Fluorine in PDB 6w8i: Ternary Complex Structure - Btk Ciap Compound 15
Enzymatic activity of Ternary Complex Structure - Btk Ciap Compound 15
All present enzymatic activity of Ternary Complex Structure - Btk Ciap Compound 15:
2.3.2.27;
2.7.10.2;
Protein crystallography data
The structure of Ternary Complex Structure - Btk Ciap Compound 15, PDB code: 6w8i
was solved by
M.F.Calabrese,
J.S.Schiemer,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
49.74 /
3.80
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
69.250,
109.490,
188.740,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
21.1 /
25.1
|
Other elements in 6w8i:
The structure of Ternary Complex Structure - Btk Ciap Compound 15 also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Ternary Complex Structure - Btk Ciap Compound 15
(pdb code 6w8i). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Ternary Complex Structure - Btk Ciap Compound 15, PDB code: 6w8i:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 6w8i
Go back to
Fluorine Binding Sites List in 6w8i
Fluorine binding site 1 out
of 6 in the Ternary Complex Structure - Btk Ciap Compound 15
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Ternary Complex Structure - Btk Ciap Compound 15 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F701
b:59.3
occ:1.00
|
F74
|
C:TKY701
|
0.0
|
59.3
|
1.0
|
C73
|
C:TKY701
|
1.4
|
57.3
|
1.0
|
C72
|
C:TKY701
|
2.3
|
55.8
|
1.0
|
C68
|
C:TKY701
|
2.3
|
56.8
|
1.0
|
O67
|
C:TKY701
|
2.7
|
56.8
|
1.0
|
CG2
|
C:ILE472
|
3.4
|
58.3
|
1.0
|
CD
|
C:LYS430
|
3.5
|
54.9
|
1.0
|
C71
|
C:TKY701
|
3.6
|
55.7
|
1.0
|
C69
|
C:TKY701
|
3.6
|
56.6
|
1.0
|
C64
|
C:TKY701
|
3.6
|
56.8
|
1.0
|
CD2
|
C:LEU542
|
3.7
|
52.2
|
1.0
|
CB
|
C:ILE472
|
3.7
|
58.4
|
1.0
|
CG1
|
C:ILE472
|
3.8
|
59.4
|
1.0
|
OD1
|
C:ASP539
|
3.9
|
67.7
|
1.0
|
C70
|
C:TKY701
|
4.1
|
57.3
|
1.0
|
C63
|
C:TKY701
|
4.2
|
57.3
|
1.0
|
CE
|
C:LYS430
|
4.3
|
54.9
|
1.0
|
CD1
|
C:ILE432
|
4.3
|
68.8
|
1.0
|
CD1
|
C:LEU542
|
4.3
|
51.3
|
1.0
|
CG
|
C:LYS430
|
4.6
|
53.6
|
1.0
|
CB
|
C:LYS430
|
4.6
|
48.5
|
1.0
|
C65
|
C:TKY701
|
4.6
|
55.8
|
1.0
|
CG
|
C:LEU542
|
4.6
|
50.5
|
1.0
|
F75
|
C:TKY701
|
4.7
|
53.9
|
1.0
|
CD1
|
C:ILE472
|
4.8
|
68.8
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 6w8i
Go back to
Fluorine Binding Sites List in 6w8i
Fluorine binding site 2 out
of 6 in the Ternary Complex Structure - Btk Ciap Compound 15
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Ternary Complex Structure - Btk Ciap Compound 15 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F701
b:53.9
occ:1.00
|
F75
|
C:TKY701
|
0.0
|
53.9
|
1.0
|
C71
|
C:TKY701
|
1.4
|
55.7
|
1.0
|
C72
|
C:TKY701
|
2.3
|
55.8
|
1.0
|
C70
|
C:TKY701
|
2.3
|
57.3
|
1.0
|
N
|
C:PHE540
|
3.1
|
40.0
|
1.0
|
O
|
C:PHE540
|
3.3
|
43.0
|
1.0
|
CG
|
C:PHE540
|
3.4
|
43.1
|
1.0
|
CD1
|
C:PHE540
|
3.5
|
45.2
|
1.0
|
CD2
|
C:PHE540
|
3.5
|
45.0
|
1.0
|
C
|
C:ASP539
|
3.5
|
44.7
|
1.0
|
SD
|
C:MET449
|
3.6
|
58.8
|
1.0
|
C73
|
C:TKY701
|
3.6
|
57.3
|
1.0
|
CA
|
C:ASP539
|
3.6
|
41.4
|
1.0
|
C69
|
C:TKY701
|
3.6
|
56.6
|
1.0
|
CE2
|
C:PHE540
|
3.6
|
47.4
|
1.0
|
CE1
|
C:PHE540
|
3.6
|
45.5
|
1.0
|
CZ
|
C:PHE540
|
3.7
|
44.8
|
1.0
|
N
|
C:ASP539
|
3.7
|
41.1
|
1.0
|
CA
|
C:PHE540
|
3.8
|
39.6
|
1.0
|
C
|
C:PHE540
|
3.9
|
43.4
|
1.0
|
C68
|
C:TKY701
|
4.1
|
56.8
|
1.0
|
CB
|
C:PHE540
|
4.2
|
41.4
|
1.0
|
CD1
|
C:LEU460
|
4.3
|
49.4
|
1.0
|
O
|
C:ASP539
|
4.5
|
44.9
|
1.0
|
C
|
C:SER538
|
4.6
|
43.2
|
1.0
|
F74
|
C:TKY701
|
4.7
|
59.3
|
1.0
|
CG
|
C:MET449
|
4.7
|
56.2
|
1.0
|
CB
|
C:LEU542
|
4.9
|
46.0
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 6w8i
Go back to
Fluorine Binding Sites List in 6w8i
Fluorine binding site 3 out
of 6 in the Ternary Complex Structure - Btk Ciap Compound 15
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Ternary Complex Structure - Btk Ciap Compound 15 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F502
b:76.9
occ:1.00
|
F74
|
D:TKY502
|
0.0
|
76.9
|
1.0
|
C73
|
D:TKY502
|
1.4
|
73.9
|
1.0
|
C72
|
D:TKY502
|
2.3
|
75.9
|
1.0
|
C68
|
D:TKY502
|
2.3
|
66.7
|
1.0
|
O67
|
D:TKY502
|
2.7
|
60.6
|
1.0
|
CD
|
A:LYS430
|
3.3
|
59.2
|
1.0
|
C71
|
D:TKY502
|
3.6
|
75.0
|
1.0
|
C64
|
D:TKY502
|
3.6
|
54.4
|
1.0
|
C69
|
D:TKY502
|
3.6
|
67.9
|
1.0
|
CG2
|
A:ILE472
|
3.8
|
40.4
|
1.0
|
CE
|
A:LYS430
|
3.9
|
62.9
|
1.0
|
CG
|
A:LYS430
|
4.0
|
53.3
|
1.0
|
C70
|
D:TKY502
|
4.1
|
71.8
|
1.0
|
C63
|
D:TKY502
|
4.1
|
49.2
|
1.0
|
CB
|
A:LYS430
|
4.2
|
50.9
|
1.0
|
CB
|
A:ILE472
|
4.3
|
40.4
|
1.0
|
C65
|
D:TKY502
|
4.5
|
52.1
|
1.0
|
CG1
|
A:ILE472
|
4.5
|
40.8
|
1.0
|
CD2
|
A:LEU542
|
4.6
|
81.8
|
1.0
|
OD1
|
A:ASP539
|
4.7
|
69.6
|
1.0
|
F75
|
D:TKY502
|
4.7
|
74.7
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 6w8i
Go back to
Fluorine Binding Sites List in 6w8i
Fluorine binding site 4 out
of 6 in the Ternary Complex Structure - Btk Ciap Compound 15
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Ternary Complex Structure - Btk Ciap Compound 15 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F502
b:74.7
occ:1.00
|
F75
|
D:TKY502
|
0.0
|
74.7
|
1.0
|
C71
|
D:TKY502
|
1.4
|
75.0
|
1.0
|
C72
|
D:TKY502
|
2.3
|
75.9
|
1.0
|
C70
|
D:TKY502
|
2.3
|
71.8
|
1.0
|
CD1
|
A:LEU542
|
3.3
|
82.2
|
1.0
|
N
|
A:PHE540
|
3.4
|
66.8
|
1.0
|
CA
|
A:ASP539
|
3.4
|
62.7
|
1.0
|
N
|
A:ASP539
|
3.4
|
61.5
|
1.0
|
C73
|
D:TKY502
|
3.6
|
73.9
|
1.0
|
C69
|
D:TKY502
|
3.6
|
67.9
|
1.0
|
O
|
A:PHE540
|
3.7
|
72.7
|
1.0
|
CD1
|
A:PHE540
|
3.7
|
73.7
|
1.0
|
C
|
A:ASP539
|
3.7
|
69.5
|
1.0
|
CE1
|
A:PHE540
|
3.8
|
74.7
|
1.0
|
C68
|
D:TKY502
|
4.1
|
66.7
|
1.0
|
CG
|
A:PHE540
|
4.2
|
70.0
|
1.0
|
CD2
|
A:LEU542
|
4.3
|
81.8
|
1.0
|
CZ
|
A:PHE540
|
4.3
|
73.9
|
1.0
|
CA
|
A:PHE540
|
4.4
|
66.9
|
1.0
|
CG
|
A:LEU542
|
4.4
|
81.8
|
1.0
|
C
|
A:PHE540
|
4.4
|
73.4
|
1.0
|
C
|
A:SER538
|
4.5
|
61.1
|
1.0
|
CD2
|
A:PHE540
|
4.7
|
72.2
|
1.0
|
F74
|
D:TKY502
|
4.7
|
76.9
|
1.0
|
CE2
|
A:PHE540
|
4.7
|
75.6
|
1.0
|
O
|
A:ASP539
|
4.7
|
70.0
|
1.0
|
CB
|
A:ASP539
|
4.8
|
64.5
|
1.0
|
CB
|
A:PHE540
|
4.9
|
68.3
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 6w8i
Go back to
Fluorine Binding Sites List in 6w8i
Fluorine binding site 5 out
of 6 in the Ternary Complex Structure - Btk Ciap Compound 15
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Ternary Complex Structure - Btk Ciap Compound 15 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F502
b:54.3
occ:1.00
|
F74
|
E:TKY502
|
0.0
|
54.3
|
1.0
|
C73
|
E:TKY502
|
1.4
|
48.9
|
1.0
|
C72
|
E:TKY502
|
2.3
|
47.4
|
1.0
|
C68
|
E:TKY502
|
2.3
|
44.8
|
1.0
|
O67
|
E:TKY502
|
2.7
|
42.8
|
1.0
|
CD
|
B:LYS430
|
3.3
|
46.9
|
1.0
|
NZ
|
B:LYS430
|
3.4
|
37.7
|
1.0
|
C64
|
E:TKY502
|
3.5
|
40.6
|
1.0
|
C71
|
E:TKY502
|
3.6
|
46.8
|
1.0
|
C69
|
E:TKY502
|
3.6
|
45.0
|
1.0
|
CE
|
B:LYS430
|
3.8
|
40.8
|
1.0
|
C63
|
E:TKY502
|
4.0
|
42.2
|
1.0
|
CG2
|
B:ILE472
|
4.1
|
43.3
|
1.0
|
C70
|
E:TKY502
|
4.1
|
46.7
|
1.0
|
OD2
|
B:ASP539
|
4.1
|
52.2
|
1.0
|
CG
|
B:LEU542
|
4.4
|
33.8
|
1.0
|
CD1
|
B:LEU542
|
4.5
|
33.8
|
1.0
|
CG
|
B:ASP539
|
4.5
|
51.5
|
1.0
|
C65
|
E:TKY502
|
4.5
|
38.6
|
1.0
|
CG
|
B:LYS430
|
4.5
|
45.6
|
1.0
|
CB
|
B:ILE472
|
4.6
|
43.6
|
1.0
|
CG1
|
B:ILE472
|
4.6
|
45.2
|
1.0
|
OD1
|
B:ASP539
|
4.7
|
57.9
|
1.0
|
F75
|
E:TKY502
|
4.7
|
45.9
|
1.0
|
CB
|
B:LYS430
|
4.8
|
42.7
|
1.0
|
CB
|
B:LEU542
|
4.9
|
33.9
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 6w8i
Go back to
Fluorine Binding Sites List in 6w8i
Fluorine binding site 6 out
of 6 in the Ternary Complex Structure - Btk Ciap Compound 15
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Ternary Complex Structure - Btk Ciap Compound 15 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F502
b:45.9
occ:1.00
|
F75
|
E:TKY502
|
0.0
|
45.9
|
1.0
|
C71
|
E:TKY502
|
1.4
|
46.8
|
1.0
|
C72
|
E:TKY502
|
2.3
|
47.4
|
1.0
|
C70
|
E:TKY502
|
2.4
|
46.7
|
1.0
|
O
|
B:PHE540
|
3.0
|
19.2
|
1.0
|
N
|
B:PHE540
|
3.3
|
35.2
|
1.0
|
CA
|
B:ASP539
|
3.5
|
37.3
|
1.0
|
C73
|
E:TKY502
|
3.6
|
48.9
|
1.0
|
C
|
B:ASP539
|
3.6
|
40.9
|
1.0
|
SD
|
B:MET449
|
3.6
|
50.0
|
1.0
|
C69
|
E:TKY502
|
3.6
|
45.0
|
1.0
|
N
|
B:ASP539
|
3.7
|
36.8
|
1.0
|
CD2
|
B:PHE540
|
3.8
|
47.6
|
1.0
|
C
|
B:PHE540
|
3.8
|
40.4
|
1.0
|
CE2
|
B:PHE540
|
3.9
|
47.9
|
1.0
|
CG
|
B:PHE540
|
3.9
|
44.9
|
1.0
|
CB
|
B:LEU542
|
4.1
|
33.9
|
1.0
|
CA
|
B:PHE540
|
4.1
|
40.1
|
1.0
|
CZ
|
B:PHE540
|
4.1
|
47.2
|
1.0
|
C68
|
E:TKY502
|
4.1
|
44.8
|
1.0
|
CD1
|
B:PHE540
|
4.1
|
47.6
|
1.0
|
CE1
|
B:PHE540
|
4.2
|
49.7
|
1.0
|
CG
|
B:MET449
|
4.2
|
44.8
|
1.0
|
O
|
B:ASP539
|
4.4
|
40.7
|
1.0
|
N
|
B:LEU542
|
4.6
|
33.3
|
1.0
|
CB
|
B:PHE540
|
4.6
|
42.1
|
1.0
|
CD1
|
B:LEU460
|
4.6
|
49.3
|
1.0
|
CG
|
B:LEU542
|
4.6
|
33.8
|
1.0
|
F74
|
E:TKY502
|
4.7
|
54.3
|
1.0
|
C
|
B:SER538
|
4.7
|
39.3
|
1.0
|
CE
|
B:MET449
|
4.9
|
46.9
|
1.0
|
CB
|
B:ASP539
|
4.9
|
39.1
|
1.0
|
CA
|
B:LEU542
|
5.0
|
33.8
|
1.0
|
|
Reference:
M.F.Calabrese,
J.S.Schiemer,
R.Horst,
Y.Meng,
J.Montgomery,
Y.Xu,
X.Feng,
K.Borzilleri,
D.P.Uccello,
C.Leverett,
S.Brown,
Y.Che,
M.F.Brown,
M.M.Hayward,
A.M.Gilbert,
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ISSN: ESSN 1552-4469
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