Iron in PDB 6wr0: Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog
Enzymatic activity of Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog
All present enzymatic activity of Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog:
1.14.14.19;
1.14.14.32;
Protein crystallography data
The structure of Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog, PDB code: 6wr0
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)
|
39.81 /
2.70
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
90.347,
152.981,
168.499,
90,
90,
90
|
|
R / Rfree (%)
|
20.9 /
24.7
|
Other elements in 6wr0:
The structure of Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- 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-DELTA4- Abiraterone Analog
(pdb code 6wr0). 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-DELTA4- Abiraterone Analog, PDB code: 6wr0:
Jump to Iron binding site number:
1;
2;
3;
4;
Iron binding site 1 out
of 4 in 6wr0
Go back to
Iron Binding Sites List in 6wr0
Iron binding site 1 out
of 4 in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- 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-DELTA4- Abiraterone Analog within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe600
b:60.9
occ:1.00
|
FE
|
A:HEM600
|
0.0
|
60.9
|
1.0
|
|
ND
|
A:HEM600
|
1.8
|
52.2
|
1.0
|
|
NA
|
A:HEM600
|
2.0
|
53.9
|
1.0
|
|
NC
|
A:HEM600
|
2.1
|
50.6
|
1.0
|
|
NB
|
A:HEM600
|
2.1
|
49.9
|
1.0
|
|
N21
|
A:U7P601
|
2.7
|
51.6
|
1.0
|
|
C4D
|
A:HEM600
|
2.8
|
51.6
|
1.0
|
|
HG
|
A:CYS442
|
2.9
|
67.7
|
1.0
|
|
C1D
|
A:HEM600
|
2.9
|
51.5
|
1.0
|
|
HB2
|
A:CYS442
|
2.9
|
62.5
|
1.0
|
|
C1A
|
A:HEM600
|
2.9
|
50.3
|
1.0
|
|
SG
|
A:CYS442
|
2.9
|
56.4
|
1.0
|
|
C4A
|
A:HEM600
|
3.0
|
50.7
|
1.0
|
|
C4C
|
A:HEM600
|
3.0
|
49.8
|
1.0
|
|
C1B
|
A:HEM600
|
3.0
|
50.3
|
1.0
|
|
C4B
|
A:HEM600
|
3.0
|
50.2
|
1.0
|
|
C1C
|
A:HEM600
|
3.1
|
50.5
|
1.0
|
|
CHA
|
A:HEM600
|
3.3
|
50.3
|
1.0
|
|
CHD
|
A:HEM600
|
3.4
|
50.5
|
1.0
|
|
H201
|
A:U7P601
|
3.4
|
63.6
|
1.0
|
|
CB
|
A:CYS442
|
3.4
|
52.1
|
1.0
|
|
C20
|
A:U7P601
|
3.4
|
53.0
|
1.0
|
|
CHB
|
A:HEM600
|
3.4
|
50.7
|
1.0
|
|
CHC
|
A:HEM600
|
3.5
|
51.1
|
1.0
|
|
C22
|
A:U7P601
|
3.6
|
52.1
|
1.0
|
|
H221
|
A:U7P601
|
3.7
|
62.5
|
1.0
|
|
HA
|
A:CYS442
|
3.9
|
62.5
|
1.0
|
|
HG21
|
A:THR306
|
4.0
|
57.3
|
1.0
|
|
C3D
|
A:HEM600
|
4.1
|
50.8
|
1.0
|
|
C2D
|
A:HEM600
|
4.1
|
49.7
|
1.0
|
|
C2A
|
A:HEM600
|
4.1
|
47.3
|
1.0
|
|
C3A
|
A:HEM600
|
4.2
|
46.3
|
1.0
|
|
HB3
|
A:CYS442
|
4.2
|
62.5
|
1.0
|
|
HHA
|
A:HEM600
|
4.2
|
60.3
|
1.0
|
|
HHD
|
A:HEM600
|
4.2
|
60.6
|
1.0
|
|
H
|
A:GLY444
|
4.2
|
63.4
|
1.0
|
|
C3C
|
A:HEM600
|
4.2
|
50.0
|
1.0
|
|
C2B
|
A:HEM600
|
4.2
|
49.6
|
1.0
|
|
CA
|
A:CYS442
|
4.3
|
52.1
|
1.0
|
|
C2C
|
A:HEM600
|
4.3
|
49.5
|
1.0
|
|
C3B
|
A:HEM600
|
4.3
|
50.3
|
1.0
|
|
HHB
|
A:HEM600
|
4.3
|
60.8
|
1.0
|
|
HD2
|
A:PHE435
|
4.4
|
57.1
|
1.0
|
|
HB1
|
A:ALA302
|
4.4
|
60.4
|
1.0
|
|
HHC
|
A:HEM600
|
4.4
|
61.3
|
1.0
|
|
H
|
A:ILE443
|
4.7
|
62.7
|
1.0
|
|
C19
|
A:U7P601
|
4.7
|
53.7
|
1.0
|
|
C23
|
A:U7P601
|
4.9
|
55.6
|
1.0
|
|
Iron binding site 2 out
of 4 in 6wr0
Go back to
Iron Binding Sites List in 6wr0
Iron binding site 2 out
of 4 in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- 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-DELTA4- Abiraterone Analog within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe601
b:47.0
occ:1.00
|
FE
|
B:HEM601
|
0.0
|
47.0
|
1.0
|
|
ND
|
B:HEM601
|
2.0
|
41.6
|
1.0
|
|
NB
|
B:HEM601
|
2.0
|
39.7
|
1.0
|
|
NC
|
B:HEM601
|
2.1
|
43.2
|
1.0
|
|
NA
|
B:HEM601
|
2.1
|
40.9
|
1.0
|
|
N21
|
B:U7P602
|
2.3
|
41.1
|
1.0
|
|
SG
|
B:CYS442
|
2.6
|
52.0
|
1.0
|
|
H201
|
B:U7P602
|
2.6
|
50.7
|
1.0
|
|
C20
|
B:U7P602
|
2.8
|
42.2
|
1.0
|
|
C4D
|
B:HEM601
|
3.0
|
42.2
|
1.0
|
|
C4B
|
B:HEM601
|
3.0
|
41.8
|
1.0
|
|
C1A
|
B:HEM601
|
3.0
|
39.5
|
1.0
|
|
C1C
|
B:HEM601
|
3.1
|
42.5
|
1.0
|
|
C1D
|
B:HEM601
|
3.1
|
42.0
|
1.0
|
|
C4C
|
B:HEM601
|
3.1
|
44.2
|
1.0
|
|
C1B
|
B:HEM601
|
3.1
|
42.5
|
1.0
|
|
C4A
|
B:HEM601
|
3.1
|
40.9
|
1.0
|
|
HB2
|
B:CYS442
|
3.1
|
54.5
|
1.0
|
|
CB
|
B:CYS442
|
3.4
|
45.4
|
1.0
|
|
CHA
|
B:HEM601
|
3.4
|
41.2
|
1.0
|
|
CHC
|
B:HEM601
|
3.4
|
43.5
|
1.0
|
|
CHD
|
B:HEM601
|
3.4
|
44.4
|
1.0
|
|
CHB
|
B:HEM601
|
3.5
|
42.2
|
1.0
|
|
C22
|
B:U7P602
|
3.6
|
42.8
|
1.0
|
|
HA
|
B:CYS442
|
3.7
|
53.1
|
1.0
|
|
H221
|
B:U7P602
|
3.9
|
51.4
|
1.0
|
|
CA
|
B:CYS442
|
4.1
|
44.2
|
1.0
|
|
H
|
B:GLY444
|
4.1
|
57.4
|
1.0
|
|
HB3
|
B:CYS442
|
4.2
|
54.5
|
1.0
|
|
C3D
|
B:HEM601
|
4.3
|
42.2
|
1.0
|
|
C2A
|
B:HEM601
|
4.3
|
42.0
|
1.0
|
|
C3B
|
B:HEM601
|
4.3
|
42.5
|
1.0
|
|
C2D
|
B:HEM601
|
4.3
|
41.0
|
1.0
|
|
C2C
|
B:HEM601
|
4.3
|
42.1
|
1.0
|
|
C3C
|
B:HEM601
|
4.3
|
42.3
|
1.0
|
|
C3A
|
B:HEM601
|
4.3
|
41.2
|
1.0
|
|
C19
|
B:U7P602
|
4.3
|
44.3
|
1.0
|
|
C2B
|
B:HEM601
|
4.3
|
42.4
|
1.0
|
|
HG21
|
B:THR306
|
4.3
|
51.2
|
1.0
|
|
HHA
|
B:HEM601
|
4.4
|
49.5
|
1.0
|
|
HHC
|
B:HEM601
|
4.4
|
52.2
|
1.0
|
|
HHD
|
B:HEM601
|
4.4
|
53.3
|
1.0
|
|
HHB
|
B:HEM601
|
4.4
|
50.6
|
1.0
|
|
HD2
|
B:PHE435
|
4.5
|
54.8
|
1.0
|
|
H
|
B:ILE443
|
4.5
|
55.5
|
1.0
|
|
HB1
|
B:ALA302
|
4.6
|
57.6
|
1.0
|
|
C23
|
B:U7P602
|
4.8
|
44.4
|
1.0
|
|
C
|
B:CYS442
|
4.9
|
45.2
|
1.0
|
|
N
|
B:ILE443
|
4.9
|
46.2
|
1.0
|
|
N
|
B:GLY444
|
5.0
|
47.8
|
1.0
|
|
H4
|
B:U7P602
|
5.0
|
51.8
|
1.0
|
|
Iron binding site 3 out
of 4 in 6wr0
Go back to
Iron Binding Sites List in 6wr0
Iron binding site 3 out
of 4 in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- 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-DELTA4- Abiraterone Analog within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe601
b:43.0
occ:1.00
|
FE
|
C:HEM601
|
0.0
|
43.0
|
1.0
|
|
ND
|
C:HEM601
|
1.9
|
40.1
|
1.0
|
|
NA
|
C:HEM601
|
2.0
|
39.8
|
1.0
|
|
NC
|
C:HEM601
|
2.1
|
41.2
|
1.0
|
|
NB
|
C:HEM601
|
2.1
|
42.4
|
1.0
|
|
N21
|
C:U7P602
|
2.4
|
37.3
|
1.0
|
|
SG
|
C:CYS442
|
2.6
|
26.6
|
1.0
|
|
C4D
|
C:HEM601
|
2.9
|
40.7
|
1.0
|
|
C1D
|
C:HEM601
|
2.9
|
40.3
|
1.0
|
|
C1A
|
C:HEM601
|
2.9
|
39.1
|
1.0
|
|
C4C
|
C:HEM601
|
3.0
|
41.1
|
1.0
|
|
C4A
|
C:HEM601
|
3.0
|
39.2
|
1.0
|
|
C1B
|
C:HEM601
|
3.1
|
42.1
|
1.0
|
|
C4B
|
C:HEM601
|
3.1
|
41.2
|
1.0
|
|
C1C
|
C:HEM601
|
3.1
|
42.7
|
1.0
|
|
CHA
|
C:HEM601
|
3.3
|
39.1
|
1.0
|
|
C20
|
C:U7P602
|
3.3
|
40.5
|
1.0
|
|
CHD
|
C:HEM601
|
3.3
|
41.8
|
1.0
|
|
C22
|
C:U7P602
|
3.3
|
40.5
|
1.0
|
|
H201
|
C:U7P602
|
3.4
|
48.5
|
1.0
|
|
HB2
|
C:CYS442
|
3.4
|
50.8
|
1.0
|
|
H221
|
C:U7P602
|
3.4
|
48.6
|
1.0
|
|
CHB
|
C:HEM601
|
3.4
|
40.5
|
1.0
|
|
CHC
|
C:HEM601
|
3.5
|
43.1
|
1.0
|
|
CB
|
C:CYS442
|
3.6
|
42.3
|
1.0
|
|
HA
|
C:CYS442
|
3.8
|
49.5
|
1.0
|
|
C2D
|
C:HEM601
|
4.1
|
38.0
|
1.0
|
|
C3D
|
C:HEM601
|
4.1
|
40.1
|
1.0
|
|
C2A
|
C:HEM601
|
4.2
|
40.1
|
1.0
|
|
C3A
|
C:HEM601
|
4.2
|
40.9
|
1.0
|
|
C3C
|
C:HEM601
|
4.2
|
43.7
|
1.0
|
|
H
|
C:GLY444
|
4.2
|
48.6
|
1.0
|
|
C2C
|
C:HEM601
|
4.3
|
43.2
|
1.0
|
|
HHA
|
C:HEM601
|
4.3
|
46.9
|
1.0
|
|
CA
|
C:CYS442
|
4.3
|
41.3
|
1.0
|
|
C2B
|
C:HEM601
|
4.3
|
42.8
|
1.0
|
|
HHD
|
C:HEM601
|
4.3
|
50.1
|
1.0
|
|
C3B
|
C:HEM601
|
4.3
|
42.7
|
1.0
|
|
HHB
|
C:HEM601
|
4.3
|
48.6
|
1.0
|
|
HHC
|
C:HEM601
|
4.3
|
51.7
|
1.0
|
|
HB3
|
C:CYS442
|
4.4
|
50.8
|
1.0
|
|
HD2
|
C:PHE435
|
4.4
|
51.3
|
1.0
|
|
HG21
|
C:THR306
|
4.5
|
54.2
|
1.0
|
|
HB1
|
C:ALA302
|
4.6
|
49.9
|
1.0
|
|
H
|
C:ILE443
|
4.6
|
47.8
|
1.0
|
|
C19
|
C:U7P602
|
4.7
|
41.4
|
1.0
|
|
C23
|
C:U7P602
|
4.7
|
41.3
|
1.0
|
|
Iron binding site 4 out
of 4 in 6wr0
Go back to
Iron Binding Sites List in 6wr0
Iron binding site 4 out
of 4 in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- 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-DELTA4- Abiraterone Analog within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe601
b:53.9
occ:1.00
|
FE
|
D:HEM601
|
0.0
|
53.9
|
1.0
|
|
ND
|
D:HEM601
|
1.8
|
49.3
|
1.0
|
|
NA
|
D:HEM601
|
1.9
|
55.6
|
1.0
|
|
NB
|
D:HEM601
|
2.0
|
51.3
|
1.0
|
|
NC
|
D:HEM601
|
2.0
|
53.4
|
1.0
|
|
N21
|
D:U7P602
|
2.4
|
48.5
|
1.0
|
|
SG
|
D:CYS442
|
2.6
|
50.6
|
1.0
|
|
C4D
|
D:HEM601
|
2.8
|
48.9
|
1.0
|
|
C1D
|
D:HEM601
|
2.8
|
49.3
|
1.0
|
|
H201
|
D:U7P602
|
2.8
|
57.3
|
1.0
|
|
C1A
|
D:HEM601
|
2.9
|
49.7
|
1.0
|
|
C1B
|
D:HEM601
|
2.9
|
52.2
|
1.0
|
|
C4B
|
D:HEM601
|
2.9
|
53.5
|
1.0
|
|
C4A
|
D:HEM601
|
3.0
|
49.8
|
1.0
|
|
C20
|
D:U7P602
|
3.0
|
47.8
|
1.0
|
|
C1C
|
D:HEM601
|
3.0
|
52.3
|
1.0
|
|
C4C
|
D:HEM601
|
3.0
|
50.2
|
1.0
|
|
HB2
|
D:CYS442
|
3.2
|
59.1
|
1.0
|
|
CHA
|
D:HEM601
|
3.3
|
48.8
|
1.0
|
|
CHD
|
D:HEM601
|
3.3
|
49.6
|
1.0
|
|
CHB
|
D:HEM601
|
3.4
|
50.9
|
1.0
|
|
CHC
|
D:HEM601
|
3.4
|
53.5
|
1.0
|
|
CB
|
D:CYS442
|
3.5
|
49.3
|
1.0
|
|
C22
|
D:U7P602
|
3.5
|
51.0
|
1.0
|
|
HA
|
D:CYS442
|
3.6
|
58.7
|
1.0
|
|
H221
|
D:U7P602
|
3.7
|
61.3
|
1.0
|
|
C2D
|
D:HEM601
|
4.1
|
47.8
|
1.0
|
|
C3D
|
D:HEM601
|
4.1
|
47.8
|
1.0
|
|
CA
|
D:CYS442
|
4.1
|
48.9
|
1.0
|
|
C2A
|
D:HEM601
|
4.1
|
50.4
|
1.0
|
|
C2B
|
D:HEM601
|
4.1
|
52.9
|
1.0
|
|
C3A
|
D:HEM601
|
4.1
|
50.3
|
1.0
|
|
H
|
D:GLY444
|
4.1
|
58.6
|
1.0
|
|
C2C
|
D:HEM601
|
4.1
|
53.4
|
1.0
|
|
C3B
|
D:HEM601
|
4.2
|
54.0
|
1.0
|
|
C3C
|
D:HEM601
|
4.2
|
52.3
|
1.0
|
|
HHA
|
D:HEM601
|
4.2
|
58.6
|
1.0
|
|
HHB
|
D:HEM601
|
4.3
|
61.0
|
1.0
|
|
HHC
|
D:HEM601
|
4.3
|
64.2
|
1.0
|
|
HHD
|
D:HEM601
|
4.3
|
59.5
|
1.0
|
|
HB3
|
D:CYS442
|
4.3
|
59.1
|
1.0
|
|
HG21
|
D:THR306
|
4.3
|
62.2
|
1.0
|
|
H
|
D:ILE443
|
4.4
|
56.3
|
1.0
|
|
C19
|
D:U7P602
|
4.5
|
47.6
|
1.0
|
|
HB1
|
D:ALA302
|
4.6
|
57.7
|
1.0
|
|
HD2
|
D:PHE435
|
4.6
|
65.3
|
1.0
|
|
C23
|
D:U7P602
|
4.8
|
49.5
|
1.0
|
|
N
|
D:ILE443
|
4.9
|
46.9
|
1.0
|
|
C
|
D:CYS442
|
4.9
|
46.7
|
1.0
|
|
N
|
D:GLY444
|
5.0
|
48.8
|
1.0
|
|
Reference:
E.M.Petrunak,
A.G.Bart,
R.J.Auchus,
E.E.Scott.
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: Wed Aug 7 14:18:19 2024
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