Chlorine 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:
Chlorine Binding Sites:
The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the
Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-5ALPHA- Abiraterone Analog, PDB code: 6ww0:
Jump to Chlorine binding site number:
1;
2;
Chlorine binding site 1 out
of 2 in 6ww0
Go back to
Chlorine Binding Sites List in 6ww0
Chlorine binding site 1 out
of 2 in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-5ALPHA- Abiraterone Analog
![](/pictures/CL/pdb/ww/6ww0-CL-sphere_01.jpg) Mono view
![](/pictures/CL/pdb/ww/6ww0-CL-sphere_01_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl 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
|
D:Cl603
b:28.1
occ:1.00
|
H
|
D:LEU221
|
2.6
|
28.9
|
1.0
|
HB2
|
D:LEU221
|
2.8
|
35.2
|
1.0
|
O
|
D:HOH900
|
2.9
|
35.4
|
1.0
|
HB3
|
D:ALA100
|
2.9
|
26.9
|
1.0
|
HA
|
D:PRO219
|
3.0
|
32.0
|
1.0
|
HE2
|
D:LYS222
|
3.1
|
43.3
|
1.0
|
O
|
D:HOH858
|
3.2
|
23.7
|
1.0
|
HG3
|
D:LYS222
|
3.2
|
40.4
|
1.0
|
N
|
D:LEU221
|
3.4
|
24.1
|
1.0
|
HB2
|
D:PRO219
|
3.4
|
33.2
|
1.0
|
C
|
D:PRO219
|
3.4
|
26.8
|
1.0
|
CA
|
D:PRO219
|
3.5
|
26.6
|
1.0
|
HG
|
D:LEU221
|
3.5
|
36.6
|
1.0
|
H
|
D:TRP220
|
3.6
|
30.2
|
1.0
|
CB
|
D:LEU221
|
3.6
|
29.3
|
1.0
|
N
|
D:TRP220
|
3.6
|
25.1
|
1.0
|
HD12
|
D:LEU221
|
3.7
|
38.8
|
1.0
|
H
|
D:LYS222
|
3.7
|
30.8
|
1.0
|
CB
|
D:ALA100
|
3.8
|
22.4
|
1.0
|
CB
|
D:PRO219
|
3.8
|
27.7
|
1.0
|
HB2
|
D:ALA100
|
3.9
|
26.9
|
1.0
|
CE
|
D:LYS222
|
3.9
|
36.1
|
1.0
|
HB3
|
D:PRO219
|
3.9
|
33.2
|
1.0
|
O
|
D:PRO219
|
3.9
|
22.2
|
1.0
|
CG
|
D:LEU221
|
4.0
|
30.4
|
1.0
|
CA
|
D:LEU221
|
4.0
|
29.4
|
1.0
|
HE3
|
D:LYS222
|
4.0
|
43.3
|
1.0
|
HB2
|
D:LYS222
|
4.1
|
35.6
|
1.0
|
CG
|
D:LYS222
|
4.1
|
33.6
|
1.0
|
HB1
|
D:ALA100
|
4.1
|
26.9
|
1.0
|
N
|
D:LYS222
|
4.2
|
25.6
|
1.0
|
CD1
|
D:LEU221
|
4.3
|
32.3
|
1.0
|
C
|
D:TRP220
|
4.4
|
28.1
|
1.0
|
H
|
D:ALA100
|
4.4
|
30.2
|
1.0
|
HB3
|
D:LEU221
|
4.4
|
35.2
|
1.0
|
C
|
D:LEU221
|
4.5
|
29.5
|
1.0
|
CA
|
D:TRP220
|
4.6
|
26.8
|
1.0
|
H
|
D:THR101
|
4.6
|
25.3
|
1.0
|
CB
|
D:LYS222
|
4.6
|
29.6
|
1.0
|
O
|
D:HOH811
|
4.6
|
36.9
|
1.0
|
CD
|
D:LYS222
|
4.6
|
39.2
|
1.0
|
HB2
|
D:TRP220
|
4.7
|
32.6
|
1.0
|
HD11
|
D:LEU221
|
4.8
|
38.8
|
1.0
|
O
|
D:HOH797
|
4.8
|
31.6
|
1.0
|
HG2
|
D:LYS222
|
4.8
|
40.4
|
1.0
|
HA
|
D:LEU221
|
4.9
|
35.4
|
1.0
|
CA
|
D:ALA100
|
4.9
|
23.9
|
1.0
|
N
|
D:PRO219
|
4.9
|
28.2
|
1.0
|
HB
|
D:THR101
|
4.9
|
30.5
|
1.0
|
HD3
|
D:LYS222
|
5.0
|
47.1
|
1.0
|
|
Chlorine binding site 2 out
of 2 in 6ww0
Go back to
Chlorine Binding Sites List in 6ww0
Chlorine binding site 2 out
of 2 in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-5ALPHA- Abiraterone Analog
![](/pictures/CL/pdb/ww/6ww0-CL-sphere_02.jpg) Mono view
![](/pictures/CL/pdb/ww/6ww0-CL-sphere_02_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl 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
|
D:Cl604
b:48.2
occ:1.00
|
HE21
|
D:GLN57
|
2.4
|
34.4
|
1.0
|
HB3
|
D:GLN57
|
2.8
|
35.7
|
1.0
|
O
|
D:HOH897
|
3.1
|
48.5
|
1.0
|
HB3
|
D:PRO62
|
3.2
|
32.0
|
1.0
|
NE2
|
D:GLN57
|
3.3
|
28.6
|
1.0
|
HD3
|
D:PRO62
|
3.3
|
28.9
|
1.0
|
HA
|
D:PRO62
|
3.4
|
34.0
|
1.0
|
HA2
|
D:GLY61
|
3.6
|
34.5
|
1.0
|
HE22
|
D:GLN57
|
3.6
|
34.4
|
1.0
|
O
|
D:HOH905
|
3.6
|
50.1
|
1.0
|
N
|
D:PRO62
|
3.6
|
29.0
|
1.0
|
CB
|
D:GLN57
|
3.7
|
29.7
|
1.0
|
C
|
D:GLY61
|
3.8
|
27.2
|
1.0
|
CA
|
D:PRO62
|
3.9
|
28.3
|
1.0
|
CB
|
D:PRO62
|
3.9
|
26.6
|
1.0
|
CD
|
D:PRO62
|
3.9
|
24.0
|
1.0
|
HB2
|
D:GLN57
|
4.1
|
35.7
|
1.0
|
O
|
D:GLN57
|
4.2
|
29.2
|
1.0
|
CA
|
D:GLY61
|
4.2
|
28.7
|
1.0
|
O
|
D:GLY61
|
4.3
|
26.9
|
1.0
|
CD
|
D:GLN57
|
4.3
|
32.2
|
1.0
|
HG2
|
D:GLN57
|
4.3
|
33.9
|
1.0
|
CG
|
D:GLN57
|
4.4
|
28.2
|
1.0
|
CG
|
D:PRO62
|
4.5
|
25.6
|
1.0
|
C
|
D:GLN57
|
4.6
|
32.9
|
1.0
|
HG3
|
D:PRO62
|
4.6
|
30.8
|
1.0
|
CA
|
D:GLN57
|
4.7
|
28.1
|
1.0
|
HB2
|
D:PRO62
|
4.7
|
32.0
|
1.0
|
HZ3
|
D:LYS404
|
4.7
|
76.4
|
1.0
|
HD2
|
D:PRO62
|
4.8
|
28.9
|
1.0
|
HA
|
D:GLN57
|
4.8
|
33.8
|
1.0
|
HZ1
|
D:LYS404
|
4.8
|
76.4
|
1.0
|
HA3
|
D:GLY61
|
4.8
|
34.5
|
1.0
|
HB2
|
D:HIS78
|
4.9
|
35.5
|
1.0
|
HD21
|
D:ASN402
|
4.9
|
44.6
|
1.0
|
H
|
D:GLY61
|
4.9
|
31.7
|
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 12:23:54 2021
|