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Iron in PDB 3g1q: Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Ligand Free State

Enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Ligand Free State

All present enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Ligand Free State:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Ligand Free State, PDB code: 3g1q was solved by G.I.Lepesheva, T.Y.Hargrove, J.Harp, Z.Wawrzak, M.R.Waterman, H.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.62 / 1.89
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 59.823, 79.874, 117.146, 74.21, 81.56, 68.49
R / Rfree (%) 19.5 / 23.4

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Ligand Free State (pdb code 3g1q). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Ligand Free State, PDB code: 3g1q:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 3g1q

Go back to Iron Binding Sites List in 3g1q
Iron binding site 1 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Ligand Free State


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 Brucei in Ligand Free State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe480

b:18.7
occ:1.00
 FE A:HEM480 0.0 18.7 1.0
NA A:HEM480 2.0 16.9 1.0
ND A:HEM480 2.1 19.2 1.0
NB A:HEM480 2.1 19.1 1.0
NC A:HEM480 2.1 16.6 1.0
SG A:CYS422 2.3 18.0 1.0
O A:HOH525 2.9 32.5 1.0
C1D A:HEM480 3.1 16.1 1.0
C4A A:HEM480 3.1 15.9 1.0
C4C A:HEM480 3.1 16.1 1.0
C4D A:HEM480 3.1 19.0 1.0
C1B A:HEM480 3.1 16.9 1.0
C1A A:HEM480 3.1 15.7 1.0
C4B A:HEM480 3.1 18.2 1.0
C1C A:HEM480 3.2 16.0 1.0
CB A:CYS422 3.3 18.1 1.0
CHD A:HEM480 3.4 18.2 1.0
CHB A:HEM480 3.4 16.4 1.0
CHA A:HEM480 3.5 18.7 1.0
CHC A:HEM480 3.5 16.7 1.0
CA A:CYS422 4.0 19.0 1.0
C2D A:HEM480 4.2 19.3 1.0
C3A A:HEM480 4.3 16.0 1.0
C2B A:HEM480 4.3 18.0 1.0
C2A A:HEM480 4.3 14.8 1.0
C3B A:HEM480 4.3 19.6 1.0
C3D A:HEM480 4.3 20.6 1.0
C3C A:HEM480 4.3 17.2 1.0
C2C A:HEM480 4.4 18.3 1.0
O A:ALA291 4.4 20.3 1.0
N A:GLY424 4.5 20.9 1.0
CB A:ALA291 4.5 21.1 1.0
N A:ILE423 4.6 21.0 1.0
C A:CYS422 4.7 20.5 1.0
CA A:GLY424 4.9 20.5 1.0
C A:ALA291 5.0 18.3 1.0

Iron binding site 2 out of 4 in 3g1q

Go back to Iron Binding Sites List in 3g1q
Iron binding site 2 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Ligand Free State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Ligand Free State within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe480

b:21.5
occ:1.00
 FE B:HEM480 0.0 21.5 1.0
NA B:HEM480 2.0 20.7 1.0
NB B:HEM480 2.0 21.1 1.0
ND B:HEM480 2.1 23.8 1.0
NC B:HEM480 2.1 20.4 1.0
SG B:CYS422 2.4 21.6 1.0
C4A B:HEM480 3.0 21.9 1.0
C1B B:HEM480 3.0 21.8 1.0
C1D B:HEM480 3.1 20.9 1.0
C4C B:HEM480 3.1 19.0 1.0
O B:HOH551 3.1 34.3 1.0
C4D B:HEM480 3.1 22.8 1.0
C4B B:HEM480 3.1 25.5 1.0
C1A B:HEM480 3.1 19.5 1.0
C1C B:HEM480 3.1 19.6 1.0
CB B:CYS422 3.3 24.7 1.0
CHB B:HEM480 3.4 19.0 1.0
CHD B:HEM480 3.4 20.9 1.0
CHA B:HEM480 3.5 19.5 1.0
CHC B:HEM480 3.5 18.8 1.0
CA B:CYS422 4.0 25.5 1.0
O B:ALA291 4.2 23.0 1.0
C3A B:HEM480 4.2 21.0 1.0
C2B B:HEM480 4.3 18.9 1.0
C2D B:HEM480 4.3 22.5 1.0
C3C B:HEM480 4.3 19.7 1.0
C2A B:HEM480 4.3 21.9 1.0
C3D B:HEM480 4.3 25.4 1.0
C2C B:HEM480 4.3 21.4 1.0
C3B B:HEM480 4.3 21.9 1.0
CB B:ALA291 4.5 20.9 1.0
N B:GLY424 4.5 21.9 1.0
N B:ILE423 4.7 21.9 1.0
C B:CYS422 4.7 24.2 1.0
C B:ALA291 4.9 20.3 1.0
CA B:GLY424 4.9 23.0 1.0

Iron binding site 3 out of 4 in 3g1q

Go back to Iron Binding Sites List in 3g1q
Iron binding site 3 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Ligand Free State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Ligand Free State within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe480

b:21.6
occ:1.00
 FE C:HEM480 0.0 21.6 1.0
ND C:HEM480 2.0 18.7 1.0
NA C:HEM480 2.0 17.6 1.0
NB C:HEM480 2.0 19.3 1.0
NC C:HEM480 2.1 21.2 1.0
SG C:CYS422 2.3 20.6 1.0
C4A C:HEM480 3.0 18.1 1.0
C4B C:HEM480 3.0 21.6 1.0
C1D C:HEM480 3.1 21.1 1.0
O C:HOH523 3.1 39.3 1.0
C4D C:HEM480 3.1 20.4 1.0
C1B C:HEM480 3.1 21.2 1.0
C1A C:HEM480 3.1 20.9 1.0
C1C C:HEM480 3.1 22.4 1.0
C4C C:HEM480 3.1 19.8 1.0
CB C:CYS422 3.3 20.4 1.0
CHC C:HEM480 3.4 21.1 1.0
CHD C:HEM480 3.5 19.5 1.0
CHB C:HEM480 3.5 19.9 1.0
CHA C:HEM480 3.5 21.6 1.0
CA C:CYS422 4.0 22.1 1.0
O C:ALA291 4.2 26.5 1.0
C3A C:HEM480 4.2 21.4 1.0
C3B C:HEM480 4.3 21.8 1.0
C2A C:HEM480 4.3 19.1 1.0
C2B C:HEM480 4.3 21.6 1.0
C2D C:HEM480 4.3 20.9 1.0
C3D C:HEM480 4.3 20.5 1.0
C3C C:HEM480 4.3 22.5 1.0
C2C C:HEM480 4.3 22.1 1.0
N C:GLY424 4.6 23.5 1.0
CB C:ALA291 4.6 27.4 1.0
C C:CYS422 4.7 21.6 1.0
N C:ILE423 4.7 21.8 1.0
C C:ALA291 4.9 27.4 1.0
CA C:GLY424 5.0 24.4 1.0

Iron binding site 4 out of 4 in 3g1q

Go back to Iron Binding Sites List in 3g1q
Iron binding site 4 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Ligand Free State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Ligand Free State within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe480

b:27.4
occ:1.00
 FE D:HEM480 0.0 27.4 1.0
NA D:HEM480 2.0 28.8 1.0
ND D:HEM480 2.1 29.0 1.0
NC D:HEM480 2.1 26.2 1.0
NB D:HEM480 2.1 26.1 1.0
SG D:CYS422 2.3 27.5 1.0
C4A D:HEM480 3.0 28.5 1.0
C1D D:HEM480 3.0 28.5 1.0
C1A D:HEM480 3.1 29.0 1.0
C1B D:HEM480 3.1 25.8 1.0
C4C D:HEM480 3.1 24.9 1.0
C4D D:HEM480 3.1 28.6 1.0
C4B D:HEM480 3.1 25.9 1.0
C1C D:HEM480 3.2 26.1 1.0
CB D:CYS422 3.3 29.5 1.0
CHD D:HEM480 3.4 23.8 1.0
CHB D:HEM480 3.4 25.3 1.0
CHA D:HEM480 3.5 28.9 1.0
CHC D:HEM480 3.5 26.7 1.0
CA D:CYS422 4.1 29.8 1.0
C3A D:HEM480 4.3 27.6 1.0
O D:ALA291 4.3 24.9 1.0
C2D D:HEM480 4.3 29.7 1.0
C2A D:HEM480 4.3 30.7 1.0
C2B D:HEM480 4.3 26.8 1.0
C3B D:HEM480 4.3 26.4 1.0
C3D D:HEM480 4.3 29.2 1.0
C3C D:HEM480 4.3 25.3 1.0
C2C D:HEM480 4.4 26.9 1.0
CB D:ALA291 4.5 26.7 1.0
N D:GLY424 4.6 27.9 1.0
C D:CYS422 4.8 29.6 1.0
N D:ILE423 4.8 26.9 1.0
C D:ALA291 4.9 24.1 1.0

Reference:

G.I.Lepesheva, H.W.Park, T.Y.Hargrove, B.Vanhollebeke, Z.Wawrzak, J.M.Harp, M.Sundaramoorthy, W.D.Nes, E.Pays, M.Chaudhuri, F.Villalta, M.R.Waterman. Crystal Structures of Trypanosoma Brucei Sterol 14ALPHA-Demethylase and Implications For Selective Treatment of Human Infections. J.Biol.Chem. V. 285 1773 2010.
ISSN: ISSN 0021-9258
PubMed: 19923211
DOI: 10.1074/JBC.M109.067470
Page generated: Sun Aug 4 10:21:13 2024

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