Bromine in PDB 7bar: Crystal Structure of the Camp-Dependent Protein Kinase A with A Chiral Ligand (S- and E-Configuration, Soaked)
Enzymatic activity of Crystal Structure of the Camp-Dependent Protein Kinase A with A Chiral Ligand (S- and E-Configuration, Soaked)
All present enzymatic activity of Crystal Structure of the Camp-Dependent Protein Kinase A with A Chiral Ligand (S- and E-Configuration, Soaked):
2.7.11.11;
Protein crystallography data
The structure of Crystal Structure of the Camp-Dependent Protein Kinase A with A Chiral Ligand (S- and E-Configuration, Soaked), PDB code: 7bar
was solved by
M.Oebbeke,
A.Heine,
G.Klebe,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
25.22 /
1.37
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
51.781,
71.775,
97.325,
90,
90,
90
|
R / Rfree (%)
|
15.2 /
17.9
|
Other elements in 7bar:
The structure of Crystal Structure of the Camp-Dependent Protein Kinase A with A Chiral Ligand (S- and E-Configuration, Soaked) also contains other interesting chemical elements:
Bromine Binding Sites:
The binding sites of Bromine atom in the Crystal Structure of the Camp-Dependent Protein Kinase A with A Chiral Ligand (S- and E-Configuration, Soaked)
(pdb code 7bar). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the
Crystal Structure of the Camp-Dependent Protein Kinase A with A Chiral Ligand (S- and E-Configuration, Soaked), PDB code: 7bar:
Jump to Bromine binding site number:
1;
2;
Bromine binding site 1 out
of 2 in 7bar
Go back to
Bromine Binding Sites List in 7bar
Bromine binding site 1 out
of 2 in the Crystal Structure of the Camp-Dependent Protein Kinase A with A Chiral Ligand (S- and E-Configuration, Soaked)
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 1 of Crystal Structure of the Camp-Dependent Protein Kinase A with A Chiral Ligand (S- and E-Configuration, Soaked) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br401
b:23.6
occ:0.41
|
BR
|
A:T82401
|
0.0
|
23.6
|
0.4
|
BR
|
A:T82401
|
0.2
|
15.8
|
0.6
|
C14
|
A:T82401
|
1.8
|
14.7
|
0.6
|
C14
|
A:T82401
|
1.9
|
18.3
|
0.4
|
C16
|
A:T82401
|
2.7
|
15.8
|
0.6
|
C12
|
A:T82401
|
2.8
|
13.5
|
0.6
|
C16
|
A:T82401
|
2.8
|
16.6
|
0.4
|
C12
|
A:T82401
|
2.8
|
16.1
|
0.4
|
HZ
|
A:PHE327
|
2.9
|
21.9
|
1.0
|
O13
|
A:T82401
|
3.0
|
15.6
|
0.4
|
O13
|
A:T82401
|
3.0
|
13.3
|
0.6
|
HD1
|
A:TYR122
|
3.1
|
17.7
|
1.0
|
HD13
|
A:LEU49
|
3.1
|
24.0
|
1.0
|
HE1
|
A:TYR122
|
3.2
|
17.0
|
1.0
|
H
|
A:VAL123
|
3.3
|
15.2
|
1.0
|
CZ
|
A:PHE327
|
3.4
|
18.3
|
1.0
|
HE1
|
A:PHE327
|
3.4
|
22.0
|
1.0
|
HD13
|
A:LEU173
|
3.5
|
24.4
|
1.0
|
HB2
|
A:ALA70
|
3.6
|
15.6
|
1.0
|
CE1
|
A:PHE327
|
3.6
|
18.3
|
1.0
|
CD1
|
A:TYR122
|
3.7
|
14.7
|
1.0
|
CE1
|
A:TYR122
|
3.7
|
14.1
|
1.0
|
HD21
|
A:LEU173
|
3.9
|
26.9
|
1.0
|
HD22
|
A:LEU173
|
3.9
|
26.9
|
1.0
|
HD11
|
A:LEU173
|
3.9
|
24.4
|
1.0
|
O
|
A:VAL123
|
3.9
|
14.1
|
1.0
|
CD1
|
A:LEU49
|
4.0
|
20.0
|
1.0
|
C09
|
A:T82401
|
4.0
|
17.2
|
0.6
|
C11
|
A:T82401
|
4.1
|
14.0
|
0.6
|
C09
|
A:T82401
|
4.1
|
15.9
|
0.4
|
C11
|
A:T82401
|
4.1
|
14.8
|
0.4
|
CD1
|
A:LEU173
|
4.2
|
20.4
|
1.0
|
N
|
A:VAL123
|
4.2
|
12.6
|
1.0
|
HA
|
A:TYR122
|
4.2
|
16.9
|
1.0
|
HD12
|
A:LEU49
|
4.2
|
24.0
|
1.0
|
HB
|
A:VAL123
|
4.2
|
18.0
|
1.0
|
HB1
|
A:ALA70
|
4.2
|
15.6
|
1.0
|
CE2
|
A:PHE327
|
4.3
|
17.2
|
1.0
|
CB
|
A:ALA70
|
4.3
|
13.0
|
1.0
|
CD2
|
A:LEU173
|
4.3
|
22.4
|
1.0
|
HD11
|
A:LEU49
|
4.3
|
24.0
|
1.0
|
O
|
A:HOH642
|
4.5
|
23.6
|
1.0
|
HE2
|
A:PHE327
|
4.5
|
20.7
|
1.0
|
C10
|
A:T82401
|
4.6
|
16.6
|
0.6
|
HB3
|
A:ALA70
|
4.6
|
15.6
|
1.0
|
C10
|
A:T82401
|
4.6
|
16.4
|
0.4
|
HB3
|
A:LEU49
|
4.7
|
20.4
|
1.0
|
C
|
A:VAL123
|
4.7
|
14.5
|
1.0
|
CD1
|
A:PHE327
|
4.7
|
17.6
|
1.0
|
CA
|
A:VAL123
|
4.8
|
13.7
|
1.0
|
O
|
A:HOH509
|
4.9
|
26.3
|
1.0
|
CG
|
A:LEU173
|
4.9
|
18.4
|
1.0
|
HG11
|
A:VAL57
|
4.9
|
18.6
|
1.0
|
CB
|
A:VAL123
|
4.9
|
15.0
|
1.0
|
HD12
|
A:LEU173
|
4.9
|
24.4
|
1.0
|
CG
|
A:TYR122
|
4.9
|
14.2
|
1.0
|
CZ
|
A:TYR122
|
5.0
|
15.3
|
1.0
|
HG23
|
A:VAL123
|
5.0
|
19.4
|
1.0
|
CA
|
A:TYR122
|
5.0
|
14.1
|
1.0
|
|
Bromine binding site 2 out
of 2 in 7bar
Go back to
Bromine Binding Sites List in 7bar
Bromine binding site 2 out
of 2 in the Crystal Structure of the Camp-Dependent Protein Kinase A with A Chiral Ligand (S- and E-Configuration, Soaked)
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 2 of Crystal Structure of the Camp-Dependent Protein Kinase A with A Chiral Ligand (S- and E-Configuration, Soaked) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br401
b:15.8
occ:0.59
|
BR
|
A:T82401
|
0.0
|
15.8
|
0.6
|
BR
|
A:T82401
|
0.2
|
23.6
|
0.4
|
C14
|
A:T82401
|
1.9
|
14.7
|
0.6
|
C14
|
A:T82401
|
2.0
|
18.3
|
0.4
|
HZ
|
A:PHE327
|
2.8
|
21.9
|
1.0
|
C16
|
A:T82401
|
2.8
|
15.8
|
0.6
|
C12
|
A:T82401
|
2.9
|
13.5
|
0.6
|
C12
|
A:T82401
|
2.9
|
16.1
|
0.4
|
C16
|
A:T82401
|
3.0
|
16.6
|
0.4
|
O13
|
A:T82401
|
3.0
|
13.3
|
0.6
|
O13
|
A:T82401
|
3.0
|
15.6
|
0.4
|
HD1
|
A:TYR122
|
3.1
|
17.7
|
1.0
|
HE1
|
A:TYR122
|
3.2
|
17.0
|
1.0
|
H
|
A:VAL123
|
3.2
|
15.2
|
1.0
|
CZ
|
A:PHE327
|
3.3
|
18.3
|
1.0
|
HD13
|
A:LEU49
|
3.3
|
24.0
|
1.0
|
HD13
|
A:LEU173
|
3.4
|
24.4
|
1.0
|
HE1
|
A:PHE327
|
3.4
|
22.0
|
1.0
|
CE1
|
A:PHE327
|
3.6
|
18.3
|
1.0
|
CD1
|
A:TYR122
|
3.7
|
14.7
|
1.0
|
CE1
|
A:TYR122
|
3.7
|
14.1
|
1.0
|
HB2
|
A:ALA70
|
3.7
|
15.6
|
1.0
|
O
|
A:VAL123
|
3.7
|
14.1
|
1.0
|
HD22
|
A:LEU173
|
3.8
|
26.9
|
1.0
|
HD21
|
A:LEU173
|
3.8
|
26.9
|
1.0
|
HD11
|
A:LEU173
|
3.9
|
24.4
|
1.0
|
HB
|
A:VAL123
|
4.0
|
18.0
|
1.0
|
N
|
A:VAL123
|
4.0
|
12.6
|
1.0
|
CD1
|
A:LEU173
|
4.1
|
20.4
|
1.0
|
HA
|
A:TYR122
|
4.1
|
16.9
|
1.0
|
CD1
|
A:LEU49
|
4.1
|
20.0
|
1.0
|
C11
|
A:T82401
|
4.2
|
14.0
|
0.6
|
C09
|
A:T82401
|
4.2
|
17.2
|
0.6
|
CE2
|
A:PHE327
|
4.2
|
17.2
|
1.0
|
C11
|
A:T82401
|
4.2
|
14.8
|
0.4
|
CD2
|
A:LEU173
|
4.2
|
22.4
|
1.0
|
C09
|
A:T82401
|
4.3
|
15.9
|
0.4
|
HD12
|
A:LEU49
|
4.3
|
24.0
|
1.0
|
HB1
|
A:ALA70
|
4.4
|
15.6
|
1.0
|
HE2
|
A:PHE327
|
4.4
|
20.7
|
1.0
|
CB
|
A:ALA70
|
4.4
|
13.0
|
1.0
|
HD11
|
A:LEU49
|
4.4
|
24.0
|
1.0
|
C
|
A:VAL123
|
4.5
|
14.5
|
1.0
|
O
|
A:HOH642
|
4.6
|
23.6
|
1.0
|
CA
|
A:VAL123
|
4.7
|
13.7
|
1.0
|
C10
|
A:T82401
|
4.7
|
16.6
|
0.6
|
CD1
|
A:PHE327
|
4.7
|
17.6
|
1.0
|
HB3
|
A:ALA70
|
4.7
|
15.6
|
1.0
|
CB
|
A:VAL123
|
4.7
|
15.0
|
1.0
|
C10
|
A:T82401
|
4.7
|
16.4
|
0.4
|
CG
|
A:LEU173
|
4.8
|
18.4
|
1.0
|
HB3
|
A:LEU49
|
4.8
|
20.4
|
1.0
|
HD12
|
A:LEU173
|
4.8
|
24.4
|
1.0
|
HG23
|
A:VAL123
|
4.8
|
19.4
|
1.0
|
CG
|
A:TYR122
|
4.9
|
14.2
|
1.0
|
CZ
|
A:TYR122
|
4.9
|
15.3
|
1.0
|
CA
|
A:TYR122
|
4.9
|
14.1
|
1.0
|
O
|
A:HOH509
|
4.9
|
26.3
|
1.0
|
C
|
A:TYR122
|
5.0
|
15.3
|
1.0
|
|
Reference:
M.Oebbeke,
H.Koester,
S.Brass,
H.-D.Gerber,
A.Heine,
G.Klebe.
Crystal Structure of the Camp-Dependent Protein Kinase A with A Chiral Ligand (S- and E-Configuration, Soaked) To Be Published.
Page generated: Thu Jul 11 03:33:29 2024
|