Iron in PDB 4qi3: Cytochrome Domain of Myriococcum Thermophilum Cellobiose Dehydrogenase, Mtcyt

The structure of Cytochrome Domain of Myriococcum Thermophilum Cellobiose Dehydrogenase, Mtcyt, PDB code: 4qi3 was solved by T.C.Tan, R.Gandini, C.Sygmund, R.Kittl, D.Haltrich, R.Ludwig, B.M.Hallberg, C.Divne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.06 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.405, 56.357, 73.005, 90.00, 104.56, 90.00
R / Rfree (%)	17.8 / 22.8

The structure of Cytochrome Domain of Myriococcum Thermophilum Cellobiose Dehydrogenase, Mtcyt also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Iron atom in the Cytochrome Domain of Myriococcum Thermophilum Cellobiose Dehydrogenase, Mtcyt (pdb code 4qi3). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Cytochrome Domain of Myriococcum Thermophilum Cellobiose Dehydrogenase, Mtcyt, PDB code: 4qi3:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Cytochrome Domain of Myriococcum Thermophilum Cellobiose Dehydrogenase, Mtcyt


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome Domain of Myriococcum Thermophilum Cellobiose Dehydrogenase, Mtcyt within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:17.4 occ:1.00 FE A:HEM401 0.0 17.4 1.0 NC A:HEM401 2.0 17.3 1.0 NA A:HEM401 2.0 17.9 1.0 NB A:HEM401 2.1 17.9 1.0 ND A:HEM401 2.1 16.1 1.0 NE2 A:HIS176 2.2 14.8 1.0 SD A:MET74 2.3 18.3 1.0 C4A A:HEM401 3.0 18.6 1.0 C1C A:HEM401 3.1 18.4 1.0 C4C A:HEM401 3.1 16.2 1.0 C1B A:HEM401 3.1 17.5 1.0 C1D A:HEM401 3.1 15.6 1.0 C1A A:HEM401 3.1 19.7 1.0 CD2 A:HIS176 3.1 14.7 1.0 C4B A:HEM401 3.1 18.7 1.0 C4D A:HEM401 3.2 18.8 1.0 CE1 A:HIS176 3.2 15.8 1.0 CE A:MET74 3.3 17.0 1.0 CHB A:HEM401 3.4 18.6 1.0 CG A:MET74 3.4 19.0 1.0 CHD A:HEM401 3.5 15.6 1.0 CHC A:HEM401 3.5 19.4 1.0 CHA A:HEM401 3.6 18.9 1.0 CB A:MET74 4.1 18.9 1.0 ND1 A:HIS176 4.3 16.1 1.0 CG A:HIS176 4.3 16.3 1.0 C3C A:HEM401 4.3 16.4 1.0 C3A A:HEM401 4.3 18.9 1.0 C2A A:HEM401 4.4 18.2 1.0 C2C A:HEM401 4.4 16.6 1.0 C2B A:HEM401 4.4 20.0 1.0 C3B A:HEM401 4.4 19.0 1.0 C2D A:HEM401 4.4 16.4 1.0 C3D A:HEM401 4.5 16.8 1.0 CG1 A:VAL156 4.8 16.0 1.0

Iron binding site 2 out of 2 in the Cytochrome Domain of Myriococcum Thermophilum Cellobiose Dehydrogenase, Mtcyt


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cytochrome Domain of Myriococcum Thermophilum Cellobiose Dehydrogenase, Mtcyt within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe602 b:20.5 occ:1.00 FE B:HEM602 0.0 20.5 1.0 NC B:HEM602 2.0 21.0 1.0 NA B:HEM602 2.0 20.1 1.0 ND B:HEM602 2.1 17.6 1.0 NB B:HEM602 2.1 22.1 1.0 NE2 B:HIS176 2.2 19.4 1.0 SD B:MET74 2.3 21.4 1.0 C4C B:HEM602 3.0 20.4 1.0 C1D B:HEM602 3.1 19.2 1.0 C1A B:HEM602 3.1 20.1 1.0 C4A B:HEM602 3.1 21.1 1.0 C1C B:HEM602 3.1 20.0 1.0 C4D B:HEM602 3.1 18.6 1.0 C4B B:HEM602 3.1 22.0 1.0 C1B B:HEM602 3.2 22.8 1.0 CE1 B:HIS176 3.2 20.1 1.0 CD2 B:HIS176 3.2 20.0 1.0 CE B:MET74 3.4 21.6 1.0 CHD B:HEM602 3.4 20.4 1.0 CG B:MET74 3.4 18.6 1.0 CHA B:HEM602 3.5 19.3 1.0 CHC B:HEM602 3.5 20.9 1.0 CHB B:HEM602 3.5 23.1 1.0 CB B:MET74 4.1 19.1 1.0 C3C B:HEM602 4.3 19.8 1.0 ND1 B:HIS176 4.3 20.5 1.0 C3A B:HEM602 4.3 21.7 1.0 C2A B:HEM602 4.3 21.0 1.0 C2C B:HEM602 4.4 20.3 1.0 C2D B:HEM602 4.4 18.6 1.0 CG B:HIS176 4.4 19.7 1.0 C3D B:HEM602 4.4 18.7 1.0 C3B B:HEM602 4.4 23.7 1.0 C2B B:HEM602 4.5 24.3 1.0 CG1 B:VAL156 4.9 17.2 1.0 CD2 B:TYR99 4.9 22.4 1.0

T.C.Tan, D.Kracher, R.Gandini, C.Sygmund, R.Kittl, D.Haltrich, B.M.Hallberg, R.Ludwig, C.Divne. Structural Basis For Cellobiose Dehydrogenase Action During Oxidative Cellulose Degradation. Nat Commun V. 6 7542 2015.
ISSN: ESSN 2041-1723
PubMed: 26151670
DOI: 10.1038/NCOMMS8542