Iron in PDB 3kun: X-Ray Structure of the Metcyano Form of Dehaloperoxidase From Amphitrite Ornata: Evidence For Photoreductive Lysis of Iron-Cyanide Bond

The structure of X-Ray Structure of the Metcyano Form of Dehaloperoxidase From Amphitrite Ornata: Evidence For Photoreductive Lysis of Iron-Cyanide Bond, PDB code: 3kun was solved by V.S.Serrano, Z.Chen, J.F.Gaff, R.Rose, S.Franzen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 1.26
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.252, 66.550, 68.713, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 18.6

The binding sites of Iron atom in the X-Ray Structure of the Metcyano Form of Dehaloperoxidase From Amphitrite Ornata: Evidence For Photoreductive Lysis of Iron-Cyanide Bond (pdb code 3kun). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the X-Ray Structure of the Metcyano Form of Dehaloperoxidase From Amphitrite Ornata: Evidence For Photoreductive Lysis of Iron-Cyanide Bond, PDB code: 3kun:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the X-Ray Structure of the Metcyano Form of Dehaloperoxidase From Amphitrite Ornata: Evidence For Photoreductive Lysis of Iron-Cyanide Bond


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Structure of the Metcyano Form of Dehaloperoxidase From Amphitrite Ornata: Evidence For Photoreductive Lysis of Iron-Cyanide Bond within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe139 b:9.3 occ:1.00 FE A:HEM139 0.0 9.3 1.0 C A:CYN188 2.0 4.3 0.7 NA A:HEM139 2.0 10.2 1.0 NC A:HEM139 2.1 9.6 1.0 ND A:HEM139 2.1 11.3 1.0 NB A:HEM139 2.1 9.1 1.0 NE2 A:HIS89 2.2 10.0 1.0 N A:CYN188 2.9 10.6 0.7 C1A A:HEM139 3.1 12.5 1.0 C1C A:HEM139 3.1 9.3 1.0 C1D A:HEM139 3.1 12.1 1.0 C4C A:HEM139 3.1 10.5 1.0 C4D A:HEM139 3.1 12.9 1.0 C4A A:HEM139 3.1 10.6 1.0 C A:CYN188 3.1 6.8 0.3 C1B A:HEM139 3.1 9.0 1.0 C4B A:HEM139 3.1 8.6 1.0 CE1 A:HIS89 3.1 10.1 1.0 CD2 A:HIS89 3.1 10.0 1.0 CHA A:HEM139 3.4 12.3 1.0 CHD A:HEM139 3.4 11.7 1.0 CHC A:HEM139 3.4 8.9 1.0 CHB A:HEM139 3.4 10.4 1.0 N A:CYN188 4.2 2.4 0.3 ND1 A:HIS89 4.2 11.0 1.0 CG A:HIS89 4.3 11.6 1.0 C3C A:HEM139 4.3 10.7 1.0 C2A A:HEM139 4.3 13.1 1.0 C2C A:HEM139 4.3 9.8 1.0 C3A A:HEM139 4.3 11.6 1.0 C2D A:HEM139 4.3 14.2 1.0 C3D A:HEM139 4.3 14.6 1.0 C2B A:HEM139 4.3 8.5 1.0 C3B A:HEM139 4.3 8.0 1.0 CG2 A:VAL59 4.5 8.5 1.0 CE1 A:HIS55 4.7 9.5 0.6 CE1 A:HIS55 4.8 8.2 0.4 CE A:MET86 4.8 14.0 1.0 NE2 A:HIS55 5.0 9.0 0.6

Iron binding site 2 out of 2 in the X-Ray Structure of the Metcyano Form of Dehaloperoxidase From Amphitrite Ornata: Evidence For Photoreductive Lysis of Iron-Cyanide Bond


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Structure of the Metcyano Form of Dehaloperoxidase From Amphitrite Ornata: Evidence For Photoreductive Lysis of Iron-Cyanide Bond within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe139 b:7.8 occ:1.00 FE B:HEM139 0.0 7.8 1.0 NC B:HEM139 2.0 8.6 1.0 NB B:HEM139 2.1 7.5 1.0 NA B:HEM139 2.1 8.4 1.0 ND B:HEM139 2.1 9.3 1.0 C B:CYN189 2.1 3.1 0.6 NE2 B:HIS89 2.2 8.1 1.0 C B:CYN189 2.9 8.1 0.4 N B:CYN189 2.9 10.3 0.6 C4C B:HEM139 3.0 9.2 1.0 C1D B:HEM139 3.1 9.7 1.0 C1C B:HEM139 3.1 9.1 1.0 C1B B:HEM139 3.1 7.3 1.0 C4A B:HEM139 3.1 8.3 1.0 C4B B:HEM139 3.1 7.9 1.0 C4D B:HEM139 3.1 10.5 1.0 C1A B:HEM139 3.1 9.4 1.0 CE1 B:HIS89 3.1 8.2 1.0 CD2 B:HIS89 3.1 8.3 1.0 CHD B:HEM139 3.4 10.0 1.0 CHC B:HEM139 3.4 8.9 1.0 CHB B:HEM139 3.4 8.0 1.0 CHA B:HEM139 3.5 9.7 1.0 N B:CYN189 4.1 5.0 0.4 ND1 B:HIS89 4.2 8.8 1.0 C3C B:HEM139 4.3 9.6 1.0 CG B:HIS89 4.3 9.0 1.0 C2C B:HEM139 4.3 8.9 1.0 C2D B:HEM139 4.3 11.4 1.0 C2B B:HEM139 4.3 7.4 1.0 C3A B:HEM139 4.3 8.7 1.0 C3B B:HEM139 4.3 8.1 1.0 C2A B:HEM139 4.3 10.2 1.0 C3D B:HEM139 4.3 12.3 1.0 CG2 B:VAL59 4.5 9.0 1.0 CE1 B:HIS55 4.7 7.7 0.4 CE1 B:HIS55 4.7 12.1 0.6 CE B:MET86 4.9 12.7 1.0

V.S.De Serrano, M.F.Davis, J.F.Gaff, Q.Zhang, Z.Chen, E.L.D'antonio, E.F.Bowden, R.Rose, S.Franzen. X-Ray Structure of the Metcyano Form of Dehaloperoxidase From Amphitrite Ornata: Evidence For Photoreductive Dissociation of the Iron-Cyanide Bond. Acta Crystallogr.,Sect.D V. 66 770 2010.
ISSN: ISSN 0907-4449
PubMed: 20606257
DOI: 10.1107/S0907444910014605