Bromine in PDB 6tvn: Crystal Structure of 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase
Enzymatic activity of Crystal Structure of 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase
All present enzymatic activity of Crystal Structure of 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase:
2.7.10.2;
Protein crystallography data
The structure of Crystal Structure of 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase, PDB code: 6tvn
was solved by
P.Brear,
J.Wagstaff,
M.Hyvonen,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
66.45 /
2.31
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
67.775,
65.400,
79.752,
90.00,
101.34,
90.00
|
R / Rfree (%)
|
22.5 /
25.7
|
Other elements in 6tvn:
The structure of Crystal Structure of 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase also contains other interesting chemical elements:
Bromine Binding Sites:
The binding sites of Bromine atom in the Crystal Structure of 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase
(pdb code 6tvn). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the
Crystal Structure of 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase, PDB code: 6tvn:
Jump to Bromine binding site number:
1;
2;
3;
4;
Bromine binding site 1 out
of 4 in 6tvn
Go back to
Bromine Binding Sites List in 6tvn
Bromine binding site 1 out
of 4 in the Crystal Structure of 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase
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 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br201
b:46.7
occ:1.00
|
BR
|
A:NYQ201
|
0.0
|
46.7
|
1.0
|
C
|
A:NYQ201
|
1.9
|
49.2
|
1.0
|
C1
|
A:NYQ201
|
2.8
|
47.5
|
1.0
|
C7
|
A:NYQ201
|
2.8
|
52.2
|
1.0
|
O
|
A:LEU37
|
3.6
|
31.1
|
1.0
|
CD1
|
A:TYR39
|
3.7
|
36.7
|
1.0
|
CG1
|
A:ILE56
|
3.8
|
45.1
|
1.0
|
CD1
|
A:ILE56
|
3.9
|
44.7
|
1.0
|
CE2
|
A:PHE30
|
4.1
|
33.3
|
1.0
|
CD2
|
A:LEU111
|
4.1
|
40.4
|
1.0
|
C2
|
A:NYQ201
|
4.1
|
49.9
|
1.0
|
C6
|
A:NYQ201
|
4.1
|
53.1
|
1.0
|
N
|
A:ILE56
|
4.2
|
42.5
|
1.0
|
CA
|
A:SER55
|
4.2
|
37.5
|
1.0
|
C
|
A:LEU37
|
4.2
|
33.0
|
1.0
|
CG
|
A:LEU37
|
4.2
|
38.6
|
1.0
|
C
|
A:SER55
|
4.3
|
44.5
|
1.0
|
CB
|
A:TYR39
|
4.4
|
31.2
|
1.0
|
CG
|
A:TYR39
|
4.4
|
34.8
|
1.0
|
CE1
|
A:TYR39
|
4.4
|
38.2
|
1.0
|
C
|
A:SER38
|
4.5
|
31.2
|
1.0
|
N
|
A:SER55
|
4.5
|
36.7
|
1.0
|
CA
|
A:SER38
|
4.5
|
28.5
|
1.0
|
N
|
A:TYR39
|
4.5
|
27.8
|
1.0
|
O
|
A:GLY54
|
4.6
|
39.5
|
1.0
|
CB
|
A:ILE56
|
4.6
|
45.4
|
1.0
|
CD2
|
A:LEU37
|
4.6
|
38.0
|
1.0
|
CD2
|
A:PHE30
|
4.6
|
29.6
|
1.0
|
C3
|
A:NYQ201
|
4.6
|
52.2
|
1.0
|
C
|
A:GLY54
|
4.7
|
39.9
|
1.0
|
N
|
A:SER38
|
4.7
|
28.4
|
1.0
|
CB
|
A:LEU37
|
4.8
|
34.7
|
1.0
|
O
|
A:SER38
|
4.9
|
30.8
|
1.0
|
O
|
A:SER55
|
4.9
|
44.6
|
1.0
|
CZ
|
A:PHE30
|
5.0
|
31.2
|
1.0
|
|
Bromine binding site 2 out
of 4 in 6tvn
Go back to
Bromine Binding Sites List in 6tvn
Bromine binding site 2 out
of 4 in the Crystal Structure of 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase
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 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br201
b:60.9
occ:1.00
|
BR
|
B:NYQ201
|
0.0
|
60.9
|
1.0
|
C
|
B:NYQ201
|
1.9
|
63.2
|
1.0
|
C1
|
B:NYQ201
|
2.8
|
65.1
|
1.0
|
C7
|
B:NYQ201
|
2.9
|
63.1
|
1.0
|
CD1
|
B:TYR39
|
3.6
|
36.4
|
1.0
|
O
|
B:LEU37
|
3.7
|
32.6
|
1.0
|
CG1
|
B:ILE56
|
3.9
|
50.6
|
1.0
|
CD1
|
B:ILE56
|
3.9
|
52.7
|
1.0
|
CD2
|
B:LEU111
|
4.1
|
45.9
|
1.0
|
C2
|
B:NYQ201
|
4.1
|
67.1
|
1.0
|
C6
|
B:NYQ201
|
4.2
|
63.7
|
1.0
|
CG
|
B:LEU37
|
4.2
|
31.7
|
1.0
|
CA
|
B:SER55
|
4.3
|
45.9
|
1.0
|
C
|
B:LEU37
|
4.3
|
34.0
|
1.0
|
CE2
|
B:PHE30
|
4.3
|
31.4
|
1.0
|
CG
|
B:TYR39
|
4.3
|
34.0
|
1.0
|
CB
|
B:TYR39
|
4.3
|
32.3
|
1.0
|
N
|
B:ILE56
|
4.3
|
48.4
|
1.0
|
CE1
|
B:TYR39
|
4.3
|
38.0
|
1.0
|
C
|
B:SER55
|
4.4
|
50.6
|
1.0
|
N
|
B:TYR39
|
4.4
|
31.2
|
1.0
|
O
|
B:GLY54
|
4.4
|
46.0
|
1.0
|
CA
|
B:SER38
|
4.4
|
33.0
|
1.0
|
N
|
B:SER55
|
4.4
|
45.4
|
1.0
|
CD2
|
B:LEU37
|
4.5
|
34.5
|
1.0
|
C
|
B:SER38
|
4.5
|
35.3
|
1.0
|
C
|
B:GLY54
|
4.5
|
46.8
|
1.0
|
N
|
B:SER38
|
4.6
|
32.5
|
1.0
|
C3
|
B:NYQ201
|
4.6
|
66.0
|
1.0
|
CB
|
B:ILE56
|
4.7
|
51.1
|
1.0
|
CD2
|
B:PHE30
|
4.8
|
27.1
|
1.0
|
CB
|
B:LEU37
|
4.8
|
29.2
|
1.0
|
O
|
B:SER55
|
5.0
|
49.4
|
1.0
|
|
Bromine binding site 3 out
of 4 in 6tvn
Go back to
Bromine Binding Sites List in 6tvn
Bromine binding site 3 out
of 4 in the Crystal Structure of 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 3 of Crystal Structure of 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Br201
b:73.7
occ:1.00
|
BR
|
C:NYQ201
|
0.0
|
73.7
|
1.0
|
C
|
C:NYQ201
|
1.9
|
75.2
|
1.0
|
C1
|
C:NYQ201
|
2.8
|
74.6
|
1.0
|
C7
|
C:NYQ201
|
2.8
|
75.2
|
1.0
|
O
|
C:LEU37
|
3.6
|
40.5
|
1.0
|
CD1
|
C:TYR39
|
3.6
|
46.8
|
1.0
|
CG1
|
C:ILE56
|
3.8
|
52.2
|
1.0
|
CD1
|
C:ILE56
|
3.9
|
57.6
|
1.0
|
C2
|
C:NYQ201
|
4.1
|
74.0
|
1.0
|
C6
|
C:NYQ201
|
4.1
|
74.4
|
1.0
|
CG
|
C:LEU37
|
4.2
|
43.9
|
1.0
|
CD2
|
C:LEU111
|
4.2
|
44.9
|
1.0
|
N
|
C:ILE56
|
4.2
|
49.9
|
1.0
|
C
|
C:LEU37
|
4.2
|
43.6
|
1.0
|
CE2
|
C:PHE30
|
4.2
|
37.6
|
1.0
|
CA
|
C:SER55
|
4.2
|
49.9
|
1.0
|
C
|
C:SER55
|
4.3
|
54.4
|
1.0
|
CE1
|
C:TYR39
|
4.3
|
47.3
|
1.0
|
N
|
C:TYR39
|
4.4
|
38.3
|
1.0
|
CA
|
C:SER38
|
4.4
|
40.5
|
1.0
|
CG
|
C:TYR39
|
4.4
|
45.4
|
1.0
|
N
|
C:SER55
|
4.4
|
49.9
|
1.0
|
CB
|
C:TYR39
|
4.5
|
40.4
|
1.0
|
CD2
|
C:LEU37
|
4.5
|
45.1
|
1.0
|
C
|
C:SER38
|
4.5
|
42.3
|
1.0
|
CB
|
C:ILE56
|
4.6
|
50.7
|
1.0
|
N
|
C:SER38
|
4.6
|
40.9
|
1.0
|
C
|
C:GLY54
|
4.6
|
52.4
|
1.0
|
O
|
C:GLY54
|
4.6
|
49.2
|
1.0
|
C3
|
C:NYQ201
|
4.6
|
74.0
|
1.0
|
CD2
|
C:PHE30
|
4.7
|
34.6
|
1.0
|
CB
|
C:LEU37
|
4.7
|
41.2
|
1.0
|
O
|
C:SER55
|
4.9
|
56.0
|
1.0
|
CA
|
C:ILE56
|
5.0
|
48.4
|
1.0
|
|
Bromine binding site 4 out
of 4 in 6tvn
Go back to
Bromine Binding Sites List in 6tvn
Bromine binding site 4 out
of 4 in the Crystal Structure of 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 4 of Crystal Structure of 5-Bromoindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Br201
b:91.4
occ:1.00
|
BR
|
D:NYQ201
|
0.0
|
91.4
|
1.0
|
C
|
D:NYQ201
|
1.9
|
92.3
|
1.0
|
C1
|
D:NYQ201
|
2.8
|
93.8
|
1.0
|
C7
|
D:NYQ201
|
2.9
|
91.5
|
1.0
|
CD1
|
D:TYR39
|
3.6
|
56.1
|
1.0
|
CG1
|
D:ILE56
|
3.7
|
58.2
|
1.0
|
CD1
|
D:ILE56
|
3.8
|
64.3
|
1.0
|
O
|
D:LEU37
|
3.8
|
51.5
|
1.0
|
CD2
|
D:LEU111
|
3.9
|
45.7
|
1.0
|
C2
|
D:NYQ201
|
4.1
|
93.5
|
1.0
|
C6
|
D:NYQ201
|
4.1
|
91.8
|
1.0
|
CE1
|
D:TYR39
|
4.2
|
58.1
|
1.0
|
N
|
D:ILE56
|
4.3
|
54.3
|
1.0
|
CA
|
D:SER55
|
4.3
|
51.8
|
1.0
|
C
|
D:SER55
|
4.3
|
56.7
|
1.0
|
CG
|
D:TYR39
|
4.4
|
53.3
|
1.0
|
CE2
|
D:PHE30
|
4.4
|
49.7
|
1.0
|
CG
|
D:LEU37
|
4.4
|
50.8
|
1.0
|
C
|
D:LEU37
|
4.5
|
51.4
|
1.0
|
N
|
D:SER55
|
4.5
|
50.8
|
1.0
|
CB
|
D:TYR39
|
4.5
|
48.0
|
1.0
|
O
|
D:GLY54
|
4.5
|
51.1
|
1.0
|
CB
|
D:ILE56
|
4.6
|
58.2
|
1.0
|
N
|
D:TYR39
|
4.6
|
44.5
|
1.0
|
CD2
|
D:LEU37
|
4.6
|
53.9
|
1.0
|
C
|
D:GLY54
|
4.6
|
52.7
|
1.0
|
C3
|
D:NYQ201
|
4.6
|
92.8
|
1.0
|
CA
|
D:SER38
|
4.7
|
45.3
|
1.0
|
C
|
D:SER38
|
4.8
|
48.0
|
1.0
|
O
|
D:SER55
|
4.9
|
56.9
|
1.0
|
N
|
D:SER38
|
4.9
|
46.2
|
1.0
|
CB
|
D:LEU37
|
5.0
|
48.0
|
1.0
|
|
Reference:
P.Brear,
G.Fischer,
M.May,
T.Pantelejevs,
R.Mathieu,
M.Rossmann,
J.Wagstaff,
B.Blaszczyk,
M.Hyvonen.
Crystal Structure of 1-Methylindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C To Be Published.
Page generated: Thu Jul 11 02:54:32 2024
|