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Iron in PDB 3p99: Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Brucei in Complex with DELTA7-14ALPHA-Methylene-Cyclopropyl-Dihydrolanosterol

Enzymatic activity of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Brucei in Complex with DELTA7-14ALPHA-Methylene-Cyclopropyl-Dihydrolanosterol

All present enzymatic activity of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Brucei in Complex with DELTA7-14ALPHA-Methylene-Cyclopropyl-Dihydrolanosterol:
1.14.13.70;

Protein crystallography data

The structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Brucei in Complex with DELTA7-14ALPHA-Methylene-Cyclopropyl-Dihydrolanosterol, PDB code: 3p99 was solved by G.I.Lepesheva, T.Y.Hargrove, M.R.Waterman, Z.Wawrzak, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.39 / 3.00
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 59.610, 80.570, 115.800, 107.93, 102.43, 99.57
R / Rfree (%) 22.3 / 27.1

Iron Binding Sites:

The binding sites of Iron atom in the Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Brucei in Complex with DELTA7-14ALPHA-Methylene-Cyclopropyl-Dihydrolanosterol (pdb code 3p99). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Brucei in Complex with DELTA7-14ALPHA-Methylene-Cyclopropyl-Dihydrolanosterol, PDB code: 3p99:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 3p99

Go back to Iron Binding Sites List in 3p99
Iron binding site 1 out of 4 in the Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Brucei in Complex with DELTA7-14ALPHA-Methylene-Cyclopropyl-Dihydrolanosterol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Brucei in Complex with DELTA7-14ALPHA-Methylene-Cyclopropyl-Dihydrolanosterol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe482

b:48.9
occ:1.00
 FE A:HEM482 0.0 48.9 1.0
NC A:HEM482 2.0 46.0 1.0
NA A:HEM482 2.1 51.0 1.0
ND A:HEM482 2.1 51.0 1.0
NB A:HEM482 2.1 47.4 1.0
SG A:CYS422 2.4 57.8 1.0
C4C A:HEM482 3.0 46.5 1.0
C1A A:HEM482 3.1 51.9 1.0
C1C A:HEM482 3.1 44.5 1.0
C1D A:HEM482 3.1 51.4 1.0
C4D A:HEM482 3.1 56.7 1.0
C4A A:HEM482 3.1 52.5 1.0
C4B A:HEM482 3.1 43.7 1.0
C1B A:HEM482 3.1 42.5 1.0
CHD A:HEM482 3.4 47.0 1.0
CHA A:HEM482 3.4 56.5 1.0
CHC A:HEM482 3.5 43.4 1.0
CB A:CYS422 3.5 60.7 1.0
CHB A:HEM482 3.5 43.9 1.0
CBG A:LNP490 4.2 63.3 1.0
CB A:ALA291 4.2 66.8 1.0
C3C A:HEM482 4.3 46.2 1.0
C2C A:HEM482 4.3 42.8 1.0
C2A A:HEM482 4.3 52.3 1.0
C3A A:HEM482 4.3 54.3 1.0
C2D A:HEM482 4.3 55.1 1.0
C3D A:HEM482 4.3 55.1 1.0
C3B A:HEM482 4.3 42.4 1.0
C2B A:HEM482 4.3 42.4 1.0
CA A:CYS422 4.4 61.5 1.0
CBF A:LNP490 4.7 64.0 1.0
CAR A:LNP490 4.9 65.8 1.0
N A:GLY424 4.9 59.5 1.0

Iron binding site 2 out of 4 in 3p99

Go back to Iron Binding Sites List in 3p99
Iron binding site 2 out of 4 in the Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Brucei in Complex with DELTA7-14ALPHA-Methylene-Cyclopropyl-Dihydrolanosterol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Brucei in Complex with DELTA7-14ALPHA-Methylene-Cyclopropyl-Dihydrolanosterol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe482

b:50.9
occ:1.00
 FE B:HEM482 0.0 50.9 1.0
NC B:HEM482 2.1 51.0 1.0
NA B:HEM482 2.1 46.7 1.0
NB B:HEM482 2.1 46.2 1.0
ND B:HEM482 2.1 47.9 1.0
SG B:CYS422 2.4 68.2 1.0
C4C B:HEM482 3.1 51.7 1.0
C4D B:HEM482 3.1 46.9 1.0
C1A B:HEM482 3.1 45.7 1.0
C1D B:HEM482 3.1 49.0 1.0
C4A B:HEM482 3.1 48.9 1.0
C1C B:HEM482 3.1 54.7 1.0
C1B B:HEM482 3.1 46.1 1.0
C4B B:HEM482 3.1 46.2 1.0
CHA B:HEM482 3.4 47.9 1.0
CHD B:HEM482 3.4 48.5 1.0
CHB B:HEM482 3.4 47.2 1.0
CHC B:HEM482 3.5 53.3 1.0
CB B:CYS422 3.5 63.8 1.0
CBG B:LNP490 3.6 62.3 0.8
C3C B:HEM482 4.3 54.4 1.0
C3A B:HEM482 4.3 49.8 1.0
C2C B:HEM482 4.3 54.9 1.0
C2A B:HEM482 4.3 45.8 1.0
C3B B:HEM482 4.3 47.1 1.0
C2B B:HEM482 4.3 49.2 1.0
C3D B:HEM482 4.3 48.3 1.0
C2D B:HEM482 4.3 49.9 1.0
CA B:CYS422 4.4 65.4 1.0
CB B:ALA291 4.4 71.1 1.0
CBF B:LNP490 4.4 63.7 0.8
O B:ALA291 4.9 71.4 1.0
CAR B:LNP490 4.9 62.5 0.8
N B:GLY424 4.9 67.1 1.0
N B:ILE423 5.0 66.5 1.0

Iron binding site 3 out of 4 in 3p99

Go back to Iron Binding Sites List in 3p99
Iron binding site 3 out of 4 in the Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Brucei in Complex with DELTA7-14ALPHA-Methylene-Cyclopropyl-Dihydrolanosterol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Brucei in Complex with DELTA7-14ALPHA-Methylene-Cyclopropyl-Dihydrolanosterol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe482

b:43.8
occ:1.00
 FE C:HEM482 0.0 43.8 1.0
NB C:HEM482 2.0 40.4 1.0
NC C:HEM482 2.0 45.0 1.0
NA C:HEM482 2.1 42.4 1.0
ND C:HEM482 2.1 39.8 1.0
SG C:CYS422 2.2 45.5 1.0
C4B C:HEM482 3.0 42.8 1.0
C1C C:HEM482 3.0 43.9 1.0
C1B C:HEM482 3.1 38.7 1.0
C1A C:HEM482 3.1 43.7 1.0
C4A C:HEM482 3.1 41.3 1.0
C4C C:HEM482 3.1 46.5 1.0
C4D C:HEM482 3.1 43.4 1.0
C1D C:HEM482 3.1 43.0 1.0
CB C:CYS422 3.4 47.5 1.0
CHC C:HEM482 3.4 43.1 1.0
CHA C:HEM482 3.4 45.4 1.0
CHB C:HEM482 3.5 36.0 1.0
CHD C:HEM482 3.5 46.2 1.0
CBG C:LNP490 3.7 79.6 1.0
CA C:CYS422 4.1 47.1 1.0
C3B C:HEM482 4.2 36.6 1.0
C2B C:HEM482 4.3 38.4 1.0
C2C C:HEM482 4.3 46.5 1.0
C3C C:HEM482 4.3 44.4 1.0
C2A C:HEM482 4.3 42.3 1.0
C3A C:HEM482 4.3 46.0 1.0
CBF C:LNP490 4.3 75.3 1.0
C3D C:HEM482 4.4 49.1 1.0
C2D C:HEM482 4.4 49.9 1.0
CB C:ALA291 4.4 52.4 1.0
O C:ALA291 4.7 54.4 1.0
CAR C:LNP490 4.7 73.8 1.0
N C:GLY424 4.8 48.5 1.0
N C:ILE423 4.8 47.2 1.0
C C:CYS422 4.9 47.1 1.0
CBH C:LNP490 5.0 75.2 1.0

Iron binding site 4 out of 4 in 3p99

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Iron binding site 4 out of 4 in the Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Brucei in Complex with DELTA7-14ALPHA-Methylene-Cyclopropyl-Dihydrolanosterol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Brucei in Complex with DELTA7-14ALPHA-Methylene-Cyclopropyl-Dihydrolanosterol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe482

b:44.0
occ:1.00
 FE D:HEM482 0.0 44.0 1.0
NA D:HEM482 2.0 38.3 1.0
NB D:HEM482 2.0 39.8 1.0
NC D:HEM482 2.1 39.6 1.0
ND D:HEM482 2.1 39.9 1.0
SG D:CYS422 2.3 44.6 1.0
C1B D:HEM482 3.1 36.9 1.0
C1A D:HEM482 3.1 39.7 1.0
C4A D:HEM482 3.1 38.0 1.0
C4B D:HEM482 3.1 35.9 1.0
C1C D:HEM482 3.1 41.0 1.0
C4C D:HEM482 3.1 39.6 1.0
C4D D:HEM482 3.1 41.2 1.0
C1D D:HEM482 3.1 41.9 1.0
CHB D:HEM482 3.4 37.2 1.0
CHC D:HEM482 3.4 38.9 1.0
CHA D:HEM482 3.4 44.9 1.0
CHD D:HEM482 3.4 43.3 1.0
CBG D:LNP490 3.6 58.1 0.8
CB D:CYS422 3.8 47.2 1.0
C2A D:HEM482 4.3 38.6 1.0
C2B D:HEM482 4.3 33.7 1.0
C3A D:HEM482 4.3 38.7 1.0
C3B D:HEM482 4.3 36.1 1.0
C3C D:HEM482 4.3 41.9 1.0
C2C D:HEM482 4.3 43.3 1.0
C2D D:HEM482 4.3 45.8 1.0
CA D:CYS422 4.3 49.0 1.0
C3D D:HEM482 4.3 42.3 1.0
CBF D:LNP490 4.4 57.8 0.8
CB D:ALA291 4.5 51.4 1.0
O D:ALA291 4.5 53.0 1.0
CAR D:LNP490 4.9 61.1 0.8
CBH D:LNP490 5.0 56.7 0.8
N D:GLY424 5.0 48.7 1.0

Reference:

T.Y.Hargrove, Z.Wawrzak, J.Liu, M.R.Waterman, W.D.Nes, G.I.Lepesheva. Structural Complex of Sterol 14ALPHA-Demethylase (CYP51) with 14ALPHA-Methylenecyclopropyl-DELTA7-24, 25-Dihydrolanosterol J.Lipid Res. V. 53 311 2012.
ISSN: ISSN 0022-2275
PubMed: 22135275
DOI: 10.1194/JLR.M021865
Page generated: Sun Aug 4 17:41:34 2024

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