Atomistry » Iron » PDB 4ccx-4cun » 4ck8
Atomistry »
  Iron »
    PDB 4ccx-4cun »
      4ck8 »

Iron in PDB 4ck8: Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)

Enzymatic activity of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)

All present enzymatic activity of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd):
1.14.13.70;

Protein crystallography data

The structure of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd), PDB code: 4ck8 was solved by L.Friggeri, Z.Wawrzak, S.Tortorella, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.62
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.900, 137.180, 152.430, 90.00, 90.00, 90.00
R / Rfree (%) 23.541 / 28.619

Other elements in 4ck8:

The structure of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) also contains other interesting chemical elements:

Chlorine (Cl) 8 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) (pdb code 4ck8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd), PDB code: 4ck8:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4ck8

Go back to Iron Binding Sites List in 4ck8
Iron binding site 1 out of 2 in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1480

b:31.6
occ:1.00
 FE A:HEM1480 0.0 31.6 1.0
ND A:HEM1480 1.8 29.8 1.0
NA A:HEM1480 2.0 24.8 1.0
NAX A:LFD1490 2.0 82.6 1.0
NB A:HEM1480 2.1 23.3 1.0
NC A:HEM1480 2.1 27.7 1.0
SG A:CYS422 2.2 56.3 1.0
C4D A:HEM1480 2.8 27.9 1.0
C1D A:HEM1480 2.8 27.4 1.0
CAP A:LFD1490 2.9 70.1 1.0
C1A A:HEM1480 2.9 28.9 1.0
C4B A:HEM1480 3.0 28.1 1.0
C4A A:HEM1480 3.0 27.5 1.0
C1B A:HEM1480 3.0 27.7 1.0
C4C A:HEM1480 3.0 34.4 1.0
CAF A:LFD1490 3.1 75.8 1.0
C1C A:HEM1480 3.1 31.2 1.0
CB A:CYS422 3.3 43.6 1.0
CHA A:HEM1480 3.3 27.1 1.0
CHD A:HEM1480 3.3 32.1 1.0
CHB A:HEM1480 3.4 28.8 1.0
CHC A:HEM1480 3.5 29.5 1.0
C2D A:HEM1480 4.1 33.2 1.0
NBM A:LFD1490 4.1 60.7 1.0
C3D A:HEM1480 4.1 32.5 1.0
C2A A:HEM1480 4.1 27.7 1.0
C3A A:HEM1480 4.1 29.1 1.0
CAO A:LFD1490 4.1 63.4 1.0
CA A:CYS422 4.2 47.7 1.0
C3B A:HEM1480 4.2 26.7 1.0
C2B A:HEM1480 4.2 25.6 1.0
C3C A:HEM1480 4.2 31.5 1.0
C2C A:HEM1480 4.3 31.9 1.0
N A:GLY424 4.8 39.0 1.0
C A:CYS422 5.0 53.6 1.0

Iron binding site 2 out of 2 in 4ck8

Go back to Iron Binding Sites List in 4ck8
Iron binding site 2 out of 2 in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1480

b:32.0
occ:1.00
 FE B:HEM1480 0.0 32.0 1.0
ND B:HEM1480 1.8 29.6 1.0
NA B:HEM1480 2.0 24.4 1.0
NAX B:LFD1490 2.0 91.2 1.0
NB B:HEM1480 2.1 23.5 1.0
NC B:HEM1480 2.1 23.9 1.0
SG B:CYS422 2.2 56.9 1.0
C1D B:HEM1480 2.8 27.1 1.0
C4D B:HEM1480 2.8 27.4 1.0
C1A B:HEM1480 3.0 29.1 1.0
CAP B:LFD1490 3.0 75.1 1.0
C4C B:HEM1480 3.0 31.6 1.0
CAF B:LFD1490 3.0 77.1 1.0
C1B B:HEM1480 3.0 24.7 1.0
C4A B:HEM1480 3.0 28.6 1.0
C4B B:HEM1480 3.0 28.3 1.0
C1C B:HEM1480 3.1 31.1 1.0
CHD B:HEM1480 3.3 29.2 1.0
CHA B:HEM1480 3.4 30.2 1.0
CHB B:HEM1480 3.4 24.1 1.0
CB B:CYS422 3.5 42.0 1.0
CHC B:HEM1480 3.5 27.6 1.0
CAO B:LFD1490 4.1 93.5 1.0
NBM B:LFD1490 4.1 91.4 1.0
C2D B:HEM1480 4.1 31.8 1.0
C3D B:HEM1480 4.1 32.9 1.0
C2A B:HEM1480 4.1 29.9 1.0
C3A B:HEM1480 4.2 28.9 1.0
C3C B:HEM1480 4.2 32.7 1.0
C2B B:HEM1480 4.2 25.6 1.0
C3B B:HEM1480 4.3 27.8 1.0
C2C B:HEM1480 4.3 30.5 1.0
CA B:CYS422 4.3 48.1 1.0

Reference:

L.Friggeri, T.Y.Hargrove, G.Rachakonda, A.D.Williams, Z.Wawrzak, R.Di Santo, D.De Vita, M.R.Waterman, S.Tortorella, F.Villalta, G.I.Lepesheva. Structural Basis For Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14ALPHA-Demethylase: Two Regions of the Enzyme Molecule Potentiate Its Inhibition. J.Med.Chem. V. 57 6704 2014.
ISSN: ISSN 0022-2623
PubMed: 25033013
DOI: 10.1021/JM500739F
Page generated: Mon Aug 5 00:36:35 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy