Atomistry » Chlorine » PDB 4uvr-4v3k » 4uyl
Atomistry »
  Chlorine »
    PDB 4uvr-4v3k »
      4uyl »

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 11 22:18:09 2025

Last articles

Mg in 3FI8
Mg in 3FHX
Mg in 3FHT
Mg in 3FHL
Mg in 3FGO
Mg in 3FFU
Mg in 3FG9
Mg in 3FHD
Mg in 3FHA
Mg in 3FGU
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy