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Iron in PDB 4qi7: Cellobiose Dehydrogenase From Neurospora Crassa, Nccdh

Protein crystallography data

The structure of Cellobiose Dehydrogenase From Neurospora Crassa, Nccdh, PDB code: 4qi7 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) 51.04 / 2.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 133.599, 141.851, 146.998, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 23.5

Other elements in 4qi7:

The structure of Cellobiose Dehydrogenase From Neurospora Crassa, Nccdh also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Platinum (Pt) 20 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Cellobiose Dehydrogenase From Neurospora Crassa, Nccdh (pdb code 4qi7). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Cellobiose Dehydrogenase From Neurospora Crassa, Nccdh, PDB code: 4qi7:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4qi7

Go back to Iron Binding Sites List in 4qi7
Iron binding site 1 out of 2 in the Cellobiose Dehydrogenase From Neurospora Crassa, Nccdh


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cellobiose Dehydrogenase From Neurospora Crassa, Nccdh within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe901

b:72.0
occ:1.00
FE A:HEM901 0.0 72.0 1.0
NC A:HEM901 1.8 86.9 1.0
NA A:HEM901 2.0 97.3 1.0
SD A:MET74 2.0 72.4 1.0
NB A:HEM901 2.1 77.6 1.0
ND A:HEM901 2.1 55.9 1.0
NE2 A:HIS176 2.1 59.4 1.0
C4C A:HEM901 2.9 84.1 1.0
C1C A:HEM901 3.0 80.8 1.0
CE1 A:HIS176 3.0 68.0 1.0
C4A A:HEM901 3.0 83.2 1.0
C1A A:HEM901 3.1 0.8 1.0
C1D A:HEM901 3.1 69.0 1.0
C4B A:HEM901 3.1 78.2 1.0
C1B A:HEM901 3.2 78.8 1.0
CE A:MET74 3.2 57.3 1.0
C4D A:HEM901 3.2 71.2 1.0
CD2 A:HIS176 3.2 66.6 1.0
CG A:MET74 3.4 57.4 1.0
CHD A:HEM901 3.5 84.6 1.0
CHC A:HEM901 3.5 73.9 1.0
CHB A:HEM901 3.5 79.9 1.0
CHA A:HEM901 3.6 94.5 1.0
CB A:MET74 4.0 65.4 1.0
C3C A:HEM901 4.1 71.3 1.0
ND1 A:HIS176 4.1 63.9 1.0
C2C A:HEM901 4.2 70.0 1.0
CG A:HIS176 4.3 61.7 1.0
C3A A:HEM901 4.3 78.5 1.0
C2A A:HEM901 4.4 91.3 1.0
C3B A:HEM901 4.5 74.6 1.0
C2D A:HEM901 4.5 75.8 1.0
C2B A:HEM901 4.5 79.1 1.0
C3D A:HEM901 4.5 64.5 1.0

Iron binding site 2 out of 2 in 4qi7

Go back to Iron Binding Sites List in 4qi7
Iron binding site 2 out of 2 in the Cellobiose Dehydrogenase From Neurospora Crassa, Nccdh


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cellobiose Dehydrogenase From Neurospora Crassa, Nccdh within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe901

b:89.4
occ:1.00
FE B:HEM901 0.0 89.4 1.0
NC B:HEM901 2.0 72.0 1.0
NA B:HEM901 2.0 83.0 1.0
SD B:MET74 2.1 0.5 1.0
ND B:HEM901 2.1 73.9 1.0
NB B:HEM901 2.2 96.1 1.0
NE2 B:HIS176 2.2 98.1 1.0
C4C B:HEM901 3.0 76.7 1.0
C4A B:HEM901 3.0 90.3 1.0
C1A B:HEM901 3.1 86.5 1.0
C1C B:HEM901 3.1 75.5 1.0
C1D B:HEM901 3.2 69.4 1.0
CG B:MET74 3.2 84.2 1.0
CE1 B:HIS176 3.2 0.6 1.0
C4B B:HEM901 3.2 93.4 1.0
CD2 B:HIS176 3.2 0.4 1.0
C1B B:HEM901 3.2 87.1 1.0
C4D B:HEM901 3.2 73.7 1.0
CE B:MET74 3.3 84.4 1.0
CHD B:HEM901 3.5 74.7 1.0
CHB B:HEM901 3.5 77.3 1.0
CHC B:HEM901 3.6 82.9 1.0
CHA B:HEM901 3.6 72.1 1.0
CB B:MET74 3.6 87.3 1.0
C3C B:HEM901 4.3 79.2 1.0
C3A B:HEM901 4.3 99.3 1.0
C2A B:HEM901 4.3 96.5 1.0
ND1 B:HIS176 4.3 0.6 1.0
C2C B:HEM901 4.3 68.5 1.0
CG B:HIS176 4.4 0.7 1.0
C2D B:HEM901 4.5 66.9 1.0
C3B B:HEM901 4.5 96.1 1.0
C3D B:HEM901 4.5 78.8 1.0
C2B B:HEM901 4.6 89.7 1.0
CD2 B:TYR99 4.9 0.7 1.0

Reference:

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
Page generated: Sun Dec 13 15:44:51 2020

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