Iron in PDB 3qgp: Crystal Structure of Isdi in Complex with Heme and Cyanide

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

The structure of Crystal Structure of Isdi in Complex with Heme and Cyanide, PDB code: 3qgp 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)	43.87 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.820, 65.860, 69.330, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 19.6

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

Magnesium

(Mg)

2 atoms

The binding sites of Iron atom in the Crystal Structure of Isdi in Complex with Heme and Cyanide (pdb code 3qgp). 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 in Complex with Heme and Cyanide, PDB code: 3qgp:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Isdi 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 in Complex with Heme and Cyanide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe200 b:13.0 occ:1.00 FE A:HEM200 0.0 13.0 1.0 C A:CYN201 1.9 11.9 1.0 NC A:HEM200 1.9 13.2 1.0 NA A:HEM200 2.0 13.0 1.0 ND A:HEM200 2.0 11.1 1.0 NB A:HEM200 2.0 12.5 1.0 NE2 A:HIS76 2.1 12.7 1.0 C1C A:HEM200 3.0 14.1 1.0 C4C A:HEM200 3.0 13.2 1.0 C1A A:HEM200 3.0 14.1 1.0 C1D A:HEM200 3.0 11.7 1.0 CD2 A:HIS76 3.0 14.0 1.0 C4B A:HEM200 3.0 13.1 1.0 C4A A:HEM200 3.0 13.4 1.0 C4D A:HEM200 3.0 11.1 1.0 C1B A:HEM200 3.0 12.3 1.0 N A:CYN201 3.1 11.8 1.0 CE1 A:HIS76 3.1 15.2 1.0 CHC A:HEM200 3.3 14.4 1.0 CHA A:HEM200 3.3 13.9 1.0 CHD A:HEM200 3.3 11.1 1.0 CHB A:HEM200 3.3 13.2 1.0 CG A:HIS76 4.2 15.3 1.0 C2C A:HEM200 4.2 14.4 1.0 ND2 A:ASN6 4.2 9.7 1.0 C3C A:HEM200 4.2 14.5 1.0 ND1 A:HIS76 4.2 14.6 1.0 C2A A:HEM200 4.2 15.0 1.0 C3B A:HEM200 4.2 14.5 1.0 C3A A:HEM200 4.2 14.8 1.0 C2D A:HEM200 4.2 11.2 1.0 C2B A:HEM200 4.2 13.5 1.0 C3D A:HEM200 4.2 9.8 1.0 CE1 A:PHE22 4.5 14.4 1.0 CZ A:PHE22 4.8 16.0 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Isdi 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 in Complex with Heme and Cyanide within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe200 b:10.9 occ:1.00 FE B:HEM200 0.0 10.9 1.0 NC B:HEM200 1.9 9.5 1.0 NA B:HEM200 1.9 11.6 1.0 C B:CYN201 2.0 11.3 1.0 NB B:HEM200 2.0 11.5 1.0 ND B:HEM200 2.0 9.9 1.0 NE2 B:HIS76 2.1 11.4 1.0 C4C B:HEM200 2.9 8.7 1.0 C1C B:HEM200 3.0 10.7 1.0 CD2 B:HIS76 3.0 12.9 1.0 C4A B:HEM200 3.0 11.8 1.0 C1A B:HEM200 3.0 10.7 1.0 C1D B:HEM200 3.0 9.2 1.0 C4B B:HEM200 3.0 12.3 1.0 C4D B:HEM200 3.0 9.1 1.0 C1B B:HEM200 3.0 11.3 1.0 N B:CYN201 3.0 11.9 1.0 CE1 B:HIS76 3.1 12.0 1.0 CHC B:HEM200 3.3 11.9 1.0 CHD B:HEM200 3.3 7.7 1.0 CHA B:HEM200 3.3 9.9 1.0 CHB B:HEM200 3.3 12.6 1.0 CG B:HIS76 4.1 12.4 1.0 C3C B:HEM200 4.2 9.8 1.0 C2C B:HEM200 4.2 9.6 1.0 C3A B:HEM200 4.2 12.8 1.0 C2A B:HEM200 4.2 11.4 1.0 ND1 B:HIS76 4.2 11.2 1.0 C3B B:HEM200 4.2 13.4 1.0 C2D B:HEM200 4.2 8.0 1.0 ND2 B:ASN6 4.2 8.2 1.0 C2B B:HEM200 4.2 12.8 1.0 C3D B:HEM200 4.2 9.5 1.0 CE1 B:PHE22 4.5 10.8 1.0 CZ B:PHE22 4.8 12.3 1.0

S.J.Takayama, G.N.Ukpabi, M.E.P.Murphy, A.G.Mauk. Heme Ruffling Enables the Catalytic Activity of the Heme Degrading Enzyme Isdi To Be Published.