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Iron in PDB 4nky: Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxyprogesterone

Enzymatic activity of Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxyprogesterone

All present enzymatic activity of Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxyprogesterone:
1.14.99.9; 4.1.2.30;

Protein crystallography data

The structure of Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxyprogesterone, PDB code: 4nky was solved by E.E.Scott, E.M.Petrunak, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.15 / 2.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.285, 151.778, 168.045, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 24.4

Iron Binding Sites:

The binding sites of Iron atom in the Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxyprogesterone (pdb code 4nky). 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 Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxyprogesterone, PDB code: 4nky:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 4nky

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Iron binding site 1 out of 4 in the Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxyprogesterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxyprogesterone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe600

b:44.8
occ:1.00
FE A:HEM600 0.0 44.8 1.0
NC A:HEM600 2.0 43.2 1.0
ND A:HEM600 2.1 41.7 1.0
NB A:HEM600 2.1 36.0 1.0
NA A:HEM600 2.2 35.6 1.0
SG A:CYS442 2.7 48.6 1.0
HB2 A:CYS442 2.9 54.6 1.0
HG A:CYS442 3.0 58.3 1.0
C1C A:HEM600 3.0 39.5 1.0
C4C A:HEM600 3.0 47.0 1.0
C1D A:HEM600 3.1 43.5 1.0
C4B A:HEM600 3.1 37.4 1.0
C4D A:HEM600 3.1 46.5 1.0
C1B A:HEM600 3.1 30.1 1.0
C1A A:HEM600 3.2 35.7 1.0
C4A A:HEM600 3.2 32.3 1.0
CB A:CYS442 3.2 45.5 1.0
HA A:CYS442 3.4 58.5 1.0
CHC A:HEM600 3.4 37.6 1.0
CHD A:HEM600 3.4 46.9 1.0
CHA A:HEM600 3.5 46.5 1.0
CHB A:HEM600 3.5 34.5 1.0
HOAF A:3QZ601 3.6 74.8 1.0
CA A:CYS442 3.9 48.8 1.0
HAOA A:3QZ601 4.0 58.4 1.0
H A:ILE443 4.1 62.8 1.0
H A:GLY444 4.1 60.8 1.0
HB3 A:CYS442 4.1 54.6 1.0
HB1 A:ALA302 4.2 56.0 1.0
C2C A:HEM600 4.2 42.8 1.0
C3C A:HEM600 4.2 45.6 1.0
OAD A:3QZ601 4.2 52.9 1.0
HD1 A:PHE435 4.2 50.6 1.0
HG21 A:THR306 4.3 53.8 1.0
C2B A:HEM600 4.3 31.2 1.0
C2D A:HEM600 4.3 42.2 1.0
C3B A:HEM600 4.3 37.2 1.0
C3D A:HEM600 4.4 39.5 1.0
HHD A:HEM600 4.4 56.2 1.0
HHC A:HEM600 4.4 45.1 1.0
C2A A:HEM600 4.4 37.6 1.0
C3A A:HEM600 4.4 34.7 1.0
OAF A:3QZ601 4.5 62.3 1.0
HHA A:HEM600 4.5 55.8 1.0
HHB A:HEM600 4.5 41.4 1.0
N A:ILE443 4.7 52.3 1.0
CAO A:3QZ601 4.8 48.6 1.0
CAP A:3QZ601 4.8 55.4 1.0
C A:CYS442 4.8 50.4 1.0
N A:GLY444 4.9 50.7 1.0
HAO A:3QZ601 4.9 58.4 1.0
N A:CYS442 5.0 46.4 1.0

Iron binding site 2 out of 4 in 4nky

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Iron binding site 2 out of 4 in the Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxyprogesterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxyprogesterone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe600

b:44.0
occ:1.00
FE B:HEM600 0.0 44.0 1.0
NC B:HEM600 2.0 36.9 1.0
NA B:HEM600 2.0 34.9 1.0
NB B:HEM600 2.1 33.8 1.0
ND B:HEM600 2.1 31.9 1.0
SG B:CYS442 2.5 43.6 1.0
C4C B:HEM600 3.0 40.5 1.0
C1C B:HEM600 3.0 42.0 1.0
C1A B:HEM600 3.1 36.3 1.0
C4B B:HEM600 3.1 36.3 1.0
C4A B:HEM600 3.1 39.5 1.0
C1B B:HEM600 3.1 39.9 1.0
C1D B:HEM600 3.1 39.9 1.0
C4D B:HEM600 3.1 45.4 1.0
HB2 B:CYS442 3.2 54.2 1.0
HOAF B:3QZ601 3.3 68.4 1.0
CB B:CYS442 3.4 45.1 1.0
CHD B:HEM600 3.4 42.0 1.0
CHC B:HEM600 3.4 44.6 1.0
CHB B:HEM600 3.4 40.4 1.0
CHA B:HEM600 3.5 43.7 1.0
HA B:CYS442 3.5 51.0 1.0
HAO B:3QZ601 3.7 60.0 1.0
CA B:CYS442 4.0 42.5 1.0
OAF B:3QZ601 4.1 57.0 1.0
H B:GLY444 4.2 57.5 1.0
HB3 B:CYS442 4.2 54.2 1.0
C3C B:HEM600 4.3 36.7 1.0
C2C B:HEM600 4.3 38.0 1.0
H B:ILE443 4.3 56.7 1.0
C2A B:HEM600 4.3 37.8 1.0
HB1 B:ALA302 4.3 49.0 1.0
C2B B:HEM600 4.3 37.7 1.0
C3A B:HEM600 4.3 40.2 1.0
C3B B:HEM600 4.3 34.9 1.0
C2D B:HEM600 4.3 36.1 1.0
C3D B:HEM600 4.4 45.3 1.0
HHB B:HEM600 4.4 48.5 1.0
HD1 B:PHE435 4.4 55.2 1.0
HHD B:HEM600 4.4 50.4 1.0
HHC B:HEM600 4.4 53.5 1.0
HHA B:HEM600 4.4 52.5 1.0
HAAB B:3QZ601 4.4 56.8 1.0
CAO B:3QZ601 4.6 50.0 1.0
CAP B:3QZ601 4.6 54.3 1.0
OAD B:3QZ601 4.7 54.4 1.0
HG21 B:THR306 4.7 55.3 1.0
N B:ILE443 4.8 47.2 1.0
HAOA B:3QZ601 4.8 60.0 1.0
C B:CYS442 4.8 46.7 1.0
N B:GLY444 4.9 47.9 1.0
HA3 B:GLY444 5.0 59.6 1.0
CAX B:3QZ601 5.0 56.6 1.0
CAA B:3QZ601 5.0 47.3 1.0

Iron binding site 3 out of 4 in 4nky

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Iron binding site 3 out of 4 in the Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxyprogesterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxyprogesterone within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe600

b:38.2
occ:1.00
FE C:HEM600 0.0 38.2 1.0
NC C:HEM600 2.0 48.9 1.0
NB C:HEM600 2.1 39.5 1.0
ND C:HEM600 2.1 35.5 1.0
NA C:HEM600 2.2 45.7 1.0
SG C:CYS442 2.5 36.2 1.0
C4C C:HEM600 3.0 38.3 1.0
C1C C:HEM600 3.1 45.0 1.0
C1D C:HEM600 3.1 41.4 1.0
C4B C:HEM600 3.1 38.5 1.0
C1B C:HEM600 3.1 39.8 1.0
C4D C:HEM600 3.1 42.8 1.0
C4A C:HEM600 3.1 42.5 1.0
C1A C:HEM600 3.2 39.7 1.0
HB2 C:CYS442 3.2 50.2 1.0
CB C:CYS442 3.4 41.9 1.0
HG C:CYS442 3.4 43.4 1.0
CHD C:HEM600 3.4 40.8 1.0
CHC C:HEM600 3.4 36.5 1.0
CHB C:HEM600 3.5 41.9 1.0
HA C:CYS442 3.5 48.0 1.0
CHA C:HEM600 3.5 43.4 1.0
HAOA C:3QZ601 3.8 57.1 1.0
OAF C:3QZ601 3.9 54.2 1.0
CA C:CYS442 4.0 40.0 1.0
H C:GLY444 4.1 42.0 1.0
HOAF C:3QZ601 4.1 65.1 1.0
HB3 C:CYS442 4.2 50.2 1.0
C3C C:HEM600 4.2 44.8 1.0
C2C C:HEM600 4.3 46.2 1.0
H C:ILE443 4.3 37.6 1.0
HB1 C:ALA302 4.3 54.2 1.0
HAA C:3QZ601 4.3 59.0 1.0
OAD C:3QZ601 4.3 52.6 1.0
C3B C:HEM600 4.3 31.6 1.0
C2B C:HEM600 4.3 35.3 1.0
HG21 C:THR306 4.3 52.8 1.0
C2D C:HEM600 4.3 41.8 1.0
C3D C:HEM600 4.3 38.5 1.0
C3A C:HEM600 4.4 49.5 1.0
C2A C:HEM600 4.4 50.5 1.0
HHD C:HEM600 4.4 48.9 1.0
CAP C:3QZ601 4.4 54.5 1.0
HD1 C:PHE435 4.4 46.2 1.0
HHC C:HEM600 4.4 43.8 1.0
HHB C:HEM600 4.4 50.3 1.0
HHA C:HEM600 4.5 52.1 1.0
CAO C:3QZ601 4.5 47.6 1.0
N C:ILE443 4.8 31.4 1.0
CAA C:3QZ601 4.8 49.1 1.0
HAO C:3QZ601 4.8 57.1 1.0
C C:CYS442 4.8 38.0 1.0
CAX C:3QZ601 4.8 49.5 1.0
N C:GLY444 4.9 35.0 1.0
HAAB C:3QZ601 4.9 59.0 1.0
HA3 C:GLY444 5.0 47.7 1.0

Iron binding site 4 out of 4 in 4nky

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Iron binding site 4 out of 4 in the Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxyprogesterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxyprogesterone within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe600

b:37.5
occ:1.00
FE D:HEM600 0.0 37.5 1.0
NB D:HEM600 2.0 39.2 1.0
NC D:HEM600 2.1 47.1 1.0
NA D:HEM600 2.1 42.0 1.0
ND D:HEM600 2.1 41.5 1.0
SG D:CYS442 2.6 37.9 1.0
HG D:CYS442 2.9 45.5 1.0
C4B D:HEM600 3.0 42.3 1.0
C1B D:HEM600 3.0 41.9 1.0
C1C D:HEM600 3.1 41.9 1.0
C4C D:HEM600 3.1 45.8 1.0
C1D D:HEM600 3.1 44.9 1.0
C4A D:HEM600 3.1 40.2 1.0
C1A D:HEM600 3.1 40.3 1.0
C4D D:HEM600 3.2 46.8 1.0
HB2 D:CYS442 3.3 56.9 1.0
HOAF D:3QZ601 3.3 58.9 1.0
CHC D:HEM600 3.4 37.5 1.0
CHD D:HEM600 3.4 43.6 1.0
CHB D:HEM600 3.4 38.5 1.0
CB D:CYS442 3.5 47.4 1.0
CHA D:HEM600 3.5 38.7 1.0
HA D:CYS442 3.5 54.0 1.0
H D:GLY444 4.0 49.3 1.0
HAOA D:3QZ601 4.0 38.4 1.0
CA D:CYS442 4.0 45.0 1.0
OAF D:3QZ601 4.2 49.1 1.0
H D:ILE443 4.2 42.3 1.0
HAA D:3QZ601 4.2 44.7 1.0
HB1 D:ALA302 4.2 55.0 1.0
C3B D:HEM600 4.3 44.4 1.0
C2B D:HEM600 4.3 41.9 1.0
C2C D:HEM600 4.3 37.8 1.0
C3C D:HEM600 4.3 46.4 1.0
HB3 D:CYS442 4.3 56.9 1.0
HD1 D:PHE435 4.3 43.3 1.0
C3A D:HEM600 4.4 41.0 1.0
C2A D:HEM600 4.4 46.0 1.0
C2D D:HEM600 4.4 41.1 1.0
C3D D:HEM600 4.4 38.1 1.0
HHC D:HEM600 4.4 45.0 1.0
HHD D:HEM600 4.4 52.3 1.0
HHB D:HEM600 4.4 46.2 1.0
HG21 D:THR306 4.4 47.7 1.0
HHA D:HEM600 4.5 46.4 1.0
OAD D:3QZ601 4.5 43.6 1.0
CAP D:3QZ601 4.5 47.4 1.0
HA3 D:GLY444 4.7 50.9 1.0
N D:ILE443 4.7 35.2 1.0
CAA D:3QZ601 4.8 37.2 1.0
N D:GLY444 4.8 41.1 1.0
CAO D:3QZ601 4.8 32.0 1.0
C D:CYS442 4.9 40.6 1.0
HAAA D:3QZ601 4.9 44.7 1.0

Reference:

E.M.Petrunak, N.M.Devore, P.R.Porubsky, E.E.Scott. Structures of Human Steroidogenic Cytochrome P450 17A1 with Substrates. J.Biol.Chem. 2014.
ISSN: ESSN 1083-351X
PubMed: 25301938
DOI: 10.1074/JBC.M114.610998
Page generated: Tue Aug 5 13:23:00 2025

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