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Iron in PDB 3k1o: Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with A Potential Antichagasic Drug, Posaconazole

Enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with A Potential Antichagasic Drug, Posaconazole

All present enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with A Potential Antichagasic Drug, Posaconazole:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with A Potential Antichagasic Drug, Posaconazole, PDB code: 3k1o 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) 29.17 / 2.89
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 63.121, 63.121, 229.302, 90.00, 90.00, 120.00
R / Rfree (%) 22.8 / 27.6

Other elements in 3k1o:

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with A Potential Antichagasic Drug, Posaconazole also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with A Potential Antichagasic Drug, Posaconazole (pdb code 3k1o). 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 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with A Potential Antichagasic Drug, Posaconazole, PDB code: 3k1o:

Iron binding site 1 out of 1 in 3k1o

Go back to Iron Binding Sites List in 3k1o
Iron binding site 1 out of 1 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with A Potential Antichagasic Drug, Posaconazole


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 (CYP51) From Trypanosoma Cruzi in Complex with A Potential Antichagasic Drug, Posaconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe488

b:58.2
occ:1.00
 FE A:HEM488 0.0 58.2 1.0
NB A:HEM488 1.7 51.3 1.0
NC A:HEM488 1.7 54.4 1.0
NA A:HEM488 1.8 51.7 1.0
ND A:HEM488 1.9 56.2 1.0
NBD A:POZ490 2.1 59.6 1.0
SG A:CYS422 2.2 45.4 1.0
C4B A:HEM488 2.7 54.0 1.0
C1C A:HEM488 2.8 54.6 1.0
C1B A:HEM488 2.8 51.0 1.0
C4A A:HEM488 2.8 51.9 1.0
C4C A:HEM488 2.9 54.9 1.0
C1A A:HEM488 2.9 51.9 1.0
C4D A:HEM488 2.9 57.1 1.0
C1D A:HEM488 2.9 56.9 1.0
CAS A:POZ490 3.0 62.8 1.0
CAQ A:POZ490 3.1 61.4 1.0
CHC A:HEM488 3.2 53.1 1.0
CB A:CYS422 3.2 45.2 1.0
CHB A:HEM488 3.3 49.5 1.0
CHA A:HEM488 3.3 54.0 1.0
CHD A:HEM488 3.3 56.8 1.0
CA A:CYS422 3.8 45.4 1.0
C3B A:HEM488 4.0 52.5 1.0
C2B A:HEM488 4.0 51.2 1.0
C2C A:HEM488 4.0 53.0 1.0
C3A A:HEM488 4.0 51.9 1.0
C3C A:HEM488 4.0 53.9 1.0
C2A A:HEM488 4.1 52.9 1.0
NBV A:POZ490 4.1 65.1 1.0
NBE A:POZ490 4.1 62.4 1.0
C2D A:HEM488 4.1 57.3 1.0
C3D A:HEM488 4.2 58.1 1.0
N A:ILE423 4.4 46.2 1.0
C A:CYS422 4.6 45.6 1.0
N A:GLY424 4.7 43.8 1.0
CD2 A:PHE415 5.0 36.8 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: Sun Aug 4 13:42:00 2024

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