Iron in PDB 7kcu: Joint Neutron/X-Ray Structure of Oxyferrous Dehaloperoxidase B

The structure of Joint Neutron/X-Ray Structure of Oxyferrous Dehaloperoxidase B, PDB code: 7kcu was solved by L.M.Carey, R.A.Ghiladi, F.Meilleur, D.Myles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.83, 67.1, 69.04, 90, 90, 90
R / Rfree (%)	24.9 / 30.5

The binding sites of Iron atom in the Joint Neutron/X-Ray Structure of Oxyferrous Dehaloperoxidase B (pdb code 7kcu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Joint Neutron/X-Ray Structure of Oxyferrous Dehaloperoxidase B, PDB code: 7kcu:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Joint Neutron/X-Ray Structure of Oxyferrous Dehaloperoxidase B


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Joint Neutron/X-Ray Structure of Oxyferrous Dehaloperoxidase B within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:36.5 occ:1.00 FE A:HEM201 0.0 36.5 1.0 NC A:HEM201 1.9 26.0 1.0 NA A:HEM201 1.9 26.8 1.0 ND A:HEM201 2.1 31.8 1.0 NB A:HEM201 2.1 28.1 1.0 NE2 A:HIS89 2.2 47.5 1.0 O2 A:OXY202 2.6 39.5 1.0 C1C A:HEM201 2.9 26.7 1.0 C1A A:HEM201 2.9 35.4 1.0 C4A A:HEM201 2.9 35.2 1.0 C4C A:HEM201 3.0 36.8 1.0 CE1 A:HIS89 3.0 41.2 1.0 C4D A:HEM201 3.1 41.7 1.0 C1D A:HEM201 3.1 28.5 1.0 C1B A:HEM201 3.1 23.6 1.0 C4B A:HEM201 3.1 31.6 1.0 HE1 A:HIS89 3.1 41.2 1.0 CD2 A:HIS89 3.2 42.7 1.0 HG22 A:VAL59 3.2 46.7 1.0 CHB A:HEM201 3.4 31.2 1.0 CHA A:HEM201 3.4 41.7 1.0 CHC A:HEM201 3.4 30.5 1.0 HD2 A:HIS89 3.4 38.9 1.0 CHD A:HEM201 3.4 32.6 1.0 O1 A:OXY202 3.8 58.6 1.0 CG2 A:VAL59 4.0 47.1 1.0 HG12 A:VAL59 4.1 31.1 1.0 ND1 A:HIS89 4.1 48.2 1.0 C2A A:HEM201 4.1 36.3 1.0 C3A A:HEM201 4.1 25.4 1.0 C3C A:HEM201 4.2 29.3 1.0 C2C A:HEM201 4.2 20.7 1.0 HG21 A:VAL59 4.2 30.1 1.0 CG A:HIS89 4.3 36.9 1.0 HHD A:HEM201 4.3 31.4 1.0 C2D A:HEM201 4.3 29.7 1.0 C3D A:HEM201 4.3 57.8 1.0 HG23 A:VAL59 4.3 38.9 1.0 HHB A:HEM201 4.3 36.7 1.0 C2B A:HEM201 4.3 30.6 1.0 HHA A:HEM201 4.3 42.7 1.0 HHC A:HEM201 4.3 27.8 1.0 C3B A:HEM201 4.4 22.3 1.0 HE1 A:HIS55 4.5 46.4 1.0 HD12 A:LEU92 4.8 50.5 1.0 DD1 A:HIS89 4.9 41.7 1.0 CG1 A:VAL59 5.0 34.9 1.0 HD11 A:LEU92 5.0 46.4 1.0

Iron binding site 2 out of 2 in the Joint Neutron/X-Ray Structure of Oxyferrous Dehaloperoxidase B


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Joint Neutron/X-Ray Structure of Oxyferrous Dehaloperoxidase B within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:62.5 occ:1.00 FE B:HEM201 0.0 62.5 1.0 ND B:HEM201 1.7 34.5 1.0 NA B:HEM201 1.9 45.1 1.0 NC B:HEM201 2.0 37.8 1.0 NB B:HEM201 2.0 38.7 1.0 NE2 B:HIS89 2.3 72.6 1.0 C4D B:HEM201 2.6 34.2 1.0 C1D B:HEM201 2.8 47.8 1.0 C1A B:HEM201 2.9 39.7 1.0 C4C B:HEM201 3.0 46.6 1.0 C1C B:HEM201 3.0 46.9 1.0 C4A B:HEM201 3.0 38.5 1.0 CHA B:HEM201 3.1 37.2 1.0 C1B B:HEM201 3.1 59.2 1.0 NE2 B:HIS55 3.1 44.7 1.0 C4B B:HEM201 3.1 46.9 1.0 HG23 B:VAL59 3.1 30.8 1.0 CD2 B:HIS89 3.2 53.6 1.0 CE1 B:HIS89 3.3 54.4 1.0 CHD B:HEM201 3.3 27.0 1.0 HD2 B:HIS89 3.3 58.1 1.0 CHB B:HEM201 3.5 53.0 1.0 HE1 B:HIS89 3.5 56.9 1.0 CHC B:HEM201 3.5 52.5 1.0 HE1 B:HIS55 3.7 44.5 1.0 CE1 B:HIS55 3.8 36.2 1.0 HHA B:HEM201 3.8 61.0 1.0 C3D B:HEM201 3.9 59.2 1.0 CG2 B:VAL59 3.9 39.6 1.0 C2D B:HEM201 4.0 45.1 1.0 HG22 B:VAL59 4.0 33.0 1.0 HG21 B:VAL59 4.1 37.2 1.0 C2A B:HEM201 4.2 38.5 1.0 CD2 B:HIS55 4.2 37.7 1.0 HHD B:HEM201 4.2 53.9 1.0 C3C B:HEM201 4.2 54.5 1.0 C3A B:HEM201 4.2 41.5 1.0 C2C B:HEM201 4.2 44.8 1.0 C2B B:HEM201 4.3 45.0 1.0 HD2 B:HIS55 4.4 39.1 1.0 HE3 B:MET86 4.4 54.1 1.0 CG B:HIS89 4.4 72.2 1.0 ND1 B:HIS89 4.4 62.0 1.0 HHC B:HEM201 4.4 38.6 1.0 C3B B:HEM201 4.4 34.8 1.0 HHB B:HEM201 4.4 42.7 1.0 HD13 B:LEU92 4.4 48.9 1.0 HE1 B:MET86 4.6 55.3 1.0 HD11 B:LEU92 5.0 54.2 1.0 CE B:MET86 5.0 39.2 1.0

L.M.Carey, R.A.Ghiladi, F.Meilleur, D.Myles. Joint Neutron/X-Ray Structure of Oxyferrous Dehaloperoxidase B To Be Published.