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Iron in PDB 4uhi: Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group

Enzymatic activity of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group

All present enzymatic activity of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group:
1.14.13.70;

Protein crystallography data

The structure of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group, PDB code: 4uhi was solved by T.Y.Hargrove, Z.Wawrzak, G.I Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.01 / 2.04
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 168.663, 145.869, 115.987, 90.00, 127.15, 90.00
R / Rfree (%) 21.5 / 23.3

Other elements in 4uhi:

The structure of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group also contains other interesting chemical elements:

Fluorine (F) 16 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group (pdb code 4uhi). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group, PDB code: 4uhi:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 4uhi

Go back to Iron Binding Sites List in 4uhi
Iron binding site 1 out of 4 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe540

b:21.0
occ:1.00
 FE A:HEM540 0.0 21.0 1.0
ND A:HEM540 1.9 19.7 1.0
NA A:HEM540 2.0 19.5 1.0
NAX A:VFV580 2.0 29.3 1.0
NB A:HEM540 2.1 18.1 1.0
NC A:HEM540 2.1 21.9 1.0
SG A:CYS449 2.3 23.3 1.0
C1D A:HEM540 2.9 20.3 1.0
C4D A:HEM540 2.9 22.5 1.0
CAU A:VFV580 3.0 27.2 1.0
CAG A:VFV580 3.0 28.0 1.0
C1A A:HEM540 3.0 20.6 1.0
C1B A:HEM540 3.0 19.8 1.0
C4C A:HEM540 3.0 21.7 1.0
C4A A:HEM540 3.0 20.7 1.0
C4B A:HEM540 3.0 17.7 1.0
C1C A:HEM540 3.1 19.4 1.0
CHD A:HEM540 3.4 23.5 1.0
CB A:CYS449 3.4 23.6 1.0
CHA A:HEM540 3.4 20.5 1.0
CHB A:HEM540 3.4 20.2 1.0
CHC A:HEM540 3.5 17.6 1.0
CA A:CYS449 4.1 24.5 1.0
C2D A:HEM540 4.1 21.0 1.0
NBO A:VFV580 4.1 26.9 1.0
CAT A:VFV580 4.1 27.7 1.0
C3D A:HEM540 4.1 22.8 1.0
C3A A:HEM540 4.2 20.4 1.0
C2A A:HEM540 4.2 22.3 1.0
C3C A:HEM540 4.2 22.4 1.0
C2B A:HEM540 4.2 18.5 1.0
C2C A:HEM540 4.2 22.9 1.0
C3B A:HEM540 4.3 19.9 1.0
CD1 A:ILE377 4.7 40.0 1.0
N A:ILE450 4.9 27.4 1.0
C A:CYS449 5.0 29.2 1.0
N A:GLY451 5.0 27.4 1.0

Iron binding site 2 out of 4 in 4uhi

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Iron binding site 2 out of 4 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe540

b:24.5
occ:1.00
 FE B:HEM540 0.0 24.5 1.0
ND B:HEM540 1.9 22.9 1.0
NA B:HEM540 2.0 21.1 1.0
NC B:HEM540 2.0 20.0 1.0
NAX B:VFV580 2.1 29.8 1.0
NB B:HEM540 2.1 21.0 1.0
SG B:CYS449 2.3 31.1 1.0
CAU B:VFV580 2.9 30.7 1.0
C1D B:HEM540 2.9 23.2 1.0
C4D B:HEM540 2.9 23.1 1.0
C1A B:HEM540 3.0 24.7 1.0
C4A B:HEM540 3.0 23.2 1.0
C4C B:HEM540 3.0 20.3 1.0
C4B B:HEM540 3.0 22.5 1.0
C1B B:HEM540 3.1 23.8 1.0
C1C B:HEM540 3.1 21.5 1.0
CAG B:VFV580 3.1 31.8 1.0
CHD B:HEM540 3.4 23.3 1.0
CHA B:HEM540 3.4 24.2 1.0
CB B:CYS449 3.4 26.6 1.0
CHB B:HEM540 3.4 24.1 1.0
CHC B:HEM540 3.5 24.2 1.0
NBO B:VFV580 4.1 35.5 1.0
CA B:CYS449 4.1 29.5 1.0
C2D B:HEM540 4.1 23.3 1.0
C3D B:HEM540 4.2 24.0 1.0
C2A B:HEM540 4.2 24.5 1.0
C3A B:HEM540 4.2 18.8 1.0
CAT B:VFV580 4.2 32.3 1.0
C3C B:HEM540 4.2 19.6 1.0
C2C B:HEM540 4.2 21.2 1.0
C2B B:HEM540 4.3 21.2 1.0
C3B B:HEM540 4.3 22.8 1.0
CD1 B:ILE377 4.7 43.5 1.0
N B:GLY451 4.9 25.2 1.0

Iron binding site 3 out of 4 in 4uhi

Go back to Iron Binding Sites List in 4uhi
Iron binding site 3 out of 4 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe540

b:32.2
occ:1.00
 FE C:HEM540 0.0 32.2 1.0
ND C:HEM540 1.9 31.7 1.0
NA C:HEM540 2.0 28.3 1.0
NC C:HEM540 2.0 27.9 1.0
NAX C:VFV580 2.1 34.1 1.0
NB C:HEM540 2.1 32.7 1.0
SG C:CYS449 2.2 37.2 1.0
C4D C:HEM540 2.9 34.1 1.0
C1D C:HEM540 2.9 29.9 1.0
CAU C:VFV580 3.0 35.7 1.0
C1A C:HEM540 3.0 33.0 1.0
C4C C:HEM540 3.0 30.9 1.0
C4B C:HEM540 3.0 32.5 1.0
C4A C:HEM540 3.0 31.8 1.0
C1B C:HEM540 3.1 35.0 1.0
C1C C:HEM540 3.1 29.5 1.0
CAG C:VFV580 3.1 33.3 1.0
CB C:CYS449 3.3 31.1 1.0
CHA C:HEM540 3.4 35.2 1.0
CHD C:HEM540 3.4 30.9 1.0
CHC C:HEM540 3.4 28.0 1.0
CHB C:HEM540 3.5 32.5 1.0
CA C:CYS449 4.0 32.7 1.0
NBO C:VFV580 4.1 34.6 1.0
C2D C:HEM540 4.2 31.7 1.0
C3D C:HEM540 4.2 32.7 1.0
CAT C:VFV580 4.2 33.2 1.0
C2A C:HEM540 4.2 28.6 1.0
C3C C:HEM540 4.2 26.2 1.0
C3A C:HEM540 4.2 32.1 1.0
C2C C:HEM540 4.2 32.3 1.0
C2B C:HEM540 4.3 29.6 1.0
C3B C:HEM540 4.3 32.1 1.0
CD1 C:ILE377 4.9 44.8 1.0
N C:ILE450 4.9 29.9 1.0
C C:CYS449 4.9 35.5 1.0
N C:CYS449 5.0 31.6 1.0

Iron binding site 4 out of 4 in 4uhi

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Iron binding site 4 out of 4 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe540

b:32.4
occ:1.00
 FE D:HEM540 0.0 32.4 1.0
ND D:HEM540 1.9 32.0 1.0
NA D:HEM540 2.0 27.6 1.0
NAX D:VFV580 2.1 31.9 1.0
NC D:HEM540 2.1 28.9 1.0
NB D:HEM540 2.1 27.6 1.0
SG D:CYS449 2.3 37.3 1.0
C1D D:HEM540 2.9 33.1 1.0
C4D D:HEM540 2.9 37.5 1.0
C1A D:HEM540 3.0 33.9 1.0
CAU D:VFV580 3.0 33.4 1.0
C4A D:HEM540 3.0 31.7 1.0
C4C D:HEM540 3.0 30.2 1.0
C4B D:HEM540 3.0 28.9 1.0
C1B D:HEM540 3.0 29.4 1.0
CAG D:VFV580 3.1 28.6 1.0
C1C D:HEM540 3.1 32.0 1.0
CHA D:HEM540 3.4 38.1 1.0
CB D:CYS449 3.4 36.2 1.0
CHD D:HEM540 3.4 32.5 1.0
CHB D:HEM540 3.4 29.3 1.0
CHC D:HEM540 3.5 26.6 1.0
CA D:CYS449 4.0 36.1 1.0
NBO D:VFV580 4.1 34.2 1.0
C2D D:HEM540 4.1 38.2 1.0
C3D D:HEM540 4.1 35.3 1.0
C2A D:HEM540 4.2 33.9 1.0
CAT D:VFV580 4.2 34.1 1.0
C3A D:HEM540 4.2 37.4 1.0
C3C D:HEM540 4.3 30.8 1.0
C2B D:HEM540 4.3 31.2 1.0
C2C D:HEM540 4.3 32.3 1.0
C3B D:HEM540 4.3 30.1 1.0
N D:ILE450 4.9 46.1 1.0
C D:CYS449 5.0 40.5 1.0
N D:GLY451 5.0 38.8 1.0

Reference:

T.Y.Hargrove, L.Friggeri, Z.Wawrzak, S.Sivakumaran, E.M.Yazlovitskaya, S.W.Hiebert, F.P.Guengerich, M.R.Waterman, G.I.Lepesheva. Human Sterol 14ALPHA-Demethylase (CYP51) As A Target For Anticancer Chemotherapy: Towards Structure-Aided Drug Design. J.Lipid Res. V. 57 1552 2016.
ISSN: ISSN 0022-2275
PubMed: 27313059
DOI: 10.1194/JLR.M069229
Page generated: Mon Aug 5 13:27:49 2024

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