Chlorine in PDB 6boj: Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004
Enzymatic activity of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004
All present enzymatic activity of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004:
3.1.4.53;
Protein crystallography data
The structure of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004, PDB code: 6boj
was solved by
D.Fox Iii,
J.W.Fairman,
M.E.Gurney,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
45.50 /
1.70
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
81.780,
81.890,
116.790,
90.00,
110.41,
90.00
|
R / Rfree (%)
|
16.1 /
18.6
|
Other elements in 6boj:
The structure of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004 also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004
(pdb code 6boj). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the
Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004, PDB code: 6boj:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 6boj
Go back to
Chlorine Binding Sites List in 6boj
Chlorine binding site 1 out
of 8 in the Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl703
b:18.5
occ:1.00
|
CL
|
A:E31703
|
0.0
|
18.5
|
1.0
|
C17
|
A:E31703
|
1.8
|
17.3
|
1.0
|
C18
|
A:E31703
|
2.7
|
15.5
|
1.0
|
C16
|
A:E31703
|
2.7
|
16.7
|
1.0
|
CD2
|
A:PHE599
|
3.5
|
16.4
|
1.0
|
CB
|
A:PHE538
|
3.6
|
16.1
|
1.0
|
CE2
|
A:PHE599
|
3.7
|
16.2
|
1.0
|
CG1
|
A:ILE600
|
3.7
|
20.9
|
1.0
|
CA
|
A:PHE538
|
3.8
|
16.9
|
1.0
|
CD1
|
A:PHE538
|
3.9
|
15.6
|
1.0
|
C13
|
A:E31703
|
4.0
|
14.2
|
1.0
|
C15
|
A:E31703
|
4.0
|
15.9
|
1.0
|
CD1
|
A:ILE600
|
4.0
|
23.9
|
1.0
|
CG
|
A:PHE538
|
4.1
|
15.3
|
1.0
|
N
|
A:PHE538
|
4.1
|
16.1
|
1.0
|
O
|
A:SER534
|
4.3
|
16.5
|
1.0
|
CE2
|
A:PHE604
|
4.4
|
16.1
|
1.0
|
C14
|
A:E31703
|
4.5
|
15.2
|
1.0
|
CG
|
A:PHE599
|
4.6
|
15.7
|
1.0
|
C
|
A:GLY537
|
4.9
|
17.5
|
1.0
|
CE1
|
A:PHE538
|
4.9
|
15.8
|
1.0
|
CZ
|
A:PHE599
|
4.9
|
15.6
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 6boj
Go back to
Chlorine Binding Sites List in 6boj
Chlorine binding site 2 out
of 8 in the Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl705
b:25.8
occ:1.00
|
O
|
A:HOH1045
|
2.7
|
37.6
|
1.0
|
N
|
A:ARG274
|
3.3
|
18.1
|
1.0
|
N
|
A:PHE273
|
3.4
|
15.9
|
1.0
|
C
|
A:HIS271
|
3.4
|
19.5
|
1.0
|
CA
|
A:HIS271
|
3.4
|
21.7
|
1.0
|
CB
|
A:HIS271
|
3.4
|
26.3
|
1.0
|
CB
|
A:PHE273
|
3.6
|
16.0
|
1.0
|
O
|
A:HIS271
|
3.7
|
19.6
|
1.0
|
N
|
A:VAL272
|
3.7
|
18.1
|
1.0
|
CA
|
A:PHE273
|
3.8
|
16.6
|
1.0
|
CD2
|
A:LEU494
|
3.9
|
20.4
|
1.0
|
CB
|
A:ARG274
|
4.0
|
21.4
|
1.0
|
C
|
A:PHE273
|
4.0
|
17.6
|
1.0
|
CD2
|
A:PHE273
|
4.1
|
15.7
|
1.0
|
CG
|
A:HIS271
|
4.2
|
30.9
|
1.0
|
CA
|
A:ARG274
|
4.2
|
19.4
|
1.0
|
CD2
|
A:HIS271
|
4.3
|
35.0
|
1.0
|
CG
|
A:PHE273
|
4.3
|
15.7
|
1.0
|
C
|
A:VAL272
|
4.4
|
16.1
|
1.0
|
CA
|
A:VAL272
|
4.7
|
16.5
|
1.0
|
N
|
A:HIS271
|
4.8
|
20.2
|
1.0
|
NE2
|
A:GLN497
|
4.8
|
22.0
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 6boj
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Chlorine Binding Sites List in 6boj
Chlorine binding site 3 out
of 8 in the Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl703
b:22.2
occ:1.00
|
CL
|
B:E31703
|
0.0
|
22.2
|
1.0
|
C17
|
B:E31703
|
1.8
|
19.3
|
1.0
|
C18
|
B:E31703
|
2.7
|
19.5
|
1.0
|
C16
|
B:E31703
|
2.8
|
21.2
|
1.0
|
CD2
|
B:PHE599
|
3.5
|
20.2
|
1.0
|
CB
|
B:PHE538
|
3.6
|
19.9
|
1.0
|
CE2
|
B:PHE599
|
3.6
|
20.6
|
1.0
|
CG1
|
B:ILE600
|
3.7
|
24.2
|
1.0
|
CA
|
B:PHE538
|
3.8
|
19.8
|
1.0
|
CD1
|
B:PHE538
|
3.9
|
18.9
|
1.0
|
C13
|
B:E31703
|
4.0
|
17.8
|
1.0
|
CD1
|
B:ILE600
|
4.0
|
25.3
|
1.0
|
C15
|
B:E31703
|
4.0
|
20.4
|
1.0
|
CG
|
B:PHE538
|
4.0
|
18.0
|
1.0
|
N
|
B:PHE538
|
4.2
|
21.2
|
1.0
|
CE2
|
B:PHE604
|
4.3
|
17.1
|
1.0
|
O
|
B:SER534
|
4.4
|
19.8
|
1.0
|
C14
|
B:E31703
|
4.5
|
19.4
|
1.0
|
CG
|
B:PHE599
|
4.6
|
20.2
|
1.0
|
CE1
|
B:PHE538
|
4.9
|
17.2
|
1.0
|
CZ
|
B:PHE599
|
4.9
|
19.4
|
1.0
|
C
|
B:GLY537
|
4.9
|
20.8
|
1.0
|
CZ
|
B:PHE604
|
5.0
|
17.1
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 6boj
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Chlorine Binding Sites List in 6boj
Chlorine binding site 4 out
of 8 in the Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl704
b:30.7
occ:1.00
|
O
|
B:HOH1032
|
3.0
|
45.2
|
1.0
|
N
|
B:ARG274
|
3.3
|
22.9
|
1.0
|
CA
|
B:HIS271
|
3.3
|
25.5
|
1.0
|
C
|
B:HIS271
|
3.3
|
22.6
|
1.0
|
CB
|
B:HIS271
|
3.4
|
29.0
|
1.0
|
N
|
B:PHE273
|
3.5
|
19.9
|
1.0
|
O
|
B:HIS271
|
3.7
|
23.5
|
1.0
|
CB
|
B:PHE273
|
3.7
|
20.1
|
1.0
|
N
|
B:VAL272
|
3.7
|
23.0
|
1.0
|
CD2
|
B:LEU494
|
3.9
|
23.0
|
1.0
|
CB
|
B:ARG274
|
3.9
|
26.1
|
1.0
|
CA
|
B:PHE273
|
3.9
|
20.7
|
1.0
|
C
|
B:PHE273
|
4.1
|
20.5
|
1.0
|
CG
|
B:HIS271
|
4.1
|
33.5
|
1.0
|
CD2
|
B:HIS271
|
4.2
|
37.0
|
1.0
|
CD2
|
B:PHE273
|
4.2
|
21.7
|
1.0
|
CA
|
B:ARG274
|
4.2
|
25.0
|
1.0
|
O
|
B:HOH1245
|
4.4
|
49.7
|
1.0
|
CG
|
B:PHE273
|
4.4
|
21.3
|
1.0
|
C
|
B:VAL272
|
4.4
|
19.7
|
1.0
|
CA
|
B:VAL272
|
4.7
|
21.1
|
1.0
|
N
|
B:HIS271
|
4.8
|
23.5
|
1.0
|
NE2
|
B:GLN497
|
4.8
|
29.9
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 6boj
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Chlorine Binding Sites List in 6boj
Chlorine binding site 5 out
of 8 in the Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl703
b:17.5
occ:1.00
|
CL
|
C:E31703
|
0.0
|
17.5
|
1.0
|
C17
|
C:E31703
|
1.8
|
15.6
|
1.0
|
C18
|
C:E31703
|
2.7
|
14.7
|
1.0
|
C16
|
C:E31703
|
2.7
|
16.4
|
1.0
|
CD2
|
C:PHE599
|
3.5
|
15.7
|
1.0
|
CB
|
C:PHE538
|
3.6
|
13.7
|
1.0
|
CE2
|
C:PHE599
|
3.6
|
15.7
|
1.0
|
CG1
|
C:ILE600
|
3.7
|
23.0
|
1.0
|
CA
|
C:PHE538
|
3.8
|
13.8
|
1.0
|
CD1
|
C:PHE538
|
3.9
|
13.5
|
1.0
|
C13
|
C:E31703
|
4.0
|
13.4
|
1.0
|
CD1
|
C:ILE600
|
4.0
|
24.0
|
1.0
|
C15
|
C:E31703
|
4.0
|
16.6
|
1.0
|
CG
|
C:PHE538
|
4.0
|
12.8
|
1.0
|
N
|
C:PHE538
|
4.1
|
14.1
|
1.0
|
CE2
|
C:PHE604
|
4.3
|
13.4
|
1.0
|
O
|
C:SER534
|
4.3
|
16.7
|
1.0
|
C14
|
C:E31703
|
4.5
|
15.3
|
1.0
|
CG
|
C:PHE599
|
4.6
|
16.2
|
1.0
|
CZ
|
C:PHE599
|
4.9
|
15.5
|
1.0
|
C
|
C:GLY537
|
4.9
|
15.2
|
1.0
|
CE1
|
C:PHE538
|
4.9
|
13.1
|
1.0
|
CZ
|
C:PHE604
|
5.0
|
13.9
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 6boj
Go back to
Chlorine Binding Sites List in 6boj
Chlorine binding site 6 out
of 8 in the Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl704
b:29.7
occ:1.00
|
N
|
C:ARG274
|
3.3
|
17.1
|
1.0
|
CA
|
C:HIS271
|
3.5
|
19.3
|
1.0
|
C
|
C:HIS271
|
3.5
|
16.3
|
1.0
|
N
|
C:PHE273
|
3.5
|
14.5
|
1.0
|
CB
|
C:HIS271
|
3.5
|
21.7
|
1.0
|
CB
|
C:PHE273
|
3.7
|
14.8
|
1.0
|
N
|
C:VAL272
|
3.8
|
16.0
|
1.0
|
O
|
C:HIS271
|
3.8
|
16.1
|
1.0
|
CD2
|
C:LEU494
|
3.9
|
18.3
|
1.0
|
CA
|
C:PHE273
|
3.9
|
15.0
|
1.0
|
CD2
|
C:HIS271
|
4.0
|
31.2
|
1.0
|
CB
|
C:ARG274
|
4.1
|
19.7
|
1.0
|
C
|
C:PHE273
|
4.1
|
15.4
|
1.0
|
CG
|
C:HIS271
|
4.1
|
26.5
|
1.0
|
CD2
|
C:PHE273
|
4.1
|
15.3
|
1.0
|
CA
|
C:ARG274
|
4.3
|
17.7
|
1.0
|
CG
|
C:PHE273
|
4.4
|
14.6
|
1.0
|
C
|
C:VAL272
|
4.5
|
14.0
|
1.0
|
NE2
|
C:GLN497
|
4.7
|
23.0
|
1.0
|
CA
|
C:VAL272
|
4.8
|
14.9
|
1.0
|
N
|
C:HIS271
|
4.9
|
19.3
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 6boj
Go back to
Chlorine Binding Sites List in 6boj
Chlorine binding site 7 out
of 8 in the Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl703
b:23.6
occ:1.00
|
CL
|
D:E31703
|
0.0
|
23.6
|
1.0
|
C17
|
D:E31703
|
1.8
|
20.6
|
1.0
|
C18
|
D:E31703
|
2.7
|
19.0
|
1.0
|
C16
|
D:E31703
|
2.7
|
20.0
|
1.0
|
CD2
|
D:PHE599
|
3.4
|
21.2
|
1.0
|
CB
|
D:PHE538
|
3.6
|
18.6
|
1.0
|
CE2
|
D:PHE599
|
3.6
|
21.9
|
1.0
|
CG1
|
D:ILE600
|
3.7
|
26.2
|
1.0
|
CA
|
D:PHE538
|
3.8
|
19.3
|
1.0
|
CD1
|
D:PHE538
|
3.9
|
19.1
|
1.0
|
C13
|
D:E31703
|
4.0
|
17.4
|
1.0
|
C15
|
D:E31703
|
4.0
|
19.5
|
1.0
|
CG
|
D:PHE538
|
4.0
|
18.4
|
1.0
|
CD1
|
D:ILE600
|
4.0
|
29.0
|
1.0
|
N
|
D:PHE538
|
4.2
|
20.2
|
1.0
|
CE2
|
D:PHE604
|
4.3
|
18.6
|
1.0
|
O
|
D:SER534
|
4.4
|
21.4
|
1.0
|
C14
|
D:E31703
|
4.5
|
18.8
|
1.0
|
CG
|
D:PHE599
|
4.6
|
21.5
|
1.0
|
CZ
|
D:PHE599
|
4.9
|
20.8
|
1.0
|
CE1
|
D:PHE538
|
4.9
|
18.7
|
1.0
|
C
|
D:GLY537
|
4.9
|
19.3
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 6boj
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Chlorine Binding Sites List in 6boj
Chlorine binding site 8 out
of 8 in the Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl705
b:31.9
occ:1.00
|
N
|
D:ARG274
|
3.3
|
19.0
|
1.0
|
N
|
D:PHE273
|
3.4
|
18.1
|
1.0
|
C
|
D:HIS271
|
3.4
|
20.7
|
1.0
|
CA
|
D:HIS271
|
3.5
|
22.1
|
1.0
|
CB
|
D:HIS271
|
3.5
|
26.1
|
1.0
|
CB
|
D:PHE273
|
3.6
|
18.0
|
1.0
|
N
|
D:VAL272
|
3.8
|
19.4
|
1.0
|
O
|
D:HIS271
|
3.8
|
20.1
|
1.0
|
CA
|
D:PHE273
|
3.8
|
17.6
|
1.0
|
CD2
|
D:LEU494
|
3.9
|
21.5
|
1.0
|
C
|
D:PHE273
|
4.0
|
20.3
|
1.0
|
CB
|
D:ARG274
|
4.0
|
20.2
|
1.0
|
CD2
|
D:PHE273
|
4.1
|
18.7
|
1.0
|
CG
|
D:HIS271
|
4.2
|
28.8
|
1.0
|
CD2
|
D:HIS271
|
4.2
|
33.4
|
1.0
|
CA
|
D:ARG274
|
4.3
|
20.8
|
1.0
|
CG
|
D:PHE273
|
4.3
|
18.1
|
1.0
|
C
|
D:VAL272
|
4.4
|
18.6
|
1.0
|
O
|
D:HOH1023
|
4.7
|
45.6
|
1.0
|
CA
|
D:VAL272
|
4.7
|
18.2
|
1.0
|
NE2
|
D:GLN497
|
4.7
|
20.5
|
1.0
|
N
|
D:HIS271
|
4.9
|
21.9
|
1.0
|
O
|
D:HOH895
|
4.9
|
40.9
|
1.0
|
|
Reference:
C.Zhang,
Y.Xu,
A.Chowdhary,
D.Fox 3Rd.,
M.E.Gurney,
H.T.Zhang,
B.D.Auerbach,
R.J.Salvi,
M.Yang,
G.Li,
J.M.O'donnell.
Memory Enhancing Effects of BPN14770, An Allosteric Inhibitor of Phosphodiesterase-4D, in Wild-Type and Humanized Mice. Neuropsychopharmacology V. 43 2299 2018.
ISSN: ISSN 1740-634X
PubMed: 30131563
DOI: 10.1038/S41386-018-0178-6
Page generated: Fri Jul 26 22:57:36 2024
|