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Chlorine 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:

Iron (Fe) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4uyl

Go back to Chlorine Binding Sites List in 4uyl
Chlorine binding site 1 out of 4 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 Chlorine with other atoms in the Cl 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:Cl590

b:59.2
occ:1.00
 CL1 A:VNI590 0.0 59.2 1.0
C10 A:VNI590 1.7 56.3 1.0
C11 A:VNI590 2.6 62.3 1.0
C9 A:VNI590 2.7 58.6 1.0
CB A:ALA303 3.8 64.3 1.0
CMD A:HEM580 3.8 70.2 1.0
C12 A:VNI590 3.9 65.4 1.0
CG2 A:VAL135 3.9 66.8 1.0
C8 A:VNI590 4.0 57.3 1.0
O A:ALA303 4.1 54.9 1.0
C A:ALA303 4.3 57.0 1.0
C7 A:VNI590 4.5 61.3 1.0
C2D A:HEM580 4.5 72.3 1.0
CA A:ALA303 4.6 62.0 1.0
CG1 A:VAL135 4.7 75.5 1.0
CE2 A:PHE130 4.7 60.3 1.0
CB A:ALA307 4.7 71.1 1.0
N A:LEU304 4.8 50.1 1.0
CZ A:PHE130 4.8 63.0 1.0
CB A:VAL135 4.9 68.1 1.0

Chlorine binding site 2 out of 4 in 4uyl

Go back to Chlorine Binding Sites List in 4uyl
Chlorine binding site 2 out of 4 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 Chlorine with other atoms in the Cl 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
A:Cl590

b:68.5
occ:1.00
 CL2 A:VNI590 0.0 68.5 1.0
C12 A:VNI590 1.7 65.4 1.0
C11 A:VNI590 2.6 62.3 1.0
C7 A:VNI590 2.8 61.3 1.0
C2 A:VNI590 3.1 73.6 1.0
N A:ALA307 3.5 58.2 1.0
CA A:ALA307 3.6 65.9 1.0
CZ A:PHE130 3.6 63.0 1.0
N1 A:VNI590 3.6 79.5 1.0
CB A:MET306 3.6 59.1 1.0
C A:MET306 3.7 57.9 1.0
CE1 A:PHE130 3.9 73.6 1.0
C10 A:VNI590 3.9 56.3 1.0
O A:MET306 4.0 61.9 1.0
C8 A:VNI590 4.0 57.3 1.0
CB A:ALA307 4.0 71.1 1.0
O A:ALA303 4.1 54.9 1.0
C1 A:VNI590 4.2 90.7 1.0
O1 A:VNI590 4.2 90.9 1.0
CA A:MET306 4.3 57.5 1.0
CZ A:PHE229 4.3 74.4 1.0
ND1 A:HIS310 4.4 88.8 1.0
C3 A:VNI590 4.4 69.6 1.0
C9 A:VNI590 4.5 58.6 1.0
CE1 A:HIS310 4.7 90.6 1.0
N2 A:VNI590 4.8 80.1 1.0
CG A:HIS310 4.8 88.0 1.0
C4 A:VNI590 4.8 77.0 1.0
CE2 A:PHE130 4.8 60.3 1.0
CE1 A:PHE229 4.9 75.9 1.0
C A:ALA307 4.9 66.2 1.0
CG A:MET306 4.9 62.4 1.0

Chlorine binding site 3 out of 4 in 4uyl

Go back to Chlorine Binding Sites List in 4uyl
Chlorine binding site 3 out of 4 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl590

b:0.3
occ:1.00
 CL1 B:VNI590 0.0 0.3 1.0
C10 B:VNI590 1.8 0.8 1.0
C11 B:VNI590 2.7 98.8 1.0
C9 B:VNI590 2.7 96.9 1.0
CMD B:HEM580 3.6 95.5 1.0
CB B:ALA303 3.9 74.4 1.0
C12 B:VNI590 4.0 91.8 1.0
C8 B:VNI590 4.0 90.9 1.0
CG2 B:VAL135 4.2 94.7 1.0
O B:ALA303 4.2 61.0 1.0
C2D B:HEM580 4.3 99.1 1.0
C B:ALA303 4.4 71.4 1.0
C7 B:VNI590 4.5 93.8 1.0
CB B:ALA307 4.7 77.5 1.0
CD2 B:LEU304 4.7 80.8 1.0
CA B:ALA303 4.8 71.8 1.0
N B:LEU304 4.8 67.3 1.0
CE2 B:PHE130 4.8 86.7 1.0
CHD B:HEM580 4.8 82.2 1.0
C1D B:HEM580 4.9 91.0 1.0
CZ B:PHE130 5.0 92.6 1.0

Chlorine binding site 4 out of 4 in 4uyl

Go back to Chlorine Binding Sites List in 4uyl
Chlorine binding site 4 out of 4 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 Chlorine with other atoms in the Cl binding site number 4 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:Cl590

b:97.4
occ:1.00
 CL2 B:VNI590 0.0 97.4 1.0
C12 B:VNI590 1.8 91.8 1.0
N B:ALA307 2.2 77.1 1.0
CA B:ALA307 2.3 73.8 1.0
C B:MET306 2.6 76.3 1.0
C11 B:VNI590 2.7 98.8 1.0
C7 B:VNI590 2.9 93.8 1.0
CB B:ALA307 3.0 77.5 1.0
O B:MET306 3.0 90.8 1.0
CB B:MET306 3.3 75.5 1.0
C2 B:VNI590 3.3 86.6 1.0
O B:ALA303 3.5 61.0 1.0
CA B:MET306 3.5 75.8 1.0
C B:ALA307 3.6 75.5 1.0
C10 B:VNI590 4.0 0.8 1.0
C4 B:VNI590 4.1 63.7 1.0
CG B:MET306 4.1 79.1 1.0
C8 B:VNI590 4.1 90.9 1.0
O B:ALA307 4.2 73.2 1.0
N1 B:VNI590 4.2 86.3 1.0
N B:MET306 4.3 87.7 1.0
CZ B:PHE130 4.4 92.6 1.0
C3 B:VNI590 4.5 68.8 1.0
N2 B:VNI590 4.5 65.9 1.0
N B:GLY308 4.5 81.2 1.0
C9 B:VNI590 4.6 96.9 1.0
CE1 B:PHE130 4.6 90.1 1.0
CB B:HIS310 4.6 0.9 1.0
C B:ALA303 4.6 71.4 1.0
CG B:HIS310 4.7 0.1 1.0
CD2 B:HIS310 5.0 0.6 1.0
C5 B:VNI590 5.0 66.2 1.0
O1 B:VNI590 5.0 93.5 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: Fri Jul 26 02:36:52 2024

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