Iron in PDB 4fni: Crystal Structure of Isdi-W66Y in Complex with Heme and Cyanide

All present enzymatic activity of Crystal Structure of Isdi-W66Y in Complex with Heme and Cyanide:
1.14.99.3;

The structure of Crystal Structure of Isdi-W66Y in Complex with Heme and Cyanide, PDB code: 4fni was solved by G.N.Ukpabi, M.E.P.Murphy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.27 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.311, 67.014, 69.567, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 23.8

The structure of Crystal Structure of Isdi-W66Y in Complex with Heme and Cyanide also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Iron atom in the Crystal Structure of Isdi-W66Y in Complex with Heme and Cyanide (pdb code 4fni). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Isdi-W66Y in Complex with Heme and Cyanide, PDB code: 4fni:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Isdi-W66Y in Complex with Heme and Cyanide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Isdi-W66Y in Complex with Heme and Cyanide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:17.6 occ:1.00 FE A:HEM201 0.0 17.6 1.0 C A:CYN202 1.8 19.0 1.0 ND A:HEM201 2.0 19.7 1.0 NA A:HEM201 2.0 17.6 1.0 NB A:HEM201 2.0 18.3 1.0 NE2 A:HIS76 2.0 18.1 1.0 NC A:HEM201 2.1 19.3 1.0 N A:CYN202 2.8 19.3 1.0 C4D A:HEM201 3.0 20.9 1.0 C4A A:HEM201 3.0 17.2 1.0 CD2 A:HIS76 3.0 18.4 1.0 C1A A:HEM201 3.0 17.9 1.0 C1B A:HEM201 3.0 18.3 1.0 C4B A:HEM201 3.0 19.2 1.0 C1D A:HEM201 3.0 21.4 1.0 CE1 A:HIS76 3.0 17.6 1.0 C1C A:HEM201 3.1 20.4 1.0 C4C A:HEM201 3.1 20.8 1.0 CHA A:HEM201 3.3 19.9 1.0 CHC A:HEM201 3.4 19.6 1.0 CHB A:HEM201 3.4 17.6 1.0 CHD A:HEM201 3.4 20.6 1.0 ND1 A:HIS76 4.2 17.9 1.0 CG A:HIS76 4.2 19.1 1.0 C2A A:HEM201 4.2 16.9 1.0 C3A A:HEM201 4.2 17.0 1.0 C3D A:HEM201 4.2 23.0 1.0 C3B A:HEM201 4.3 18.6 1.0 C2B A:HEM201 4.3 17.3 1.0 C2D A:HEM201 4.3 21.6 1.0 C2C A:HEM201 4.3 21.1 1.0 C3C A:HEM201 4.3 20.8 1.0 ND2 A:ASN6 4.4 15.9 1.0 CE1 A:PHE22 4.6 19.5 1.0 O A:HOH460 4.6 33.4 1.0 CZ A:PHE22 4.9 19.4 1.0 CE1 A:PHE72 4.9 18.4 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Isdi-W66Y in Complex with Heme and Cyanide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Isdi-W66Y in Complex with Heme and Cyanide within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:12.2 occ:1.00 FE B:HEM201 0.0 12.2 1.0 C B:CYN202 1.9 12.7 1.0 NA B:HEM201 1.9 12.1 1.0 NC B:HEM201 1.9 12.5 1.0 NE2 B:HIS76 2.0 10.6 1.0 ND B:HEM201 2.0 12.0 1.0 NB B:HEM201 2.0 12.5 1.0 N B:CYN202 2.9 13.4 1.0 C1A B:HEM201 3.0 13.1 1.0 C4C B:HEM201 3.0 13.3 1.0 C4A B:HEM201 3.0 12.9 1.0 C1C B:HEM201 3.0 13.0 1.0 CD2 B:HIS76 3.0 13.3 1.0 CE1 B:HIS76 3.0 12.3 1.0 C4D B:HEM201 3.0 12.5 1.0 C1D B:HEM201 3.0 12.0 1.0 C4B B:HEM201 3.1 13.6 1.0 C1B B:HEM201 3.1 13.9 1.0 CHA B:HEM201 3.3 13.8 1.0 CHC B:HEM201 3.3 13.4 1.0 CHD B:HEM201 3.3 12.2 1.0 CHB B:HEM201 3.4 12.9 1.0 ND1 B:HIS76 4.1 11.8 1.0 CG B:HIS76 4.1 13.0 1.0 C3C B:HEM201 4.2 13.8 1.0 C2A B:HEM201 4.2 13.2 1.0 C3A B:HEM201 4.2 12.9 1.0 C2C B:HEM201 4.2 14.2 1.0 C3D B:HEM201 4.2 11.9 1.0 ND2 B:ASN6 4.2 10.5 1.0 C2D B:HEM201 4.2 12.3 1.0 C3B B:HEM201 4.3 14.9 1.0 C2B B:HEM201 4.3 14.7 1.0 CE1 B:PHE22 4.6 13.8 1.0 CZ B:PHE22 4.9 12.7 1.0

G.Ukpabi, S.J.Takayama, A.G.Mauk, M.E.Murphy. Inactivation of the Heme Degrading Enzyme Isdi By An Active Site Substitution That Diminishes Heme Ruffling. J.Biol.Chem. V. 287 34179 2012.
ISSN: ISSN 0021-9258
PubMed: 22891243
DOI: 10.1074/JBC.M112.393249