Iron in PDB 6i7f: Dehaloperoxidase B From Amphitrite Ornata - Complex with 2,4- Dichlorophenol

The structure of Dehaloperoxidase B From Amphitrite Ornata - Complex with 2,4- Dichlorophenol, PDB code: 6i7f was solved by T.Moreno-Chicano, A.E.Ebrahim, J.A.R.Worrall, R.W.Strange, D.Axford, D.A.Sherrell, H.Sugimoto, K.Tono, S.Owada, H.Duyvesteyn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.36 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.940, 67.150, 68.720, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 19.9

The structure of Dehaloperoxidase B From Amphitrite Ornata - Complex with 2,4- Dichlorophenol also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Iron atom in the Dehaloperoxidase B From Amphitrite Ornata - Complex with 2,4- Dichlorophenol (pdb code 6i7f). 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 B From Amphitrite Ornata - Complex with 2,4- Dichlorophenol, PDB code: 6i7f:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Dehaloperoxidase B From Amphitrite Ornata - Complex with 2,4- Dichlorophenol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Dehaloperoxidase B From Amphitrite Ornata - Complex with 2,4- Dichlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:47.1 occ:1.00 FE A:HEM201 0.0 47.1 1.0 NA A:HEM201 2.0 45.2 1.0 NC A:HEM201 2.0 46.0 1.0 NB A:HEM201 2.1 44.4 1.0 ND A:HEM201 2.1 44.0 1.0 NE2 A:HIS89 2.3 52.7 1.0 C4A A:HEM201 3.0 44.2 1.0 C1C A:HEM201 3.0 47.6 1.0 C1B A:HEM201 3.1 43.6 1.0 C1D A:HEM201 3.1 47.7 1.0 C1A A:HEM201 3.1 45.8 1.0 C4B A:HEM201 3.1 45.7 1.0 C4C A:HEM201 3.1 48.6 1.0 C4D A:HEM201 3.1 44.0 1.0 CE1 A:HIS89 3.2 55.9 1.0 CD2 A:HIS89 3.3 56.9 1.0 CHB A:HEM201 3.4 41.9 1.0 CHC A:HEM201 3.4 48.0 1.0 CHD A:HEM201 3.4 48.4 1.0 CHA A:HEM201 3.5 46.5 1.0 CG2 A:VAL59 4.1 45.5 1.0 C3A A:HEM201 4.2 43.6 1.0 C2C A:HEM201 4.3 49.2 1.0 C2A A:HEM201 4.3 46.1 1.0 C2D A:HEM201 4.3 45.9 1.0 C3C A:HEM201 4.3 51.0 1.0 C2B A:HEM201 4.3 42.2 1.0 C3D A:HEM201 4.3 46.7 1.0 C3B A:HEM201 4.3 45.4 1.0 ND1 A:HIS89 4.3 61.5 1.0 CG A:HIS89 4.4 71.0 1.0 CE1 A:HIS55 4.7 50.2 1.0 OAA A:5JC202 4.9 51.0 0.6

Iron binding site 2 out of 2 in the Dehaloperoxidase B From Amphitrite Ornata - Complex with 2,4- Dichlorophenol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Dehaloperoxidase B From Amphitrite Ornata - Complex with 2,4- Dichlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:37.4 occ:1.00 FE B:HEM201 0.0 37.4 1.0 NA B:HEM201 1.9 36.1 1.0 NC B:HEM201 1.9 38.1 1.0 NB B:HEM201 2.1 34.1 1.0 ND B:HEM201 2.1 37.4 1.0 NE2 B:HIS89 2.2 38.9 1.0 C4A B:HEM201 2.9 35.4 1.0 C4C B:HEM201 3.0 40.6 1.0 C1A B:HEM201 3.0 38.1 1.0 C1C B:HEM201 3.0 37.7 1.0 C1B B:HEM201 3.0 32.5 1.0 C1D B:HEM201 3.1 37.5 1.0 C4B B:HEM201 3.1 35.9 1.0 C4D B:HEM201 3.1 40.0 1.0 CD2 B:HIS89 3.1 41.6 1.0 CE1 B:HIS89 3.2 41.5 1.0 CHB B:HEM201 3.3 34.0 1.0 CHD B:HEM201 3.4 40.2 1.0 CHA B:HEM201 3.5 41.0 1.0 CHC B:HEM201 3.5 38.2 1.0 C3A B:HEM201 4.2 35.9 1.0 C2A B:HEM201 4.2 36.7 1.0 C3C B:HEM201 4.2 39.4 1.0 C2C B:HEM201 4.2 38.5 1.0 ND1 B:HIS89 4.3 46.0 1.0 C2B B:HEM201 4.3 31.4 1.0 CG B:HIS89 4.3 42.7 1.0 C2D B:HEM201 4.3 40.6 1.0 C3B B:HEM201 4.3 33.3 1.0 C3D B:HEM201 4.3 41.6 1.0 CG2 B:VAL59 4.6 35.0 1.0 CG1 B:VAL59 4.8 34.4 1.0 CE B:MET86 4.8 44.5 1.0 OAA B:5JC202 4.9 36.9 0.9

T.Moreno-Chicano, A.Ebrahim, D.Axford, M.V.Appleby, J.H.Beale, A.K.Chaplin, H.M.E.Duyvesteyn, R.A.Ghiladi, S.Owada, D.A.Sherrell, R.W.Strange, H.Sugimoto, K.Tono, J.A.R.Worrall, R.L.Owen, M.A.Hough. High-Throughput Structures of Protein-Ligand Complexes at Room Temperature Using Serial Femtosecond Crystallography. Iucrj V. 6 1074 2019.
ISSN: ESSN 2052-2525
PubMed: 31709063
DOI: 10.1107/S2052252519011655