Iodine in PDB 1ewa: Dehaloperoxidase and 4-Iodophenol

The structure of Dehaloperoxidase and 4-Iodophenol, PDB code: 1ewa was solved by M.W.Lacount, E.Zhang, Y.P.Chen, K.Han, M.M.Whitton, D.E.Lincoln, S.A.Woodin, L.Lebioda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.500, 68.400, 61.000, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 21.9

The structure of Dehaloperoxidase and 4-Iodophenol also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Iodine atom in the Dehaloperoxidase and 4-Iodophenol (pdb code 1ewa). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Dehaloperoxidase and 4-Iodophenol, PDB code: 1ewa:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Dehaloperoxidase and 4-Iodophenol


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Dehaloperoxidase and 4-Iodophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:I152 b:30.0 occ:1.00 I1 A:IOL152 0.0 30.0 1.0 C1 A:IOL152 1.6 30.0 1.0 C6 A:IOL152 2.6 30.0 1.0 C2 A:IOL152 2.6 30.0 1.0 CE1 A:PHE21 3.6 24.9 1.0 CG1 A:VAL59 3.7 17.6 1.0 C5 A:IOL152 3.9 30.0 1.0 C3 A:IOL152 3.9 30.0 1.0 C1C A:HEM139 3.9 24.2 1.0 CD1 A:PHE21 3.9 23.6 1.0 NC A:HEM139 4.0 25.4 1.0 CD2 A:LEU100 4.1 21.8 1.0 CHC A:HEM139 4.1 23.0 1.0 C2C A:HEM139 4.3 24.6 1.0 CZ A:PHE21 4.4 23.9 1.0 C4 A:IOL152 4.4 30.0 1.0 C4C A:HEM139 4.4 25.5 1.0 CG2 A:VAL59 4.5 18.2 1.0 C4B A:HEM139 4.5 24.0 1.0 CD1 A:LEU100 4.5 20.9 1.0 C3C A:HEM139 4.6 24.9 1.0 CB A:VAL59 4.6 18.2 1.0 NB A:HEM139 4.6 24.5 1.0 FE A:HEM139 4.6 25.2 1.0 CZ A:PHE35 4.7 22.1 1.0 CG A:PHE21 4.9 21.7 1.0 CG A:LEU100 4.9 20.5 1.0 CE2 A:PHE24 4.9 20.2 1.0 CMC A:HEM139 5.0 24.2 1.0

Iodine binding site 2 out of 2 in the Dehaloperoxidase and 4-Iodophenol


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Dehaloperoxidase and 4-Iodophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:I153 b:30.0 occ:1.00 I1 B:IOL153 0.0 30.0 1.0 C1 B:IOL153 1.6 30.0 1.0 C6 B:IOL153 2.6 30.0 1.0 C2 B:IOL153 2.6 30.0 1.0 CE1 B:PHE21 2.8 26.3 1.0 CD1 B:PHE21 2.8 24.5 1.0 C5 B:IOL153 3.9 30.0 1.0 C3 B:IOL153 3.9 30.0 1.0 CG1 B:VAL59 3.9 16.8 1.0 CZ B:PHE21 4.0 25.7 1.0 CG B:PHE21 4.1 21.5 1.0 CD2 B:LEU100 4.1 23.8 1.0 C1C B:HEM139 4.2 24.2 1.0 CD1 B:LEU100 4.3 23.4 1.0 NC B:HEM139 4.3 23.7 1.0 C4 B:IOL153 4.4 30.0 1.0 CHC B:HEM139 4.4 23.7 1.0 C2C B:HEM139 4.5 24.7 1.0 CZ B:PHE35 4.6 32.2 1.0 C4C B:HEM139 4.6 25.5 1.0 CE2 B:PHE24 4.7 18.9 1.0 CG2 B:VAL59 4.7 17.3 1.0 CD2 B:PHE24 4.7 17.9 1.0 C3C B:HEM139 4.7 25.5 1.0 CB B:VAL59 4.8 17.0 1.0 C4B B:HEM139 4.8 21.6 1.0 CG B:LEU100 4.8 23.7 1.0 CE2 B:PHE21 4.9 26.3 1.0 CB B:PHE21 4.9 18.8 1.0 CD2 B:PHE21 4.9 25.4 1.0 FE B:HEM139 5.0 24.5 1.0 NB B:HEM139 5.0 21.6 1.0

M.W.Lacount, E.Zhang, Y.P.Chen, K.Han, M.M.Whitton, D.E.Lincoln, S.A.Woodin, L.Lebioda. The Crystal Structure and Amino Acid Sequence of Dehaloperoxidase From Amphitrite Ornata Indicate Common Ancestry with Globins J.Biol.Chem. V. 275 18712 2000.
ISSN: ISSN 0021-9258
PubMed: 10751397
DOI: 10.1074/JBC.M001194200