Iron in PDB 6i6g: Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole

The structure of Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole, PDB code: 6i6g 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)	45.63 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.000, 67.330, 68.760, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 18.9

The structure of Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Iron atom in the Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole (pdb code 6i6g). 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 5-Bromoindole, PDB code: 6i6g:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole


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 5-Bromoindole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:44.2 occ:1.00 FE A:HEM201 0.0 44.2 1.0 NA A:HEM201 2.0 42.9 1.0 NC A:HEM201 2.1 44.2 1.0 NB A:HEM201 2.1 42.1 1.0 ND A:HEM201 2.1 39.1 1.0 NE2 A:HIS89 2.4 52.7 1.0 C4A A:HEM201 3.1 41.1 1.0 C1C A:HEM201 3.1 46.6 1.0 C1A A:HEM201 3.1 43.4 1.0 C4C A:HEM201 3.1 49.8 1.0 C1B A:HEM201 3.1 43.8 1.0 C4B A:HEM201 3.1 45.2 1.0 C1D A:HEM201 3.1 47.0 1.0 C4D A:HEM201 3.1 41.9 1.0 CD2 A:HIS89 3.2 54.0 1.0 HD2 A:HIS89 3.3 64.9 1.0 CHC A:HEM201 3.4 46.6 1.0 CHB A:HEM201 3.4 41.3 1.0 CE1 A:HIS89 3.5 54.7 1.0 HG22 A:VAL59 3.5 49.1 1.0 CHD A:HEM201 3.5 49.5 1.0 CHA A:HEM201 3.5 44.3 1.0 HE1 A:HIS89 3.7 65.7 1.0 HE1 A:HIS55 3.8 56.3 1.0 HG21 A:VAL59 4.1 49.1 1.0 HE1 A:MET86 4.2 65.0 1.0 CG2 A:VAL59 4.2 40.9 1.0 C3A A:HEM201 4.3 43.1 1.0 C2A A:HEM201 4.3 43.2 1.0 C2C A:HEM201 4.3 46.1 1.0 C3C A:HEM201 4.3 48.7 1.0 HG13 A:VAL59 4.3 47.2 1.0 C2B A:HEM201 4.3 41.9 1.0 C2D A:HEM201 4.3 45.6 1.0 C3B A:HEM201 4.3 44.5 1.0 C3D A:HEM201 4.3 45.3 1.0 HHB A:HEM201 4.4 49.6 1.0 HHC A:HEM201 4.4 56.0 1.0 HHA A:HEM201 4.4 53.2 1.0 CG A:HIS89 4.4 64.4 1.0 HHD A:HEM201 4.4 59.4 1.0 ND1 A:HIS89 4.5 60.0 1.0 HD11 A:LEU92 4.6 68.9 1.0 CE1 A:HIS55 4.7 46.8 1.0 HZ A:PHE97 4.8 53.1 1.0 C5 A:H4N204 4.8 44.3 0.6 HE2 A:MET86 4.8 65.0 1.0 HG11 A:VAL59 4.8 47.2 1.0 HG23 A:VAL59 4.8 49.1 1.0 HD12 A:LEU92 4.9 68.9 1.0 N1 A:H4N204 4.9 45.5 0.6 CE A:MET86 4.9 54.1 1.0 CG1 A:VAL59 4.9 39.3 1.0

Iron binding site 2 out of 2 in the Dehaloperoxidase B From Amphitrite Ornata - Complex with 5-Bromoindole


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 5-Bromoindole within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:36.4 occ:1.00 FE B:HEM201 0.0 36.4 1.0 NA B:HEM201 1.9 33.2 1.0 NB B:HEM201 2.1 32.0 1.0 NC B:HEM201 2.1 35.0 1.0 ND B:HEM201 2.1 35.3 1.0 NE2 B:HIS89 2.3 38.5 1.0 C4A B:HEM201 3.0 34.0 1.0 C1A B:HEM201 3.0 35.4 1.0 C1B B:HEM201 3.1 31.4 1.0 C4D B:HEM201 3.1 35.9 1.0 C4B B:HEM201 3.1 33.2 1.0 C1C B:HEM201 3.1 34.0 1.0 C4C B:HEM201 3.1 36.1 1.0 C1D B:HEM201 3.1 34.9 1.0 CD2 B:HIS89 3.2 41.6 1.0 HD2 B:HIS89 3.3 50.0 1.0 CHB B:HEM201 3.4 32.7 1.0 CE1 B:HIS89 3.4 43.5 1.0 CHA B:HEM201 3.4 38.4 1.0 CHC B:HEM201 3.5 34.0 1.0 CHD B:HEM201 3.5 37.4 1.0 HE1 B:HIS89 3.6 52.2 1.0 HG22 B:VAL59 3.8 39.3 1.0 HE1 B:MET86 4.1 53.8 1.0 HG13 B:VAL59 4.1 38.8 1.0 C3A B:HEM201 4.2 34.2 1.0 C2A B:HEM201 4.2 34.7 1.0 C2B B:HEM201 4.3 32.0 1.0 C3B B:HEM201 4.3 31.7 1.0 HG21 B:VAL59 4.3 39.3 1.0 C3D B:HEM201 4.3 39.5 1.0 C2C B:HEM201 4.3 36.1 1.0 HHB B:HEM201 4.3 39.3 1.0 C2D B:HEM201 4.3 37.1 1.0 C3C B:HEM201 4.3 36.7 1.0 HHA B:HEM201 4.4 46.1 1.0 C5 B:H4N202 4.4 36.1 1.0 CG B:HIS89 4.4 43.1 1.0 HHD B:HEM201 4.4 45.0 1.0 HHC B:HEM201 4.4 40.8 1.0 ND1 B:HIS89 4.5 44.3 1.0 CG2 B:VAL59 4.5 32.7 1.0 HG11 B:VAL59 4.5 38.8 1.0 HE2 B:MET86 4.6 53.8 1.0 HE1 B:HIS55 4.6 43.6 1.0 HD11 B:LEU92 4.7 58.4 1.0 CG1 B:VAL59 4.7 32.3 1.0 CE B:MET86 4.8 44.8 1.0 N1 B:H4N202 4.9 35.1 1.0 C6 B:H4N202 4.9 35.1 1.0 HB2 B:GLN88 5.0 59.7 1.0

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