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Iron in PDB 3l4d: Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Leishmania Infantum in Complex with Fluconazole

Enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Leishmania Infantum in Complex with Fluconazole

All present enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Leishmania Infantum in Complex with Fluconazole:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Leishmania Infantum in Complex with Fluconazole, PDB code: 3l4d was solved by G.I.Lepesheva, T.Y.Hargrove, Z.Wawrzak, M.R.Waterman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.80 / 2.75
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 84.891, 118.509, 100.960, 90.00, 104.82, 90.00
R / Rfree (%) 21.9 / 26.7

Other elements in 3l4d:

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Leishmania Infantum in Complex with Fluconazole also contains other interesting chemical elements:

Fluorine (F) 8 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Leishmania Infantum in Complex with Fluconazole (pdb code 3l4d). 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 Leishmania Infantum in Complex with Fluconazole, PDB code: 3l4d:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 3l4d

Go back to Iron Binding Sites List in 3l4d
Iron binding site 1 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Leishmania Infantum in Complex with Fluconazole


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 Leishmania Infantum in Complex with Fluconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe481

b:50.3
occ:1.00
 FE A:HEM481 0.0 50.3 1.0
N5 A:TPF490 1.9 29.4 1.0
NA A:HEM481 2.0 56.7 1.0
NC A:HEM481 2.0 52.6 1.0
NB A:HEM481 2.1 54.1 1.0
ND A:HEM481 2.1 52.8 1.0
SG A:CYS422 2.3 56.1 1.0
C7 A:TPF490 2.6 31.3 1.0
C4C A:HEM481 3.0 54.8 1.0
C4A A:HEM481 3.0 55.0 1.0
C1C A:HEM481 3.1 56.0 1.0
C6 A:TPF490 3.1 35.1 1.0
C1A A:HEM481 3.1 51.5 1.0
C1B A:HEM481 3.1 48.5 1.0
C1D A:HEM481 3.1 51.0 1.0
C4B A:HEM481 3.1 53.6 1.0
C4D A:HEM481 3.1 52.8 1.0
CHD A:HEM481 3.4 51.1 1.0
CHB A:HEM481 3.4 47.5 1.0
CB A:CYS422 3.4 56.9 1.0
CHA A:HEM481 3.5 53.1 1.0
CHC A:HEM481 3.5 55.8 1.0
N6 A:TPF490 3.9 33.1 1.0
N4 A:TPF490 4.1 40.3 1.0
CA A:CYS422 4.2 57.2 1.0
C3C A:HEM481 4.3 58.5 1.0
C3A A:HEM481 4.3 54.4 1.0
C2C A:HEM481 4.3 59.2 1.0
C2A A:HEM481 4.3 51.5 1.0
C2B A:HEM481 4.3 56.0 1.0
C3B A:HEM481 4.3 54.7 1.0
C2D A:HEM481 4.3 51.7 1.0
C3D A:HEM481 4.4 48.2 1.0
N A:ILE423 4.9 54.1 1.0
N A:GLY424 4.9 53.3 1.0
C A:CYS422 5.0 55.5 1.0

Iron binding site 2 out of 4 in 3l4d

Go back to Iron Binding Sites List in 3l4d
Iron binding site 2 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Leishmania Infantum in Complex with Fluconazole


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 Leishmania Infantum in Complex with Fluconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe481

b:52.0
occ:1.00
 FE B:HEM481 0.0 52.0 1.0
N5 B:TPF490 1.9 31.7 1.0
NA B:HEM481 2.0 55.4 1.0
NB B:HEM481 2.0 59.4 1.0
NC B:HEM481 2.1 56.7 1.0
ND B:HEM481 2.1 54.4 1.0
SG B:CYS422 2.3 61.0 1.0
C7 B:TPF490 2.8 30.0 1.0
C6 B:TPF490 3.0 41.0 1.0
C1A B:HEM481 3.1 56.0 1.0
C4B B:HEM481 3.1 60.0 1.0
C4A B:HEM481 3.1 53.0 1.0
C1C B:HEM481 3.1 56.6 1.0
C1B B:HEM481 3.1 56.7 1.0
C4C B:HEM481 3.1 57.0 1.0
C4D B:HEM481 3.1 53.6 1.0
C1D B:HEM481 3.1 52.8 1.0
CB B:CYS422 3.4 60.6 1.0
CHA B:HEM481 3.4 54.8 1.0
CHC B:HEM481 3.4 60.5 1.0
CHB B:HEM481 3.4 54.1 1.0
CHD B:HEM481 3.4 49.4 1.0
N6 B:TPF490 3.9 35.1 1.0
N4 B:TPF490 4.1 40.3 1.0
CA B:CYS422 4.2 59.5 1.0
C3B B:HEM481 4.3 59.3 1.0
C2A B:HEM481 4.3 56.2 1.0
C3C B:HEM481 4.3 60.1 1.0
C2C B:HEM481 4.3 60.6 1.0
C2B B:HEM481 4.3 58.9 1.0
C3A B:HEM481 4.3 57.5 1.0
C3D B:HEM481 4.3 55.8 1.0
C2D B:HEM481 4.3 56.7 1.0
N B:GLY424 5.0 59.1 1.0
C B:CYS422 5.0 57.4 1.0

Iron binding site 3 out of 4 in 3l4d

Go back to Iron Binding Sites List in 3l4d
Iron binding site 3 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Leishmania Infantum in Complex with Fluconazole


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 Leishmania Infantum in Complex with Fluconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe481

b:51.8
occ:1.00
 FE C:HEM481 0.0 51.8 1.0
N5 C:TPF490 1.9 32.8 1.0
NA C:HEM481 2.0 54.7 1.0
NB C:HEM481 2.0 54.3 1.0
NC C:HEM481 2.1 55.0 1.0
ND C:HEM481 2.1 54.5 1.0
SG C:CYS422 2.3 51.6 1.0
C7 C:TPF490 2.6 32.7 1.0
C6 C:TPF490 3.0 37.3 1.0
C4A C:HEM481 3.1 52.7 1.0
C1B C:HEM481 3.1 51.2 1.0
C4C C:HEM481 3.1 48.7 1.0
C1A C:HEM481 3.1 53.1 1.0
C1D C:HEM481 3.1 51.8 1.0
C4B C:HEM481 3.1 56.1 1.0
C4D C:HEM481 3.1 58.4 1.0
C1C C:HEM481 3.1 56.2 1.0
CB C:CYS422 3.3 51.6 1.0
CHB C:HEM481 3.4 51.5 1.0
CHD C:HEM481 3.4 46.2 1.0
CHA C:HEM481 3.4 55.5 1.0
CHC C:HEM481 3.5 53.3 1.0
N6 C:TPF490 3.9 37.4 1.0
CA C:CYS422 4.0 52.4 1.0
N4 C:TPF490 4.1 40.7 1.0
C3A C:HEM481 4.3 53.8 1.0
C2B C:HEM481 4.3 53.6 1.0
C3C C:HEM481 4.3 50.5 1.0
C3B C:HEM481 4.3 55.3 1.0
C2A C:HEM481 4.3 51.2 1.0
C2C C:HEM481 4.3 55.1 1.0
C2D C:HEM481 4.3 56.1 1.0
C3D C:HEM481 4.3 60.2 1.0
N C:GLY424 4.7 48.1 1.0
C C:CYS422 4.7 51.9 1.0
N C:ILE423 4.8 52.1 1.0

Iron binding site 4 out of 4 in 3l4d

Go back to Iron Binding Sites List in 3l4d
Iron binding site 4 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Leishmania Infantum in Complex with Fluconazole


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 Leishmania Infantum in Complex with Fluconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe481

b:58.8
occ:1.00
 FE D:HEM481 0.0 58.8 1.0
N5 D:TPF490 1.9 55.9 1.0
NB D:HEM481 2.0 57.1 1.0
NC D:HEM481 2.0 54.5 1.0
NA D:HEM481 2.0 60.7 1.0
ND D:HEM481 2.1 61.2 1.0
SG D:CYS422 2.3 62.0 1.0
C7 D:TPF490 2.7 58.5 1.0
C6 D:TPF490 3.0 59.4 1.0
C4B D:HEM481 3.0 56.5 1.0
C1C D:HEM481 3.0 56.3 1.0
C1A D:HEM481 3.1 61.8 1.0
C4C D:HEM481 3.1 53.6 1.0
C4D D:HEM481 3.1 63.6 1.0
C1B D:HEM481 3.1 59.2 1.0
C4A D:HEM481 3.1 60.8 1.0
C1D D:HEM481 3.1 60.1 1.0
CHC D:HEM481 3.4 57.6 1.0
CHA D:HEM481 3.4 64.1 1.0
CHD D:HEM481 3.4 58.0 1.0
CHB D:HEM481 3.4 58.1 1.0
CB D:CYS422 3.6 58.9 1.0
N6 D:TPF490 3.9 54.9 1.0
CA D:CYS422 4.0 59.0 1.0
N4 D:TPF490 4.0 55.5 1.0
C2C D:HEM481 4.3 54.5 1.0
C3B D:HEM481 4.3 56.6 1.0
C3C D:HEM481 4.3 54.3 1.0
C2A D:HEM481 4.3 61.6 1.0
C2B D:HEM481 4.3 59.7 1.0
C3A D:HEM481 4.3 61.0 1.0
C3D D:HEM481 4.3 64.8 1.0
C2D D:HEM481 4.3 61.9 1.0
C D:CYS422 4.9 56.8 1.0
N D:ILE423 4.9 55.7 1.0
N D:GLY424 5.0 54.7 1.0

Reference:

T.Y.Hargrove, Z.Wawrzak, J.Liu, W.D.Nes, M.R.Waterman, G.I.Lepesheva. Substrate Preferences and Catalytic Parameters Determined By Structural Characteristics of Sterol 14{Alpha}-Demethylase (CYP51) From Leishmania Infantum. J.Biol.Chem. V. 286 26838 2011.
ISSN: ISSN 0021-9258
PubMed: 21632531
DOI: 10.1074/JBC.M111.237099
Page generated: Sun Aug 4 14:05:16 2024

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