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Iron in PDB 4uhl: Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group

Enzymatic activity of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group

All present enzymatic activity of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group:
1.14.13.70;

Protein crystallography data

The structure of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group, PDB code: 4uhl 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) 54.27 / 2.50
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 111.210, 111.500, 118.480, 64.09, 75.07, 62.42
R / Rfree (%) 19.013 / 23.71

Other elements in 4uhl:

The structure of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group also contains other interesting chemical elements:

Fluorine (F) 32 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group (pdb code 4uhl). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group, PDB code: 4uhl:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 4uhl

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Iron binding site 1 out of 8 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 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 P1 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe540

b:49.0
occ:1.00
 FE A:HEM540 0.0 49.0 1.0
ND A:HEM540 1.9 54.5 1.0
NA A:HEM540 2.0 55.4 1.0
NAX A:VFV580 2.0 39.1 1.0
NC A:HEM540 2.1 58.5 1.0
NB A:HEM540 2.1 49.0 1.0
SG A:CYS449 2.3 48.0 1.0
C4D A:HEM540 2.9 51.3 1.0
C1D A:HEM540 2.9 51.7 1.0
CAU A:VFV580 2.9 43.3 1.0
C1A A:HEM540 3.0 49.5 1.0
C4A A:HEM540 3.0 52.2 1.0
C4C A:HEM540 3.0 58.9 1.0
C4B A:HEM540 3.1 49.8 1.0
C1B A:HEM540 3.1 50.3 1.0
CAG A:VFV580 3.1 40.9 1.0
C1C A:HEM540 3.1 53.5 1.0
CB A:CYS449 3.3 51.0 1.0
CHA A:HEM540 3.3 53.9 1.0
CHD A:HEM540 3.4 51.4 1.0
CHB A:HEM540 3.5 52.8 1.0
CHC A:HEM540 3.5 52.2 1.0
CA A:CYS449 4.0 49.2 1.0
NBO A:VFV580 4.1 40.6 1.0
C3D A:HEM540 4.1 48.9 1.0
C2D A:HEM540 4.1 50.0 1.0
CAT A:VFV580 4.2 37.2 1.0
C2A A:HEM540 4.2 52.9 1.0
C3A A:HEM540 4.2 56.7 1.0
C3C A:HEM540 4.3 60.2 1.0
C2C A:HEM540 4.3 58.5 1.0
C2B A:HEM540 4.3 47.3 1.0
C3B A:HEM540 4.3 46.0 1.0
N A:ILE450 4.7 48.0 1.0
N A:GLY451 4.8 53.0 1.0
C A:CYS449 4.9 44.4 1.0

Iron binding site 2 out of 8 in 4uhl

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Iron binding site 2 out of 8 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 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 P1 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe540

b:45.0
occ:1.00
 FE B:HEM540 0.0 45.0 1.0
ND B:HEM540 1.9 44.6 1.0
NA B:HEM540 2.0 49.1 1.0
NAX B:VFV580 2.1 34.6 1.0
NC B:HEM540 2.1 45.7 1.0
NB B:HEM540 2.1 43.8 1.0
SG B:CYS449 2.4 47.5 1.0
C4D B:HEM540 2.9 46.0 1.0
CAU B:VFV580 2.9 37.2 1.0
C1D B:HEM540 2.9 39.9 1.0
C1A B:HEM540 3.0 43.9 1.0
C4C B:HEM540 3.0 45.9 1.0
C4A B:HEM540 3.0 41.0 1.0
C1B B:HEM540 3.1 44.6 1.0
C4B B:HEM540 3.1 50.7 1.0
C1C B:HEM540 3.1 47.6 1.0
CAG B:VFV580 3.2 34.6 1.0
CHA B:HEM540 3.3 45.9 1.0
CHD B:HEM540 3.4 40.4 1.0
CHB B:HEM540 3.5 46.8 1.0
CB B:CYS449 3.5 48.4 1.0
CHC B:HEM540 3.5 48.5 1.0
NBO B:VFV580 4.1 39.4 1.0
C3D B:HEM540 4.1 45.0 1.0
C2D B:HEM540 4.1 40.0 1.0
CA B:CYS449 4.2 49.0 1.0
C2A B:HEM540 4.2 45.6 1.0
C3A B:HEM540 4.2 45.6 1.0
CAT B:VFV580 4.2 35.4 1.0
C3C B:HEM540 4.3 48.6 1.0
C2C B:HEM540 4.3 43.6 1.0
C2B B:HEM540 4.3 46.5 1.0
C3B B:HEM540 4.3 47.5 1.0
N B:ILE450 4.7 51.8 1.0
N B:GLY451 4.9 46.7 1.0

Iron binding site 3 out of 8 in 4uhl

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Iron binding site 3 out of 8 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 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 P1 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe540

b:46.5
occ:1.00
 FE C:HEM540 0.0 46.5 1.0
ND C:HEM540 1.9 47.7 1.0
NA C:HEM540 2.0 47.5 1.0
NAX C:VFV580 2.0 42.4 1.0
NC C:HEM540 2.1 52.0 1.0
NB C:HEM540 2.1 44.1 1.0
SG C:CYS449 2.3 51.2 1.0
C4D C:HEM540 2.9 52.4 1.0
C1D C:HEM540 2.9 46.7 1.0
CAU C:VFV580 3.0 43.8 1.0
C1A C:HEM540 3.0 46.1 1.0
C4A C:HEM540 3.0 48.1 1.0
C4C C:HEM540 3.0 48.7 1.0
C1B C:HEM540 3.1 46.5 1.0
C4B C:HEM540 3.1 48.3 1.0
CAG C:VFV580 3.1 44.2 1.0
C1C C:HEM540 3.1 48.9 1.0
CB C:CYS449 3.3 52.2 1.0
CHA C:HEM540 3.4 50.8 1.0
CHD C:HEM540 3.4 49.4 1.0
CHB C:HEM540 3.4 46.9 1.0
CHC C:HEM540 3.5 49.2 1.0
CA C:CYS449 4.0 51.9 1.0
NBO C:VFV580 4.1 40.0 1.0
C2D C:HEM540 4.1 46.1 1.0
C3D C:HEM540 4.1 46.5 1.0
CAT C:VFV580 4.2 40.7 1.0
C2A C:HEM540 4.2 51.4 1.0
C3A C:HEM540 4.2 51.6 1.0
C3C C:HEM540 4.3 51.1 1.0
C2C C:HEM540 4.3 46.5 1.0
C2B C:HEM540 4.3 48.4 1.0
C3B C:HEM540 4.3 48.6 1.0
N C:ILE450 4.7 46.6 1.0
N C:GLY451 4.8 44.9 1.0
C C:CYS449 4.9 49.5 1.0

Iron binding site 4 out of 8 in 4uhl

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Iron binding site 4 out of 8 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 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 P1 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe540

b:45.0
occ:1.00
 FE D:HEM540 0.0 45.0 1.0
ND D:HEM540 1.9 49.0 1.0
NA D:HEM540 2.0 44.6 1.0
NAX D:VFV580 2.0 39.6 1.0
NC D:HEM540 2.1 46.9 1.0
NB D:HEM540 2.1 44.6 1.0
SG D:CYS449 2.4 46.2 1.0
C4D D:HEM540 2.9 41.1 1.0
C1D D:HEM540 2.9 46.4 1.0
CAU D:VFV580 2.9 37.9 1.0
C1A D:HEM540 3.0 44.5 1.0
C4A D:HEM540 3.0 42.1 1.0
C4C D:HEM540 3.0 44.9 1.0
C1B D:HEM540 3.1 45.6 1.0
C4B D:HEM540 3.1 40.9 1.0
CAG D:VFV580 3.1 43.2 1.0
C1C D:HEM540 3.1 46.3 1.0
CHA D:HEM540 3.3 43.8 1.0
CHD D:HEM540 3.4 45.1 1.0
CB D:CYS449 3.4 46.3 1.0
CHB D:HEM540 3.4 46.2 1.0
CHC D:HEM540 3.5 44.6 1.0
CA D:CYS449 4.1 45.1 1.0
NBO D:VFV580 4.1 37.5 1.0
C2D D:HEM540 4.1 42.1 1.0
C3D D:HEM540 4.1 43.1 1.0
C2A D:HEM540 4.2 44.6 1.0
C3A D:HEM540 4.2 42.3 1.0
CAT D:VFV580 4.2 37.6 1.0
C3C D:HEM540 4.3 47.8 1.0
C2C D:HEM540 4.3 44.0 1.0
C2B D:HEM540 4.3 43.5 1.0
C3B D:HEM540 4.3 38.5 1.0
N D:ILE450 4.8 43.2 1.0
N D:GLY451 4.9 43.9 1.0
C D:CYS449 5.0 48.6 1.0
CD1 D:PHE442 5.0 48.2 1.0

Iron binding site 5 out of 8 in 4uhl

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Iron binding site 5 out of 8 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe540

b:55.4
occ:1.00
 FE E:HEM540 0.0 55.4 1.0
ND E:HEM540 1.9 55.6 1.0
NA E:HEM540 2.0 49.2 1.0
NAX E:VFV580 2.0 47.3 1.0
NC E:HEM540 2.1 48.9 1.0
NB E:HEM540 2.1 47.7 1.0
SG E:CYS449 2.5 51.2 1.0
CAU E:VFV580 2.9 46.2 1.0
C1D E:HEM540 2.9 53.0 1.0
C4D E:HEM540 2.9 53.4 1.0
C1A E:HEM540 3.0 47.0 1.0
C4C E:HEM540 3.0 52.1 1.0
C4A E:HEM540 3.0 48.6 1.0
C4B E:HEM540 3.1 54.0 1.0
C1B E:HEM540 3.1 49.3 1.0
C1C E:HEM540 3.1 54.4 1.0
CAG E:VFV580 3.1 42.7 1.0
CHA E:HEM540 3.3 52.5 1.0
CHD E:HEM540 3.4 53.2 1.0
CB E:CYS449 3.4 51.9 1.0
CHB E:HEM540 3.5 52.2 1.0
CHC E:HEM540 3.5 56.8 1.0
NBO E:VFV580 4.0 42.6 1.0
C2D E:HEM540 4.1 47.0 1.0
C3D E:HEM540 4.1 49.2 1.0
CA E:CYS449 4.1 56.9 1.0
CAT E:VFV580 4.2 39.8 1.0
C2A E:HEM540 4.2 53.3 1.0
C3A E:HEM540 4.2 48.0 1.0
C3C E:HEM540 4.2 56.5 1.0
C2C E:HEM540 4.3 59.6 1.0
C2B E:HEM540 4.3 53.1 1.0
C3B E:HEM540 4.3 53.4 1.0
N E:GLY451 4.9 54.0 1.0
N E:ILE450 4.9 66.3 1.0

Iron binding site 6 out of 8 in 4uhl

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Iron binding site 6 out of 8 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe540

b:65.0
occ:1.00
 FE F:HEM540 0.0 65.0 1.0
ND F:HEM540 1.9 67.6 1.0
NA F:HEM540 2.0 57.4 1.0
NAX F:VFV580 2.0 46.3 1.0
NC F:HEM540 2.1 53.6 1.0
NB F:HEM540 2.1 65.3 1.0
SG F:CYS449 2.4 66.9 1.0
C4D F:HEM540 2.9 66.0 1.0
C1D F:HEM540 2.9 61.8 1.0
CAU F:VFV580 2.9 47.9 1.0
C1A F:HEM540 2.9 59.6 1.0
C4C F:HEM540 3.0 58.0 1.0
C4A F:HEM540 3.0 61.1 1.0
C4B F:HEM540 3.1 61.6 1.0
C1B F:HEM540 3.1 63.9 1.0
CAG F:VFV580 3.1 45.8 1.0
C1C F:HEM540 3.1 61.9 1.0
CB F:CYS449 3.3 67.5 1.0
CHA F:HEM540 3.3 65.0 1.0
CHD F:HEM540 3.4 55.8 1.0
CHB F:HEM540 3.5 64.1 1.0
CHC F:HEM540 3.5 61.3 1.0
NBO F:VFV580 4.1 46.2 1.0
C3D F:HEM540 4.1 71.4 1.0
C2D F:HEM540 4.1 71.2 1.0
CA F:CYS449 4.1 66.1 1.0
C2A F:HEM540 4.2 62.1 1.0
CAT F:VFV580 4.2 44.4 1.0
C3A F:HEM540 4.2 60.1 1.0
C3C F:HEM540 4.3 56.3 1.0
C2C F:HEM540 4.3 60.6 1.0
C2B F:HEM540 4.3 69.1 1.0
C3B F:HEM540 4.3 63.6 1.0
N F:ILE450 4.9 64.2 1.0

Iron binding site 7 out of 8 in 4uhl

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Iron binding site 7 out of 8 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe540

b:50.5
occ:1.00
 FE G:HEM540 0.0 50.5 1.0
ND G:HEM540 1.9 51.8 1.0
NA G:HEM540 2.0 51.1 1.0
NAX G:VFV580 2.0 40.3 1.0
NC G:HEM540 2.1 50.0 1.0
NB G:HEM540 2.1 50.2 1.0
SG G:CYS449 2.4 47.5 1.0
C1D G:HEM540 2.9 48.7 1.0
C4D G:HEM540 2.9 59.5 1.0
C1A G:HEM540 3.0 53.2 1.0
CAU G:VFV580 3.0 38.6 1.0
C4C G:HEM540 3.0 50.8 1.0
CAG G:VFV580 3.0 36.2 1.0
C4A G:HEM540 3.0 47.5 1.0
C4B G:HEM540 3.1 49.9 1.0
C1B G:HEM540 3.1 50.5 1.0
C1C G:HEM540 3.1 55.4 1.0
CHD G:HEM540 3.3 50.8 1.0
CHA G:HEM540 3.4 55.2 1.0
CB G:CYS449 3.4 45.5 1.0
CHB G:HEM540 3.5 49.0 1.0
CHC G:HEM540 3.5 53.8 1.0
CA G:CYS449 4.1 50.2 1.0
C2D G:HEM540 4.1 49.9 1.0
NBO G:VFV580 4.1 37.3 1.0
C3D G:HEM540 4.1 51.3 1.0
CAT G:VFV580 4.2 36.1 1.0
C2A G:HEM540 4.2 47.7 1.0
C3A G:HEM540 4.2 46.0 1.0
C3C G:HEM540 4.2 54.3 1.0
C2C G:HEM540 4.3 54.4 1.0
C2B G:HEM540 4.3 51.1 1.0
C3B G:HEM540 4.3 47.2 1.0
N G:ILE450 4.8 61.9 1.0
N G:GLY451 4.9 54.5 1.0

Iron binding site 8 out of 8 in 4uhl

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Iron binding site 8 out of 8 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Fe540

b:52.5
occ:1.00
 FE H:HEM540 0.0 52.5 1.0
ND H:HEM540 1.9 53.5 1.0
NA H:HEM540 2.0 51.8 1.0
NAX H:VFV580 2.0 45.9 1.0
NC H:HEM540 2.1 54.2 1.0
NB H:HEM540 2.1 54.2 1.0
SG H:CYS449 2.3 58.6 1.0
C4D H:HEM540 2.9 50.5 1.0
C1D H:HEM540 2.9 49.6 1.0
C1A H:HEM540 3.0 50.2 1.0
CAU H:VFV580 3.0 44.0 1.0
CAG H:VFV580 3.0 43.1 1.0
C4A H:HEM540 3.0 50.6 1.0
C4C H:HEM540 3.0 49.2 1.0
C1B H:HEM540 3.1 52.2 1.0
C4B H:HEM540 3.1 54.5 1.0
C1C H:HEM540 3.1 55.1 1.0
CHA H:HEM540 3.3 52.0 1.0
CHD H:HEM540 3.4 47.7 1.0
CHB H:HEM540 3.5 50.7 1.0
CHC H:HEM540 3.5 52.8 1.0
CB H:CYS449 3.5 50.0 1.0
CA H:CYS449 4.1 55.0 1.0
NBO H:VFV580 4.1 45.5 1.0
C3D H:HEM540 4.1 53.0 1.0
C2D H:HEM540 4.1 48.9 1.0
CAT H:VFV580 4.1 41.4 1.0
C2A H:HEM540 4.2 51.0 1.0
C3A H:HEM540 4.2 51.6 1.0
C3C H:HEM540 4.3 52.0 1.0
C2C H:HEM540 4.3 49.8 1.0
C2B H:HEM540 4.3 52.9 1.0
C3B H:HEM540 4.3 51.8 1.0
N H:ILE450 4.8 59.0 1.0
C H:CYS449 5.0 59.3 1.0
N H:GLY451 5.0 53.9 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: Sun Dec 13 15:49:26 2020

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