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

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

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

Protein crystallography data

The structure of Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Substrate 17ALPHA-Hydroxypregnenolone, PDB code: 4nkz 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) 38.70 / 3.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.820, 151.093, 170.342, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 26.1

Iron Binding Sites:

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

Iron binding site 1 out of 4 in 4nkz

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


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-Hydroxypregnenolone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe600

b:56.5
occ:1.00
FE A:HEM600 0.0 56.5 1.0
NB A:HEM600 2.0 51.6 1.0
NA A:HEM600 2.0 59.6 1.0
ND A:HEM600 2.1 56.4 1.0
NC A:HEM600 2.1 64.8 1.0
SG A:CYS442 2.7 77.2 1.0
HB2 A:CYS442 3.0 67.4 1.0
C1B A:HEM600 3.0 56.6 1.0
C1A A:HEM600 3.0 60.3 1.0
C4A A:HEM600 3.0 55.7 1.0
C4B A:HEM600 3.0 53.5 1.0
HA5 A:LZZ601 3.1 81.6 1.0
C4D A:HEM600 3.1 51.8 1.0
C1C A:HEM600 3.1 57.4 1.0
C1D A:HEM600 3.1 57.2 1.0
C4C A:HEM600 3.1 58.6 1.0
CB A:CYS442 3.4 56.1 1.0
CHB A:HEM600 3.4 55.1 1.0
CHA A:HEM600 3.4 51.5 1.0
CHC A:HEM600 3.5 50.3 1.0
CHD A:HEM600 3.5 52.2 1.0
HA A:CYS442 3.6 65.3 1.0
HAS A:LZZ601 3.7 82.5 1.0
OAX A:LZZ601 3.9 68.0 1.0
CA A:CYS442 4.0 54.5 1.0
H A:ILE443 4.1 55.7 1.0
H A:GLY444 4.2 79.5 1.0
HB3 A:CYS442 4.2 67.4 1.0
HB1 A:ALA302 4.2 78.7 1.0
C2B A:HEM600 4.3 50.3 1.0
C2A A:HEM600 4.3 64.0 1.0
C3B A:HEM600 4.3 50.8 1.0
C3A A:HEM600 4.3 58.4 1.0
C2C A:HEM600 4.3 57.6 1.0
C3C A:HEM600 4.3 62.2 1.0
C3D A:HEM600 4.3 56.1 1.0
HG21 A:THR306 4.3 75.0 1.0
C2D A:HEM600 4.3 56.5 1.0
HHB A:HEM600 4.4 66.1 1.0
HHA A:HEM600 4.4 61.8 1.0
HHC A:HEM600 4.4 60.4 1.0
HHD A:HEM600 4.5 62.7 1.0
HD1 A:PHE435 4.5 70.4 1.0
HAP A:LZZ601 4.5 75.0 1.0
CAP A:LZZ601 4.5 68.7 1.0
CAN A:LZZ601 4.6 66.1 1.0
N A:ILE443 4.7 46.4 1.0
CAM A:LZZ601 4.8 65.2 1.0
C A:CYS442 4.9 54.4 1.0
HAQ A:LZZ601 5.0 82.5 1.0
N A:GLY444 5.0 66.2 1.0
OAO A:LZZ601 5.0 63.5 1.0

Iron binding site 2 out of 4 in 4nkz

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


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-Hydroxypregnenolone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe600

b:58.9
occ:1.00
FE B:HEM600 0.0 58.9 1.0
NC B:HEM600 2.0 58.8 1.0
NA B:HEM600 2.1 51.7 1.0
ND B:HEM600 2.1 52.2 1.0
NB B:HEM600 2.1 57.6 1.0
SG B:CYS442 2.7 75.1 1.0
HA5 B:LZZ601 3.0 74.6 1.0
C4C B:HEM600 3.0 56.3 1.0
C4A B:HEM600 3.0 56.1 1.0
C1D B:HEM600 3.1 50.0 1.0
C1C B:HEM600 3.1 57.6 1.0
C1B B:HEM600 3.1 53.4 1.0
C4D B:HEM600 3.1 54.3 1.0
C1A B:HEM600 3.1 59.3 1.0
C4B B:HEM600 3.1 62.7 1.0
HB2 B:CYS442 3.2 70.8 1.0
CHD B:HEM600 3.4 50.5 1.0
CHB B:HEM600 3.4 55.7 1.0
HAQ B:LZZ601 3.5 87.1 1.0
CB B:CYS442 3.5 59.0 1.0
CHA B:HEM600 3.5 56.0 1.0
CHC B:HEM600 3.5 58.3 1.0
HA B:CYS442 3.6 62.3 1.0
OAX B:LZZ601 3.8 62.2 1.0
CA B:CYS442 4.1 51.9 1.0
C3C B:HEM600 4.2 55.7 1.0
C2C B:HEM600 4.3 55.3 1.0
C3A B:HEM600 4.3 61.3 1.0
HB3 B:CYS442 4.3 70.8 1.0
C2D B:HEM600 4.3 56.2 1.0
C2A B:HEM600 4.3 67.2 1.0
CAP B:LZZ601 4.3 72.6 1.0
C3D B:HEM600 4.3 60.5 1.0
C2B B:HEM600 4.3 50.5 1.0
C3B B:HEM600 4.3 54.4 1.0
HHD B:HEM600 4.4 60.6 1.0
H B:GLY444 4.4 75.4 1.0
H B:ILE443 4.4 60.5 1.0
HHB B:HEM600 4.4 66.8 1.0
HB1 B:ALA302 4.4 76.1 1.0
HHA B:HEM600 4.4 67.2 1.0
HHC B:HEM600 4.5 70.0 1.0
HD1 B:PHE435 4.5 75.3 1.0
HG21 B:THR306 4.5 70.1 1.0
HAP B:LZZ601 4.5 86.5 1.0
CAN B:LZZ601 4.6 64.7 1.0
HAS B:LZZ601 4.6 87.1 1.0
CAM B:LZZ601 4.8 65.7 1.0
N B:ILE443 4.9 50.4 1.0
C B:CYS442 5.0 50.9 1.0

Iron binding site 3 out of 4 in 4nkz

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


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-Hydroxypregnenolone within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe600

b:53.0
occ:1.00
FE C:HEM600 0.0 53.0 1.0
NB C:HEM600 2.0 63.0 1.0
NA C:HEM600 2.1 69.4 1.0
ND C:HEM600 2.1 70.9 1.0
NC C:HEM600 2.1 67.0 1.0
SG C:CYS442 2.5 59.9 1.0
C1B C:HEM600 3.0 66.5 1.0
C4A C:HEM600 3.1 62.1 1.0
C4B C:HEM600 3.1 66.4 1.0
C1C C:HEM600 3.1 61.0 1.0
C4D C:HEM600 3.1 64.8 1.0
C1A C:HEM600 3.1 60.7 1.0
C1D C:HEM600 3.1 63.2 1.0
C4C C:HEM600 3.1 66.9 1.0
HB2 C:CYS442 3.2 73.3 1.0
OAX C:LZZ601 3.4 59.7 1.0
CHB C:HEM600 3.4 67.3 1.0
CHC C:HEM600 3.4 64.8 1.0
CB C:CYS442 3.4 61.1 1.0
CHA C:HEM600 3.5 57.9 1.0
CHD C:HEM600 3.5 56.6 1.0
HAS C:LZZ601 3.5 78.7 1.0
HA C:CYS442 3.7 71.3 1.0
HA5 C:LZZ601 3.8 71.7 1.0
HAO C:LZZ601 3.9 85.4 1.0
CA C:CYS442 4.1 59.4 1.0
H C:GLY444 4.2 65.3 1.0
HB3 C:CYS442 4.2 73.3 1.0
C2B C:HEM600 4.2 64.7 1.0
HD1 C:PHE435 4.3 73.7 1.0
C3B C:HEM600 4.3 65.1 1.0
C3A C:HEM600 4.3 53.7 1.0
C2C C:HEM600 4.3 64.9 1.0
CAP C:LZZ601 4.3 65.6 1.0
C2A C:HEM600 4.3 61.5 1.0
C3D C:HEM600 4.3 59.6 1.0
C3C C:HEM600 4.3 67.0 1.0
C2D C:HEM600 4.4 58.8 1.0
CAM C:LZZ601 4.4 65.4 1.0
HHB C:HEM600 4.4 80.7 1.0
CAN C:LZZ601 4.4 69.3 1.0
HHC C:HEM600 4.4 77.8 1.0
HHA C:HEM600 4.4 69.5 1.0
H C:ILE443 4.4 66.7 1.0
HHD C:HEM600 4.5 67.9 1.0
HG21 C:THR306 4.5 75.1 1.0
CAL C:LZZ601 4.6 71.2 1.0
HB1 C:ALA302 4.6 74.3 1.0
HAR C:LZZ601 4.6 78.7 1.0
N C:ILE443 4.9 55.5 1.0
C C:CYS442 5.0 57.7 1.0
OAO C:LZZ601 5.0 74.5 1.0

Iron binding site 4 out of 4 in 4nkz

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


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-Hydroxypregnenolone within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe600

b:58.0
occ:1.00
FE D:HEM600 0.0 58.0 1.0
NB D:HEM600 2.0 62.8 1.0
NA D:HEM600 2.0 67.9 1.0
ND D:HEM600 2.1 64.4 1.0
NC D:HEM600 2.2 65.2 1.0
SG D:CYS442 2.6 56.6 1.0
HA5 D:LZZ601 2.9 76.4 1.0
C1B D:HEM600 3.0 65.9 1.0
C4B D:HEM600 3.0 67.7 1.0
C4A D:HEM600 3.0 61.4 1.0
C1A D:HEM600 3.1 67.6 1.0
C1C D:HEM600 3.1 64.8 1.0
C4D D:HEM600 3.1 57.4 1.0
C1D D:HEM600 3.2 69.2 1.0
C4C D:HEM600 3.2 62.4 1.0
CHB D:HEM600 3.3 68.2 1.0
HB2 D:CYS442 3.4 79.8 1.0
CHC D:HEM600 3.4 61.5 1.0
CHA D:HEM600 3.5 61.4 1.0
CB D:CYS442 3.5 66.5 1.0
CHD D:HEM600 3.5 59.4 1.0
HA D:CYS442 3.7 78.4 1.0
OAX D:LZZ601 3.8 63.7 1.0
HAS D:LZZ601 3.9 82.3 1.0
HAP D:LZZ601 4.0 69.8 1.0
CA D:CYS442 4.2 65.4 1.0
C3B D:HEM600 4.2 69.8 1.0
C2B D:HEM600 4.2 67.2 1.0
H D:GLY444 4.2 74.5 1.0
HB1 D:ALA302 4.2 69.9 1.0
C3A D:HEM600 4.2 53.6 1.0
C2A D:HEM600 4.3 67.6 1.0
C2C D:HEM600 4.3 70.4 1.0
HHB D:HEM600 4.3 81.9 1.0
HD1 D:PHE435 4.3 80.4 1.0
HB3 D:CYS442 4.4 79.8 1.0
HHC D:HEM600 4.4 73.8 1.0
C2D D:HEM600 4.4 64.4 1.0
C3D D:HEM600 4.4 56.4 1.0
C3C D:HEM600 4.4 68.4 1.0
H D:ILE443 4.4 74.9 1.0
HHA D:HEM600 4.4 73.7 1.0
CAN D:LZZ601 4.5 64.5 1.0
HG21 D:THR306 4.5 86.3 1.0
HHD D:HEM600 4.5 71.2 1.0
CAM D:LZZ601 4.6 61.3 1.0
CAP D:LZZ601 4.6 68.6 1.0
CAL D:LZZ601 4.7 58.2 1.0
OAO D:LZZ601 4.8 65.3 1.0
HA3 D:GLY444 4.8 73.2 1.0
N D:ILE443 4.9 62.4 1.0
HAO D:LZZ601 4.9 69.8 1.0
N D:GLY444 5.0 62.1 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: Sun Dec 13 15:43:03 2020

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