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Iron in PDB 3ksw: Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide)

Enzymatic activity of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide)

All present enzymatic activity of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide):
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide), PDB code: 3ksw was solved by G.I.Lepesheva, T.Y.Hargrove, S.Anderson, Z.Wawrzak, M.R.Waterman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.57 / 3.05
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 66.468, 66.468, 234.281, 90.00, 90.00, 120.00
R / Rfree (%) 24.5 / 29.2

Other elements in 3ksw:

The structure of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide) also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide) (pdb code 3ksw). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide), PDB code: 3ksw:

Iron binding site 1 out of 1 in 3ksw

Go back to Iron Binding Sites List in 3ksw
Iron binding site 1 out of 1 in the Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide)


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 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe488

b:71.2
occ:1.00
 FE A:HEM488 0.0 71.2 1.0
NAT A:VNF490 1.9 0.1 1.0
NA A:HEM488 2.0 71.3 1.0
NC A:HEM488 2.0 70.7 1.0
ND A:HEM488 2.1 73.0 1.0
NB A:HEM488 2.1 67.3 1.0
SG A:CYS422 2.2 10.1 1.0
CAF A:VNF490 2.3 99.4 1.0
C4C A:HEM488 3.0 73.8 1.0
C1D A:HEM488 3.0 77.1 1.0
C1A A:HEM488 3.0 73.4 1.0
C4A A:HEM488 3.1 69.8 1.0
C1B A:HEM488 3.1 69.6 1.0
C4D A:HEM488 3.1 76.9 1.0
C1C A:HEM488 3.1 71.6 1.0
C4B A:HEM488 3.1 70.1 1.0
CAR A:VNF490 3.1 0.0 1.0
CB A:CYS422 3.2 14.4 1.0
CHD A:HEM488 3.4 77.2 1.0
CHA A:HEM488 3.4 74.2 1.0
CHB A:HEM488 3.4 64.0 1.0
CHC A:HEM488 3.5 69.6 1.0
CAQ A:VNF490 3.6 0.6 1.0
NBC A:VNF490 4.0 0.1 1.0
CA A:CYS422 4.0 14.0 1.0
C2A A:HEM488 4.3 76.0 1.0
C3C A:HEM488 4.3 76.3 1.0
C3A A:HEM488 4.3 71.4 1.0
C2C A:HEM488 4.3 74.6 1.0
C2D A:HEM488 4.3 79.1 1.0
C2B A:HEM488 4.3 71.1 1.0
C3D A:HEM488 4.3 80.3 1.0
C3B A:HEM488 4.3 70.3 1.0
N A:ILE423 4.6 12.8 1.0
C A:CYS422 4.8 12.9 1.0

Reference:

G.I.Lepesheva, T.Y.Hargrove, S.Anderson, Y.Kleshchenko, V.Furtak, Z.Wawrzak, F.Villalta, M.R.Waterman. Structural Insights Into Inhibition of Sterol 14{Alpha}-Demethylase in the Human Pathogen Trypanosoma Cruzi. J.Biol.Chem. V. 285 25582 2010.
ISSN: ISSN 0021-9258
PubMed: 20530488
DOI: 10.1074/JBC.M110.133215
Page generated: Tue Aug 5 03:17:18 2025

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