Iron in PDB 6ww0: Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-5ALPHA- Abiraterone Analog
Enzymatic activity of Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-5ALPHA- Abiraterone Analog
All present enzymatic activity of Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-5ALPHA- Abiraterone Analog:
1.14.14.19;
1.14.14.32;
Protein crystallography data
The structure of Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-5ALPHA- Abiraterone Analog, PDB code: 6ww0
was solved by
E.M.Petrunak,
A.G.Bart,
E.E.Scott,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
38.68 /
2.01
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
85.722,
151.182,
169.944,
90,
90,
90
|
|
R / Rfree (%)
|
18.5 /
21.8
|
Other elements in 6ww0:
The structure of Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-5ALPHA- Abiraterone Analog also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-5ALPHA- Abiraterone Analog
(pdb code 6ww0). 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 with 3-Keto-5ALPHA- Abiraterone Analog, PDB code: 6ww0:
Jump to Iron binding site number:
1;
2;
3;
4;
Iron binding site 1 out
of 4 in 6ww0
Go back to
Iron Binding Sites List in 6ww0
Iron binding site 1 out
of 4 in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-5ALPHA- Abiraterone Analog
 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 with 3-Keto-5ALPHA- Abiraterone Analog within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe600
b:23.3
occ:1.00
|
FE
|
A:HEM600
|
0.0
|
23.3
|
1.0
|
|
NB
|
A:HEM600
|
2.0
|
20.8
|
1.0
|
|
ND
|
A:HEM600
|
2.0
|
17.7
|
1.0
|
|
NC
|
A:HEM600
|
2.0
|
19.8
|
1.0
|
|
NA
|
A:HEM600
|
2.1
|
19.1
|
1.0
|
|
N13
|
A:UDJ601
|
2.4
|
21.8
|
1.0
|
|
SG
|
A:CYS442
|
2.5
|
23.2
|
1.0
|
|
C4B
|
A:HEM600
|
3.0
|
20.8
|
1.0
|
|
H141
|
A:UDJ601
|
3.0
|
28.6
|
1.0
|
|
C1B
|
A:HEM600
|
3.0
|
20.9
|
1.0
|
|
C1C
|
A:HEM600
|
3.0
|
24.3
|
1.0
|
|
C1D
|
A:HEM600
|
3.0
|
23.7
|
1.0
|
|
C4C
|
A:HEM600
|
3.1
|
20.5
|
1.0
|
|
C4D
|
A:HEM600
|
3.1
|
23.6
|
1.0
|
|
C1A
|
A:HEM600
|
3.1
|
23.9
|
1.0
|
|
C4A
|
A:HEM600
|
3.1
|
23.5
|
1.0
|
|
C14
|
A:UDJ601
|
3.1
|
23.8
|
1.0
|
|
HB2
|
A:CYS442
|
3.2
|
26.3
|
1.0
|
|
H121
|
A:UDJ601
|
3.2
|
26.1
|
1.0
|
|
C12
|
A:UDJ601
|
3.2
|
21.7
|
1.0
|
|
CB
|
A:CYS442
|
3.3
|
21.9
|
1.0
|
|
CHC
|
A:HEM600
|
3.4
|
19.0
|
1.0
|
|
CHD
|
A:HEM600
|
3.4
|
21.3
|
1.0
|
|
CHB
|
A:HEM600
|
3.4
|
20.8
|
1.0
|
|
CHA
|
A:HEM600
|
3.4
|
21.8
|
1.0
|
|
HA
|
A:CYS442
|
3.7
|
33.3
|
1.0
|
|
HG21
|
A:THR306
|
4.0
|
30.6
|
1.0
|
|
CA
|
A:CYS442
|
4.1
|
27.7
|
1.0
|
|
H
|
A:GLY444
|
4.1
|
30.0
|
1.0
|
|
HB3
|
A:CYS442
|
4.2
|
26.3
|
1.0
|
|
C3B
|
A:HEM600
|
4.2
|
20.9
|
1.0
|
|
C2B
|
A:HEM600
|
4.2
|
19.7
|
1.0
|
|
C2D
|
A:HEM600
|
4.2
|
23.8
|
1.0
|
|
C2C
|
A:HEM600
|
4.3
|
24.1
|
1.0
|
|
C3D
|
A:HEM600
|
4.3
|
21.9
|
1.0
|
|
C3C
|
A:HEM600
|
4.3
|
23.9
|
1.0
|
|
C2A
|
A:HEM600
|
4.3
|
23.7
|
1.0
|
|
C3A
|
A:HEM600
|
4.3
|
21.2
|
1.0
|
|
HHC
|
A:HEM600
|
4.3
|
22.8
|
1.0
|
|
HHB
|
A:HEM600
|
4.4
|
25.0
|
1.0
|
|
HHD
|
A:HEM600
|
4.4
|
25.6
|
1.0
|
|
HD1
|
A:PHE435
|
4.4
|
31.6
|
1.0
|
|
HHA
|
A:HEM600
|
4.4
|
26.2
|
1.0
|
|
C09
|
A:UDJ601
|
4.4
|
19.5
|
1.0
|
|
C11
|
A:UDJ601
|
4.5
|
21.6
|
1.0
|
|
HB1
|
A:ALA302
|
4.5
|
31.4
|
1.0
|
|
H
|
A:ILE443
|
4.6
|
31.5
|
1.0
|
|
HA3
|
A:GLY444
|
4.9
|
33.8
|
1.0
|
|
C
|
A:CYS442
|
4.9
|
26.0
|
1.0
|
|
C10
|
A:UDJ601
|
4.9
|
20.8
|
1.0
|
|
N
|
A:GLY444
|
5.0
|
25.0
|
1.0
|
|
CG2
|
A:THR306
|
5.0
|
25.5
|
1.0
|
|
N
|
A:ILE443
|
5.0
|
26.2
|
1.0
|
|
Iron binding site 2 out
of 4 in 6ww0
Go back to
Iron Binding Sites List in 6ww0
Iron binding site 2 out
of 4 in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-5ALPHA- Abiraterone Analog
 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 with 3-Keto-5ALPHA- Abiraterone Analog within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe600
b:24.1
occ:1.00
|
FE
|
B:HEM600
|
0.0
|
24.1
|
1.0
|
|
NB
|
B:HEM600
|
1.9
|
19.1
|
1.0
|
|
ND
|
B:HEM600
|
2.0
|
21.5
|
1.0
|
|
NA
|
B:HEM600
|
2.0
|
24.1
|
1.0
|
|
NC
|
B:HEM600
|
2.1
|
28.0
|
1.0
|
|
N13
|
B:UDJ601
|
2.3
|
22.6
|
1.0
|
|
SG
|
B:CYS442
|
2.5
|
25.4
|
1.0
|
|
C1B
|
B:HEM600
|
3.0
|
22.0
|
1.0
|
|
C4A
|
B:HEM600
|
3.0
|
20.8
|
1.0
|
|
C4D
|
B:HEM600
|
3.0
|
23.2
|
1.0
|
|
C1D
|
B:HEM600
|
3.0
|
23.8
|
1.0
|
|
C4B
|
B:HEM600
|
3.0
|
22.6
|
1.0
|
|
H141
|
B:UDJ601
|
3.0
|
27.7
|
1.0
|
|
C4C
|
B:HEM600
|
3.1
|
23.1
|
1.0
|
|
C1C
|
B:HEM600
|
3.1
|
24.2
|
1.0
|
|
C1A
|
B:HEM600
|
3.1
|
25.0
|
1.0
|
|
H121
|
B:UDJ601
|
3.1
|
27.4
|
1.0
|
|
HB2
|
B:CYS442
|
3.1
|
30.0
|
1.0
|
|
C12
|
B:UDJ601
|
3.1
|
22.8
|
1.0
|
|
C14
|
B:UDJ601
|
3.1
|
23.0
|
1.0
|
|
CHB
|
B:HEM600
|
3.3
|
19.7
|
1.0
|
|
CB
|
B:CYS442
|
3.3
|
25.0
|
1.0
|
|
CHD
|
B:HEM600
|
3.4
|
22.1
|
1.0
|
|
CHA
|
B:HEM600
|
3.4
|
27.2
|
1.0
|
|
CHC
|
B:HEM600
|
3.4
|
24.9
|
1.0
|
|
HA
|
B:CYS442
|
3.7
|
30.4
|
1.0
|
|
HG21
|
B:THR306
|
4.1
|
31.2
|
1.0
|
|
H
|
B:GLY444
|
4.1
|
33.6
|
1.0
|
|
CA
|
B:CYS442
|
4.1
|
25.3
|
1.0
|
|
HB3
|
B:CYS442
|
4.1
|
30.0
|
1.0
|
|
C2B
|
B:HEM600
|
4.2
|
23.8
|
1.0
|
|
C3D
|
B:HEM600
|
4.2
|
22.7
|
1.0
|
|
C3B
|
B:HEM600
|
4.2
|
20.7
|
1.0
|
|
C2D
|
B:HEM600
|
4.2
|
22.6
|
1.0
|
|
C3C
|
B:HEM600
|
4.3
|
26.7
|
1.0
|
|
C3A
|
B:HEM600
|
4.3
|
25.2
|
1.0
|
|
C2C
|
B:HEM600
|
4.3
|
27.9
|
1.0
|
|
C2A
|
B:HEM600
|
4.3
|
27.2
|
1.0
|
|
HHB
|
B:HEM600
|
4.3
|
23.7
|
1.0
|
|
HHC
|
B:HEM600
|
4.4
|
29.9
|
1.0
|
|
HHD
|
B:HEM600
|
4.4
|
26.5
|
1.0
|
|
HHA
|
B:HEM600
|
4.4
|
32.7
|
1.0
|
|
HD1
|
B:PHE435
|
4.4
|
28.8
|
1.0
|
|
C09
|
B:UDJ601
|
4.4
|
23.6
|
1.0
|
|
C11
|
B:UDJ601
|
4.4
|
25.6
|
1.0
|
|
H
|
B:ILE443
|
4.5
|
33.2
|
1.0
|
|
HB1
|
B:ALA302
|
4.6
|
33.6
|
1.0
|
|
C
|
B:CYS442
|
4.9
|
30.3
|
1.0
|
|
N
|
B:GLY444
|
4.9
|
28.0
|
1.0
|
|
N
|
B:ILE443
|
4.9
|
27.6
|
1.0
|
|
C10
|
B:UDJ601
|
4.9
|
24.1
|
1.0
|
|
HA3
|
B:GLY444
|
5.0
|
32.9
|
1.0
|
|
Iron binding site 3 out
of 4 in 6ww0
Go back to
Iron Binding Sites List in 6ww0
Iron binding site 3 out
of 4 in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-5ALPHA- Abiraterone Analog
 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 with 3-Keto-5ALPHA- Abiraterone Analog within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe600
b:20.9
occ:1.00
|
FE
|
C:HEM600
|
0.0
|
20.9
|
1.0
|
|
NA
|
C:HEM600
|
2.0
|
20.0
|
1.0
|
|
ND
|
C:HEM600
|
2.0
|
17.6
|
1.0
|
|
NB
|
C:HEM600
|
2.0
|
18.2
|
1.0
|
|
NC
|
C:HEM600
|
2.1
|
19.8
|
1.0
|
|
N13
|
C:UDJ601
|
2.4
|
21.2
|
1.0
|
|
SG
|
C:CYS442
|
2.4
|
22.3
|
1.0
|
|
C1A
|
C:HEM600
|
3.0
|
21.2
|
1.0
|
|
C1D
|
C:HEM600
|
3.0
|
21.9
|
1.0
|
|
C4C
|
C:HEM600
|
3.0
|
19.2
|
1.0
|
|
C4A
|
C:HEM600
|
3.0
|
19.5
|
1.0
|
|
C4D
|
C:HEM600
|
3.0
|
18.3
|
1.0
|
|
C1B
|
C:HEM600
|
3.0
|
21.0
|
1.0
|
|
C1C
|
C:HEM600
|
3.1
|
20.9
|
1.0
|
|
H141
|
C:UDJ601
|
3.1
|
29.0
|
1.0
|
|
C4B
|
C:HEM600
|
3.1
|
22.3
|
1.0
|
|
H121
|
C:UDJ601
|
3.2
|
26.0
|
1.0
|
|
C14
|
C:UDJ601
|
3.2
|
24.1
|
1.0
|
|
C12
|
C:UDJ601
|
3.2
|
21.6
|
1.0
|
|
HB2
|
C:CYS442
|
3.2
|
24.3
|
1.0
|
|
CHD
|
C:HEM600
|
3.4
|
24.4
|
1.0
|
|
CB
|
C:CYS442
|
3.4
|
20.2
|
1.0
|
|
CHA
|
C:HEM600
|
3.4
|
21.5
|
1.0
|
|
CHB
|
C:HEM600
|
3.4
|
18.6
|
1.0
|
|
CHC
|
C:HEM600
|
3.4
|
18.8
|
1.0
|
|
HA
|
C:CYS442
|
3.6
|
30.0
|
1.0
|
|
CA
|
C:CYS442
|
4.1
|
24.9
|
1.0
|
|
H
|
C:GLY444
|
4.1
|
28.6
|
1.0
|
|
C2A
|
C:HEM600
|
4.2
|
24.2
|
1.0
|
|
HB3
|
C:CYS442
|
4.2
|
24.3
|
1.0
|
|
C3A
|
C:HEM600
|
4.2
|
20.4
|
1.0
|
|
HG21
|
C:THR306
|
4.2
|
27.1
|
1.0
|
|
C2D
|
C:HEM600
|
4.2
|
18.2
|
1.0
|
|
C3D
|
C:HEM600
|
4.2
|
19.6
|
1.0
|
|
C3C
|
C:HEM600
|
4.2
|
22.2
|
1.0
|
|
C2B
|
C:HEM600
|
4.3
|
20.4
|
1.0
|
|
C2C
|
C:HEM600
|
4.3
|
21.5
|
1.0
|
|
C3B
|
C:HEM600
|
4.3
|
22.6
|
1.0
|
|
HHA
|
C:HEM600
|
4.3
|
25.9
|
1.0
|
|
HHD
|
C:HEM600
|
4.3
|
29.4
|
1.0
|
|
HHC
|
C:HEM600
|
4.4
|
22.6
|
1.0
|
|
HHB
|
C:HEM600
|
4.4
|
22.4
|
1.0
|
|
HD1
|
C:PHE435
|
4.4
|
27.0
|
1.0
|
|
C11
|
C:UDJ601
|
4.5
|
19.7
|
1.0
|
|
C09
|
C:UDJ601
|
4.5
|
23.0
|
1.0
|
|
HB1
|
C:ALA302
|
4.6
|
30.0
|
1.0
|
|
H
|
C:ILE443
|
4.6
|
29.3
|
1.0
|
|
HA3
|
C:GLY444
|
4.8
|
31.2
|
1.0
|
|
N
|
C:GLY444
|
4.9
|
23.8
|
1.0
|
|
C
|
C:CYS442
|
4.9
|
27.1
|
1.0
|
|
N
|
C:ILE443
|
5.0
|
24.4
|
1.0
|
|
Iron binding site 4 out
of 4 in 6ww0
Go back to
Iron Binding Sites List in 6ww0
Iron binding site 4 out
of 4 in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-5ALPHA- Abiraterone Analog
 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 with 3-Keto-5ALPHA- Abiraterone Analog within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe601
b:21.5
occ:1.00
|
FE
|
D:HEM601
|
0.0
|
21.5
|
1.0
|
|
NB
|
D:HEM601
|
2.0
|
21.4
|
1.0
|
|
ND
|
D:HEM601
|
2.0
|
21.6
|
1.0
|
|
NA
|
D:HEM601
|
2.0
|
20.9
|
1.0
|
|
NC
|
D:HEM601
|
2.0
|
22.7
|
1.0
|
|
N13
|
D:UDJ602
|
2.4
|
23.9
|
1.0
|
|
SG
|
D:CYS442
|
2.4
|
23.6
|
1.0
|
|
C4A
|
D:HEM601
|
3.0
|
22.5
|
1.0
|
|
H141
|
D:UDJ602
|
3.0
|
31.4
|
1.0
|
|
C4C
|
D:HEM601
|
3.0
|
23.1
|
1.0
|
|
C1B
|
D:HEM601
|
3.0
|
22.6
|
1.0
|
|
C1C
|
D:HEM601
|
3.0
|
24.8
|
1.0
|
|
C1A
|
D:HEM601
|
3.0
|
20.5
|
1.0
|
|
C4D
|
D:HEM601
|
3.0
|
19.6
|
1.0
|
|
C4B
|
D:HEM601
|
3.1
|
24.8
|
1.0
|
|
C1D
|
D:HEM601
|
3.1
|
26.9
|
1.0
|
|
HB2
|
D:CYS442
|
3.2
|
27.5
|
1.0
|
|
C14
|
D:UDJ602
|
3.2
|
26.1
|
1.0
|
|
H121
|
D:UDJ602
|
3.3
|
25.8
|
1.0
|
|
C12
|
D:UDJ602
|
3.3
|
21.5
|
1.0
|
|
CB
|
D:CYS442
|
3.3
|
22.9
|
1.0
|
|
CHB
|
D:HEM601
|
3.4
|
23.2
|
1.0
|
|
CHC
|
D:HEM601
|
3.4
|
21.3
|
1.0
|
|
CHD
|
D:HEM601
|
3.4
|
20.0
|
1.0
|
|
CHA
|
D:HEM601
|
3.4
|
23.0
|
1.0
|
|
HA
|
D:CYS442
|
3.7
|
28.6
|
1.0
|
|
HG21
|
D:THR306
|
4.0
|
31.0
|
1.0
|
|
CA
|
D:CYS442
|
4.1
|
23.8
|
1.0
|
|
HB3
|
D:CYS442
|
4.1
|
27.5
|
1.0
|
|
H
|
D:GLY444
|
4.1
|
30.0
|
1.0
|
|
C3A
|
D:HEM601
|
4.2
|
23.1
|
1.0
|
|
C3C
|
D:HEM601
|
4.2
|
25.3
|
1.0
|
|
C2B
|
D:HEM601
|
4.2
|
24.3
|
1.0
|
|
C2A
|
D:HEM601
|
4.2
|
26.3
|
1.0
|
|
C2C
|
D:HEM601
|
4.3
|
24.9
|
1.0
|
|
C3D
|
D:HEM601
|
4.3
|
21.3
|
1.0
|
|
C2D
|
D:HEM601
|
4.3
|
22.2
|
1.0
|
|
C3B
|
D:HEM601
|
4.3
|
22.5
|
1.0
|
|
HHB
|
D:HEM601
|
4.3
|
27.9
|
1.0
|
|
HHD
|
D:HEM601
|
4.4
|
24.1
|
1.0
|
|
HHC
|
D:HEM601
|
4.4
|
25.7
|
1.0
|
|
HHA
|
D:HEM601
|
4.4
|
27.7
|
1.0
|
|
HD2
|
D:PHE435
|
4.4
|
29.7
|
1.0
|
|
C09
|
D:UDJ602
|
4.5
|
22.9
|
1.0
|
|
C11
|
D:UDJ602
|
4.6
|
23.5
|
1.0
|
|
HB1
|
D:ALA302
|
4.6
|
29.3
|
1.0
|
|
H
|
D:ILE443
|
4.6
|
29.0
|
1.0
|
|
C
|
D:CYS442
|
4.9
|
26.5
|
1.0
|
|
N
|
D:GLY444
|
5.0
|
24.9
|
1.0
|
|
N
|
D:ILE443
|
5.0
|
24.1
|
1.0
|
|
Reference:
E.M.Petrunak,
A.G.Bart,
E.E.Scott,
R.J.Auchus.
Human Cytochrome P450 17A1 Structures with Metabolites of Prostate Cancer Drug Abiraterone Reveal Substrate-Binding Plasticity and A Second Steroid Binding Site To Be Published.
Page generated: Sat Jul 10 15:05:40 2021
|
