 10.5 0.5 CD2 B:TRP59 4.3 10.9 0.5 C3C B:HEM201 4.3 7.0 1.0 CG B:HIS89 4.3 7.0 1.0 C3D B:HEM201 4.3 8.5 1.0 C2D B:HEM201 4.3 8.3 1.0 C2B B:HEM201 4.3 5.5 1.0 C3A B:HEM201 4.3 6.7 1.0 C2C B:HEM201 4.3 6.4 1.0 C3B B:HEM201 4.3 5.6 1.0 CE3 B:TRP59 4.4 13.7 0.5 CZ3 B:TRP59 4.5 13.0 0.5 CG B:TRP59 4.6 7.7 0.5 CZ3 B:TRP59 4.6 13.8 0.5 CE2 B:TRP59 4.7 11.5 0.5 CE B:MET86 4.7 9.9 1.0 CB B:TRP59 4.9 6.3 0.5 CH2 B:TRP59 5.0 12.6 0.5

M.K.Thompson, M.R.Shay, R.Dumarieh, R.A.Ghiladi, S.Franzen. A New Inhibition Mechanism in the Multifunctional Catalytic Hemoglobin Dehaloperoxidase As Revealed By the Dhp A(V59W) Mutant: A Spectroscopic and Crystallographic Study J Porphyr Phthalocyanines V. 25 756 2021.
DOI: 10.1142/S1088424621500826