Fluorine in PDB 7vtv: Crystal Structure of PDE8A Catalytic Domain in Complex with 15
Enzymatic activity of Crystal Structure of PDE8A Catalytic Domain in Complex with 15
All present enzymatic activity of Crystal Structure of PDE8A Catalytic Domain in Complex with 15:
3.1.4.53;
Protein crystallography data
The structure of Crystal Structure of PDE8A Catalytic Domain in Complex with 15, PDB code: 7vtv
was solved by
X.-N.Wu,
Q.Zhou,
Y.-D.Huang,
Z.Li,
Y.Wu,
H.-B.Luo,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
24.17 /
2.80
|
Space group
|
C 2 2 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
75.986,
131.724,
101.456,
90,
90,
90
|
R / Rfree (%)
|
28.2 /
32.4
|
Other elements in 7vtv:
The structure of Crystal Structure of PDE8A Catalytic Domain in Complex with 15 also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of PDE8A Catalytic Domain in Complex with 15
(pdb code 7vtv). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Crystal Structure of PDE8A Catalytic Domain in Complex with 15, PDB code: 7vtv:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 7vtv
Go back to
Fluorine Binding Sites List in 7vtv
Fluorine binding site 1 out
of 4 in the Crystal Structure of PDE8A Catalytic Domain in Complex with 15
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of PDE8A Catalytic Domain in Complex with 15 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F903
b:33.3
occ:1.00
|
FAU
|
A:7ZZ903
|
0.0
|
33.3
|
1.0
|
CAT
|
A:7ZZ903
|
1.4
|
32.7
|
1.0
|
FAV
|
A:7ZZ903
|
2.3
|
33.0
|
1.0
|
CAS
|
A:7ZZ903
|
2.4
|
32.2
|
1.0
|
O
|
A:THR668
|
2.6
|
26.4
|
1.0
|
O
|
A:HOH1037
|
2.7
|
28.3
|
1.0
|
O
|
A:GLU669
|
3.1
|
27.9
|
1.0
|
C
|
A:GLU669
|
3.4
|
28.3
|
1.0
|
C
|
A:THR668
|
3.4
|
26.2
|
1.0
|
CA
|
A:MET670
|
3.6
|
29.5
|
1.0
|
OAR
|
A:7ZZ903
|
3.6
|
31.1
|
1.0
|
N
|
A:MET670
|
3.7
|
28.9
|
1.0
|
N
|
A:GLU669
|
4.2
|
27.1
|
1.0
|
CA
|
A:THR668
|
4.2
|
25.6
|
1.0
|
NZ
|
A:LYS723
|
4.3
|
17.8
|
1.0
|
CA
|
A:GLU669
|
4.3
|
27.8
|
1.0
|
CB
|
A:MET670
|
4.5
|
30.0
|
1.0
|
CAP
|
A:7ZZ903
|
4.6
|
30.0
|
1.0
|
C
|
A:MET670
|
4.6
|
29.4
|
1.0
|
O
|
A:MET670
|
4.7
|
29.7
|
1.0
|
ND1
|
A:HIS673
|
4.8
|
26.8
|
1.0
|
CG
|
A:MET670
|
4.8
|
30.4
|
1.0
|
O
|
A:ALA667
|
4.8
|
23.9
|
1.0
|
OD2
|
A:ASP726
|
4.9
|
17.4
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 7vtv
Go back to
Fluorine Binding Sites List in 7vtv
Fluorine binding site 2 out
of 4 in the Crystal Structure of PDE8A Catalytic Domain in Complex with 15
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of PDE8A Catalytic Domain in Complex with 15 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F903
b:33.0
occ:1.00
|
FAV
|
A:7ZZ903
|
0.0
|
33.0
|
1.0
|
CAT
|
A:7ZZ903
|
1.4
|
32.7
|
1.0
|
FAU
|
A:7ZZ903
|
2.3
|
33.3
|
1.0
|
CAS
|
A:7ZZ903
|
2.4
|
32.2
|
1.0
|
OAR
|
A:7ZZ903
|
2.6
|
31.1
|
1.0
|
ND1
|
A:HIS673
|
3.2
|
26.8
|
1.0
|
CB
|
A:HIS673
|
3.5
|
26.4
|
1.0
|
CA
|
A:MET670
|
3.5
|
29.5
|
1.0
|
O
|
A:MET670
|
3.7
|
29.7
|
1.0
|
CG
|
A:HIS673
|
3.7
|
26.6
|
1.0
|
CAP
|
A:7ZZ903
|
3.8
|
30.0
|
1.0
|
CG
|
A:MET670
|
3.9
|
30.4
|
1.0
|
O
|
A:GLU669
|
4.1
|
27.9
|
1.0
|
C
|
A:MET670
|
4.1
|
29.4
|
1.0
|
CD2
|
A:PHE785
|
4.2
|
27.0
|
1.0
|
CAO
|
A:7ZZ903
|
4.2
|
29.9
|
1.0
|
CB
|
A:MET670
|
4.2
|
30.0
|
1.0
|
NZ
|
A:LYS723
|
4.2
|
17.8
|
1.0
|
CE2
|
A:PHE785
|
4.2
|
27.2
|
1.0
|
CE1
|
A:HIS673
|
4.3
|
26.9
|
1.0
|
CA
|
A:HIS673
|
4.3
|
26.4
|
1.0
|
N
|
A:MET670
|
4.4
|
28.9
|
1.0
|
O
|
A:HOH1037
|
4.4
|
28.3
|
1.0
|
C
|
A:GLU669
|
4.5
|
28.3
|
1.0
|
N
|
A:HIS673
|
4.8
|
27.0
|
1.0
|
SD
|
A:MET670
|
4.8
|
31.1
|
1.0
|
O
|
A:THR668
|
4.8
|
26.4
|
1.0
|
CAQ
|
A:7ZZ903
|
4.9
|
29.4
|
1.0
|
CD2
|
A:HIS673
|
5.0
|
26.8
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 7vtv
Go back to
Fluorine Binding Sites List in 7vtv
Fluorine binding site 3 out
of 4 in the Crystal Structure of PDE8A Catalytic Domain in Complex with 15
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of PDE8A Catalytic Domain in Complex with 15 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F903
b:29.7
occ:1.00
|
FAZ
|
A:7ZZ903
|
0.0
|
29.7
|
1.0
|
CAY
|
A:7ZZ903
|
1.3
|
29.5
|
1.0
|
FBA
|
A:7ZZ903
|
2.1
|
29.3
|
1.0
|
OAW
|
A:7ZZ903
|
2.2
|
29.8
|
1.0
|
CAN
|
A:7ZZ903
|
2.7
|
29.5
|
1.0
|
CD1
|
A:PHE781
|
3.1
|
23.4
|
1.0
|
CAM
|
A:7ZZ903
|
3.3
|
29.3
|
1.0
|
CE1
|
A:PHE785
|
3.4
|
26.9
|
1.0
|
CE1
|
A:PHE781
|
3.4
|
23.2
|
1.0
|
CAO
|
A:7ZZ903
|
3.5
|
29.9
|
1.0
|
CL2
|
A:7ZZ903
|
3.5
|
27.3
|
1.0
|
N3
|
A:7ZZ903
|
3.9
|
27.6
|
1.0
|
CZ
|
A:PHE785
|
3.9
|
27.1
|
1.0
|
C2
|
A:7ZZ903
|
4.0
|
27.4
|
1.0
|
CD1
|
A:PHE785
|
4.0
|
26.7
|
1.0
|
CG
|
A:PHE781
|
4.3
|
23.4
|
1.0
|
CAL
|
A:7ZZ903
|
4.3
|
29.0
|
1.0
|
CAP
|
A:7ZZ903
|
4.5
|
30.0
|
1.0
|
CZ
|
A:PHE781
|
4.7
|
23.2
|
1.0
|
CZ
|
A:PHE767
|
4.8
|
35.9
|
1.0
|
CB
|
A:PHE781
|
4.8
|
23.5
|
1.0
|
CAQ
|
A:7ZZ903
|
4.8
|
29.4
|
1.0
|
C4
|
A:7ZZ903
|
4.9
|
27.8
|
1.0
|
CE2
|
A:PHE785
|
4.9
|
27.2
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 7vtv
Go back to
Fluorine Binding Sites List in 7vtv
Fluorine binding site 4 out
of 4 in the Crystal Structure of PDE8A Catalytic Domain in Complex with 15
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of PDE8A Catalytic Domain in Complex with 15 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F903
b:29.3
occ:1.00
|
FBA
|
A:7ZZ903
|
0.0
|
29.3
|
1.0
|
CAY
|
A:7ZZ903
|
1.3
|
29.5
|
1.0
|
FAZ
|
A:7ZZ903
|
2.1
|
29.7
|
1.0
|
OAW
|
A:7ZZ903
|
2.3
|
29.8
|
1.0
|
CAN
|
A:7ZZ903
|
3.1
|
29.5
|
1.0
|
CAM
|
A:7ZZ903
|
3.2
|
29.3
|
1.0
|
CL2
|
A:7ZZ903
|
3.4
|
27.3
|
1.0
|
CE1
|
A:PHE767
|
3.6
|
35.9
|
1.0
|
CE2
|
A:TYR748
|
3.7
|
30.9
|
1.0
|
OH
|
A:TYR748
|
3.8
|
31.3
|
1.0
|
CZ
|
A:PHE767
|
3.9
|
35.9
|
1.0
|
N3
|
A:7ZZ903
|
3.9
|
27.6
|
1.0
|
CZ
|
A:TYR748
|
3.9
|
31.1
|
1.0
|
C2
|
A:7ZZ903
|
4.2
|
27.4
|
1.0
|
CAO
|
A:7ZZ903
|
4.3
|
29.9
|
1.0
|
CAL
|
A:7ZZ903
|
4.5
|
29.0
|
1.0
|
CD2
|
A:TYR748
|
4.5
|
30.9
|
1.0
|
CD1
|
A:PHE767
|
4.7
|
35.9
|
1.0
|
CE1
|
A:TYR748
|
4.9
|
31.2
|
1.0
|
CD1
|
A:PHE781
|
4.9
|
23.4
|
1.0
|
|
Reference:
X.-N.Wu,
Q.Zhou,
Y.-D.Huang,
Z.Li,
Y.Wu,
H.-B.Luo.
Structure-Based Discovery of Orally Efficient PDE8 Inhibitors For the Treatment of Vascular Dementia To Be Published.
Page generated: Fri Aug 2 14:38:36 2024
|