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
Go back to
Iron Binding Sites List in 4nky
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
Go back to
Iron Binding Sites List in 4nky
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
Go back to
Iron Binding Sites List in 4nky
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
Go back to
Iron Binding Sites List in 4nky
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: Mon Aug 5 07:55:27 2024
|
