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Iron in PDB 4uyl: Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Vni

Enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Vni

All present enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Vni:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Vni, PDB code: 4uyl was solved by T.Y.Hargrove, Z.Wawrzak, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 95.69 / 2.81
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 110.498, 110.498, 90.479, 90.00, 90.00, 120.00
R / Rfree (%) 23.702 / 27.917

Other elements in 4uyl:

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Vni also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Vni (pdb code 4uyl). 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 Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Vni, PDB code: 4uyl:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4uyl

Go back to Iron Binding Sites List in 4uyl
Iron binding site 1 out of 2 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Vni


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 Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Vni within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe580

b:66.5
occ:1.00
FE A:HEM580 0.0 66.5 1.0
ND A:HEM580 1.8 66.3 1.0
NA A:HEM580 1.9 62.8 1.0
N3 A:VNI590 2.0 83.0 1.0
NC A:HEM580 2.0 57.2 1.0
NB A:HEM580 2.0 59.1 1.0
SG A:CYS463 2.2 58.8 1.0
C1D A:HEM580 2.8 66.8 1.0
C4D A:HEM580 2.8 65.4 1.0
C5 A:VNI590 2.9 71.8 1.0
C1A A:HEM580 2.9 63.5 1.0
C4C A:HEM580 2.9 61.5 1.0
C1B A:HEM580 3.0 67.7 1.0
C4A A:HEM580 3.0 59.8 1.0
C4B A:HEM580 3.0 61.2 1.0
C6 A:VNI590 3.1 86.5 1.0
C1C A:HEM580 3.1 55.7 1.0
CB A:CYS463 3.2 61.3 1.0
CHD A:HEM580 3.3 65.7 1.0
CHA A:HEM580 3.3 60.1 1.0
CHB A:HEM580 3.4 65.0 1.0
CHC A:HEM580 3.5 55.7 1.0
CA A:CYS463 4.0 65.3 1.0
C2D A:HEM580 4.1 72.3 1.0
C3D A:HEM580 4.1 72.6 1.0
C4 A:VNI590 4.1 77.0 1.0
C2A A:HEM580 4.1 67.0 1.0
C3A A:HEM580 4.1 62.8 1.0
N2 A:VNI590 4.1 80.1 1.0
C3C A:HEM580 4.2 53.8 1.0
C2B A:HEM580 4.2 64.5 1.0
C2C A:HEM580 4.2 52.3 1.0
C3B A:HEM580 4.2 65.2 1.0
C A:CYS463 4.9 65.0 1.0
N A:GLY465 4.9 69.0 1.0
N A:ILE464 4.9 66.5 1.0

Iron binding site 2 out of 2 in 4uyl

Go back to Iron Binding Sites List in 4uyl
Iron binding site 2 out of 2 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Vni


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 Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Vni within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe580

b:88.4
occ:1.00
FE B:HEM580 0.0 88.4 1.0
ND B:HEM580 1.8 89.6 1.0
NA B:HEM580 2.0 94.0 1.0
N3 B:VNI590 2.0 67.7 1.0
NC B:HEM580 2.0 83.2 1.0
NB B:HEM580 2.1 84.5 1.0
SG B:CYS463 2.2 92.4 1.0
C4D B:HEM580 2.8 92.3 1.0
C1D B:HEM580 2.8 91.0 1.0
C1A B:HEM580 2.9 96.4 1.0
C5 B:VNI590 3.0 66.2 1.0
C4C B:HEM580 3.0 83.8 1.0
C4A B:HEM580 3.0 92.2 1.0
C4B B:HEM580 3.0 91.8 1.0
C6 B:VNI590 3.0 70.0 1.0
C1B B:HEM580 3.0 88.4 1.0
C1C B:HEM580 3.1 82.5 1.0
CB B:CYS463 3.2 84.0 1.0
CHA B:HEM580 3.3 93.9 1.0
CHD B:HEM580 3.3 82.2 1.0
CHB B:HEM580 3.4 88.8 1.0
CHC B:HEM580 3.4 90.5 1.0
C3D B:HEM580 4.0 0.1 1.0
C2D B:HEM580 4.1 99.1 1.0
C4 B:VNI590 4.1 63.7 1.0
C2A B:HEM580 4.1 94.2 1.0
N2 B:VNI590 4.1 65.9 1.0
CA B:CYS463 4.2 96.5 1.0
C3A B:HEM580 4.2 94.3 1.0
C3C B:HEM580 4.2 86.0 1.0
C2C B:HEM580 4.2 74.2 1.0
C2B B:HEM580 4.3 83.6 1.0
C3B B:HEM580 4.3 89.0 1.0
CD1 B:PHE456 4.9 72.8 1.0

Reference:

T.Y.Hargrove, Z.Warwzak, D.C.Lamb, F.P.Guengerich, G.I.Lepesheva. Structure-Functional Characterization of Cytochrome P450 Sterol Alpha-Demethylase (CYP51B) From Aspergillus Fumigatus and Molecular Basis For the Development of Antifungal Drugs J.Biol.Chem. V. 290 23916 2015.
ISSN: ISSN 0021-9258
PubMed: 26269599
DOI: 10.1074/JBC.M115.677310
Page generated: Sun Dec 13 15:50:15 2020

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