Fluorine in PDB 4y73: Crystal Structure of IRAK4 Kinase Domain with Inhibitor
Enzymatic activity of Crystal Structure of IRAK4 Kinase Domain with Inhibitor
All present enzymatic activity of Crystal Structure of IRAK4 Kinase Domain with Inhibitor:
2.7.11.1;
Protein crystallography data
The structure of Crystal Structure of IRAK4 Kinase Domain with Inhibitor, PDB code: 4y73
was solved by
C.A.Lesburg,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
74.24 /
2.14
|
|
Space group
|
C 1 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
142.860,
138.750,
88.020,
90.00,
124.59,
90.00
|
|
R / Rfree (%)
|
19.5 /
21.8
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of IRAK4 Kinase Domain with Inhibitor
(pdb code 4y73). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of IRAK4 Kinase Domain with Inhibitor, PDB code: 4y73:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 4y73
Go back to
Fluorine Binding Sites List in 4y73
Fluorine binding site 1 out
of 12 in the Crystal Structure of IRAK4 Kinase Domain with Inhibitor
 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 IRAK4 Kinase Domain with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1000
b:48.9
occ:1.00
|
F2
|
A:XPY1000
|
0.0
|
48.9
|
1.0
|
|
C15
|
A:XPY1000
|
1.3
|
48.9
|
1.0
|
|
F1
|
A:XPY1000
|
2.1
|
48.0
|
1.0
|
|
F
|
A:XPY1000
|
2.1
|
50.6
|
1.0
|
|
C14
|
A:XPY1000
|
2.3
|
45.4
|
1.0
|
|
C13
|
A:XPY1000
|
3.2
|
42.5
|
1.0
|
|
N6
|
A:XPY1000
|
3.3
|
43.6
|
1.0
|
|
N5
|
A:XPY1000
|
3.5
|
40.2
|
1.0
|
|
N
|
A:GLY193
|
3.5
|
50.7
|
1.0
|
|
CA
|
A:GLY193
|
3.6
|
50.6
|
1.0
|
|
C
|
A:MET192
|
3.6
|
53.0
|
1.0
|
|
O
|
A:MET192
|
3.7
|
53.0
|
1.0
|
|
C8
|
A:XPY1000
|
3.8
|
38.0
|
1.0
|
|
CB
|
A:MET192
|
3.9
|
49.5
|
1.0
|
|
C4
|
A:XPY1000
|
4.0
|
36.9
|
1.0
|
|
CB
|
A:VAL200
|
4.1
|
53.2
|
1.0
|
|
C6
|
A:XPY1000
|
4.2
|
36.7
|
1.0
|
|
C9
|
A:XPY1000
|
4.3
|
33.9
|
1.0
|
|
N7
|
A:XPY1000
|
4.3
|
45.6
|
1.0
|
|
C
|
A:GLY193
|
4.3
|
55.1
|
1.0
|
|
C17
|
A:XPY1000
|
4.3
|
42.5
|
1.0
|
|
CA
|
A:MET192
|
4.4
|
48.2
|
1.0
|
|
CG1
|
A:VAL200
|
4.4
|
53.0
|
1.0
|
|
C7
|
A:XPY1000
|
4.5
|
40.0
|
1.0
|
|
N
|
A:XPY1000
|
4.6
|
40.4
|
1.0
|
|
CG2
|
A:VAL200
|
4.6
|
53.1
|
1.0
|
|
C5
|
A:XPY1000
|
4.7
|
38.6
|
1.0
|
|
O
|
A:GLY193
|
4.7
|
54.4
|
1.0
|
|
C12
|
A:XPY1000
|
4.8
|
39.8
|
1.0
|
|
O
|
A:HOH1185
|
5.0
|
42.9
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 4y73
Go back to
Fluorine Binding Sites List in 4y73
Fluorine binding site 2 out
of 12 in the Crystal Structure of IRAK4 Kinase Domain with Inhibitor
 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 IRAK4 Kinase Domain with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1000
b:50.6
occ:1.00
|
F
|
A:XPY1000
|
0.0
|
50.6
|
1.0
|
|
C15
|
A:XPY1000
|
1.3
|
48.9
|
1.0
|
|
F1
|
A:XPY1000
|
2.1
|
48.0
|
1.0
|
|
F2
|
A:XPY1000
|
2.1
|
48.9
|
1.0
|
|
C14
|
A:XPY1000
|
2.4
|
45.4
|
1.0
|
|
N6
|
A:XPY1000
|
2.7
|
43.6
|
1.0
|
|
O
|
A:HOH1185
|
3.0
|
42.9
|
1.0
|
|
O
|
A:MET192
|
3.5
|
53.0
|
1.0
|
|
OD2
|
A:ASP272
|
3.6
|
52.3
|
1.0
|
|
O
|
A:HOH1186
|
3.6
|
36.6
|
1.0
|
|
C13
|
A:XPY1000
|
3.7
|
42.5
|
1.0
|
|
C8
|
A:XPY1000
|
4.0
|
38.0
|
1.0
|
|
N7
|
A:XPY1000
|
4.1
|
45.6
|
1.0
|
|
N
|
A:SER269
|
4.1
|
35.9
|
1.0
|
|
C
|
A:MET192
|
4.1
|
53.0
|
1.0
|
|
O
|
A:HOH1151
|
4.1
|
60.0
|
1.0
|
|
CA
|
A:GLY193
|
4.3
|
50.6
|
1.0
|
|
CB
|
A:SER269
|
4.4
|
36.7
|
1.0
|
|
N5
|
A:XPY1000
|
4.4
|
40.2
|
1.0
|
|
N
|
A:GLY193
|
4.4
|
50.7
|
1.0
|
|
CA
|
A:GLY268
|
4.5
|
35.2
|
1.0
|
|
C17
|
A:XPY1000
|
4.5
|
42.5
|
1.0
|
|
OG
|
A:SER269
|
4.6
|
38.3
|
1.0
|
|
CG
|
A:ASP272
|
4.7
|
45.5
|
1.0
|
|
C
|
A:GLY268
|
4.7
|
38.9
|
1.0
|
|
CB
|
A:MET192
|
4.8
|
49.5
|
1.0
|
|
C9
|
A:XPY1000
|
4.8
|
33.9
|
1.0
|
|
C7
|
A:XPY1000
|
4.9
|
40.0
|
1.0
|
|
CA
|
A:SER269
|
4.9
|
35.2
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 4y73
Go back to
Fluorine Binding Sites List in 4y73
Fluorine binding site 3 out
of 12 in the Crystal Structure of IRAK4 Kinase Domain with Inhibitor
 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 IRAK4 Kinase Domain with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1000
b:48.0
occ:1.00
|
F1
|
A:XPY1000
|
0.0
|
48.0
|
1.0
|
|
C15
|
A:XPY1000
|
1.3
|
48.9
|
1.0
|
|
F2
|
A:XPY1000
|
2.1
|
48.9
|
1.0
|
|
F
|
A:XPY1000
|
2.1
|
50.6
|
1.0
|
|
C14
|
A:XPY1000
|
2.3
|
45.4
|
1.0
|
|
C13
|
A:XPY1000
|
3.0
|
42.5
|
1.0
|
|
N5
|
A:XPY1000
|
3.0
|
40.2
|
1.0
|
|
C8
|
A:XPY1000
|
3.2
|
38.0
|
1.0
|
|
C9
|
A:XPY1000
|
3.3
|
33.9
|
1.0
|
|
N6
|
A:XPY1000
|
3.5
|
43.6
|
1.0
|
|
C4
|
A:XPY1000
|
3.8
|
36.9
|
1.0
|
|
CD2
|
A:LEU318
|
3.8
|
42.7
|
1.0
|
|
N
|
A:XPY1000
|
4.0
|
40.4
|
1.0
|
|
N
|
A:SER269
|
4.0
|
35.9
|
1.0
|
|
CB
|
A:SER269
|
4.1
|
36.7
|
1.0
|
|
C17
|
A:XPY1000
|
4.2
|
42.5
|
1.0
|
|
C12
|
A:XPY1000
|
4.3
|
39.8
|
1.0
|
|
C
|
A:GLY268
|
4.3
|
38.9
|
1.0
|
|
N7
|
A:XPY1000
|
4.4
|
45.6
|
1.0
|
|
O
|
A:HOH1186
|
4.4
|
36.6
|
1.0
|
|
CA
|
A:GLY268
|
4.4
|
35.2
|
1.0
|
|
C7
|
A:XPY1000
|
4.4
|
40.0
|
1.0
|
|
O
|
A:HOH1185
|
4.5
|
42.9
|
1.0
|
|
CA
|
A:SER269
|
4.6
|
35.2
|
1.0
|
|
C6
|
A:XPY1000
|
4.7
|
36.7
|
1.0
|
|
C
|
A:XPY1000
|
4.7
|
41.6
|
1.0
|
|
N3
|
A:XPY1000
|
4.7
|
29.3
|
1.0
|
|
N2
|
A:XPY1000
|
4.8
|
36.6
|
1.0
|
|
C3
|
A:XPY1000
|
4.8
|
39.1
|
1.0
|
|
C5
|
A:XPY1000
|
4.9
|
38.6
|
1.0
|
|
C11
|
A:XPY1000
|
4.9
|
41.3
|
1.0
|
|
CD1
|
A:LEU318
|
4.9
|
40.1
|
1.0
|
|
OG
|
A:SER269
|
4.9
|
38.3
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 4y73
Go back to
Fluorine Binding Sites List in 4y73
Fluorine binding site 4 out
of 12 in the Crystal Structure of IRAK4 Kinase Domain with Inhibitor
 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 IRAK4 Kinase Domain with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1000
b:42.6
occ:1.00
|
F2
|
B:XPY1000
|
0.0
|
42.6
|
1.0
|
|
C15
|
B:XPY1000
|
1.3
|
38.3
|
1.0
|
|
F
|
B:XPY1000
|
2.1
|
39.3
|
1.0
|
|
F1
|
B:XPY1000
|
2.1
|
38.7
|
1.0
|
|
C14
|
B:XPY1000
|
2.3
|
33.4
|
1.0
|
|
C13
|
B:XPY1000
|
3.2
|
31.2
|
1.0
|
|
N6
|
B:XPY1000
|
3.3
|
34.7
|
1.0
|
|
N5
|
B:XPY1000
|
3.5
|
33.9
|
1.0
|
|
N
|
B:GLY193
|
3.6
|
45.7
|
1.0
|
|
CA
|
B:GLY193
|
3.6
|
46.7
|
1.0
|
|
C
|
B:MET192
|
3.7
|
47.2
|
1.0
|
|
O
|
B:MET192
|
3.7
|
46.0
|
1.0
|
|
C8
|
B:XPY1000
|
3.9
|
37.1
|
1.0
|
|
CB
|
B:MET192
|
4.0
|
44.5
|
1.0
|
|
C4
|
B:XPY1000
|
4.0
|
35.5
|
1.0
|
|
CB
|
B:VAL200
|
4.1
|
51.1
|
1.0
|
|
C6
|
B:XPY1000
|
4.3
|
38.4
|
1.0
|
|
C9
|
B:XPY1000
|
4.3
|
34.1
|
1.0
|
|
N7
|
B:XPY1000
|
4.3
|
33.3
|
1.0
|
|
C17
|
B:XPY1000
|
4.3
|
31.2
|
1.0
|
|
C
|
B:GLY193
|
4.4
|
53.6
|
1.0
|
|
CA
|
B:MET192
|
4.4
|
43.6
|
1.0
|
|
C7
|
B:XPY1000
|
4.5
|
39.0
|
1.0
|
|
N
|
B:XPY1000
|
4.5
|
31.8
|
1.0
|
|
CG1
|
B:VAL200
|
4.5
|
50.6
|
1.0
|
|
CG2
|
B:VAL200
|
4.5
|
51.4
|
1.0
|
|
O
|
B:HOH1176
|
4.7
|
41.9
|
1.0
|
|
C5
|
B:XPY1000
|
4.7
|
37.4
|
1.0
|
|
O
|
B:GLY193
|
4.7
|
53.6
|
1.0
|
|
C12
|
B:XPY1000
|
4.7
|
34.4
|
1.0
|
|
O
|
B:HOH1183
|
4.8
|
48.4
|
1.0
|
|
O
|
B:HOH1174
|
4.8
|
35.8
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 4y73
Go back to
Fluorine Binding Sites List in 4y73
Fluorine binding site 5 out
of 12 in the Crystal Structure of IRAK4 Kinase Domain with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of IRAK4 Kinase Domain with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1000
b:39.3
occ:1.00
|
F
|
B:XPY1000
|
0.0
|
39.3
|
1.0
|
|
C15
|
B:XPY1000
|
1.3
|
38.3
|
1.0
|
|
F1
|
B:XPY1000
|
2.1
|
38.7
|
1.0
|
|
F2
|
B:XPY1000
|
2.1
|
42.6
|
1.0
|
|
C14
|
B:XPY1000
|
2.3
|
33.4
|
1.0
|
|
N6
|
B:XPY1000
|
2.7
|
34.7
|
1.0
|
|
O
|
B:HOH1174
|
2.9
|
35.8
|
1.0
|
|
O
|
B:HOH1183
|
3.4
|
48.4
|
1.0
|
|
OD2
|
B:ASP272
|
3.5
|
40.2
|
1.0
|
|
O
|
B:HOH1176
|
3.5
|
41.9
|
1.0
|
|
O
|
B:MET192
|
3.5
|
46.0
|
1.0
|
|
C13
|
B:XPY1000
|
3.6
|
31.2
|
1.0
|
|
C8
|
B:XPY1000
|
4.0
|
37.1
|
1.0
|
|
N7
|
B:XPY1000
|
4.0
|
33.3
|
1.0
|
|
N
|
B:SER269
|
4.1
|
28.8
|
1.0
|
|
C
|
B:MET192
|
4.1
|
47.2
|
1.0
|
|
CA
|
B:GLY193
|
4.3
|
46.7
|
1.0
|
|
OG
|
B:SER269
|
4.3
|
30.4
|
1.0
|
|
N5
|
B:XPY1000
|
4.3
|
33.9
|
1.0
|
|
CB
|
B:SER269
|
4.5
|
28.6
|
1.0
|
|
N
|
B:GLY193
|
4.5
|
45.7
|
1.0
|
|
C17
|
B:XPY1000
|
4.5
|
31.2
|
1.0
|
|
CG
|
B:ASP272
|
4.5
|
41.1
|
1.0
|
|
O
|
B:HOH1179
|
4.6
|
56.4
|
1.0
|
|
CA
|
B:GLY268
|
4.6
|
31.0
|
1.0
|
|
C
|
B:GLY268
|
4.8
|
32.0
|
1.0
|
|
C9
|
B:XPY1000
|
4.8
|
34.1
|
1.0
|
|
O
|
B:HOH1186
|
4.8
|
53.3
|
1.0
|
|
C7
|
B:XPY1000
|
4.8
|
39.0
|
1.0
|
|
CB
|
B:MET192
|
4.9
|
44.5
|
1.0
|
|
CA
|
B:SER269
|
4.9
|
28.1
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 4y73
Go back to
Fluorine Binding Sites List in 4y73
Fluorine binding site 6 out
of 12 in the Crystal Structure of IRAK4 Kinase Domain with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of IRAK4 Kinase Domain with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1000
b:38.7
occ:1.00
|
F1
|
B:XPY1000
|
0.0
|
38.7
|
1.0
|
|
C15
|
B:XPY1000
|
1.3
|
38.3
|
1.0
|
|
F
|
B:XPY1000
|
2.1
|
39.3
|
1.0
|
|
F2
|
B:XPY1000
|
2.1
|
42.6
|
1.0
|
|
C14
|
B:XPY1000
|
2.3
|
33.4
|
1.0
|
|
C13
|
B:XPY1000
|
2.9
|
31.2
|
1.0
|
|
N5
|
B:XPY1000
|
3.0
|
33.9
|
1.0
|
|
C8
|
B:XPY1000
|
3.2
|
37.1
|
1.0
|
|
C9
|
B:XPY1000
|
3.4
|
34.1
|
1.0
|
|
N6
|
B:XPY1000
|
3.5
|
34.7
|
1.0
|
|
CD2
|
B:LEU318
|
3.7
|
38.7
|
1.0
|
|
C4
|
B:XPY1000
|
3.8
|
35.5
|
1.0
|
|
N
|
B:XPY1000
|
4.0
|
31.8
|
1.0
|
|
N
|
B:SER269
|
4.1
|
28.8
|
1.0
|
|
O
|
B:HOH1183
|
4.2
|
48.4
|
1.0
|
|
CB
|
B:SER269
|
4.2
|
28.6
|
1.0
|
|
C17
|
B:XPY1000
|
4.2
|
31.2
|
1.0
|
|
C12
|
B:XPY1000
|
4.3
|
34.4
|
1.0
|
|
N7
|
B:XPY1000
|
4.4
|
33.3
|
1.0
|
|
O
|
B:HOH1174
|
4.4
|
35.8
|
1.0
|
|
C7
|
B:XPY1000
|
4.4
|
39.0
|
1.0
|
|
C
|
B:GLY268
|
4.5
|
32.0
|
1.0
|
|
CA
|
B:GLY268
|
4.6
|
31.0
|
1.0
|
|
OG
|
B:SER269
|
4.7
|
30.4
|
1.0
|
|
CA
|
B:SER269
|
4.7
|
28.1
|
1.0
|
|
C
|
B:XPY1000
|
4.7
|
32.2
|
1.0
|
|
C6
|
B:XPY1000
|
4.7
|
38.4
|
1.0
|
|
N3
|
B:XPY1000
|
4.7
|
25.6
|
1.0
|
|
N2
|
B:XPY1000
|
4.8
|
34.2
|
1.0
|
|
C3
|
B:XPY1000
|
4.8
|
33.9
|
1.0
|
|
C11
|
B:XPY1000
|
4.9
|
32.9
|
1.0
|
|
C5
|
B:XPY1000
|
4.9
|
37.4
|
1.0
|
|
CD1
|
B:LEU318
|
4.9
|
36.6
|
1.0
|
|
CG
|
B:LEU318
|
5.0
|
36.1
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 4y73
Go back to
Fluorine Binding Sites List in 4y73
Fluorine binding site 7 out
of 12 in the Crystal Structure of IRAK4 Kinase Domain with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of IRAK4 Kinase Domain with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1000
b:42.4
occ:1.00
|
F2
|
C:XPY1000
|
0.0
|
42.4
|
1.0
|
|
C15
|
C:XPY1000
|
1.3
|
42.4
|
1.0
|
|
F1
|
C:XPY1000
|
2.1
|
41.8
|
1.0
|
|
F
|
C:XPY1000
|
2.1
|
41.5
|
1.0
|
|
C14
|
C:XPY1000
|
2.4
|
42.1
|
1.0
|
|
C13
|
C:XPY1000
|
3.2
|
40.2
|
1.0
|
|
N6
|
C:XPY1000
|
3.3
|
40.1
|
1.0
|
|
N5
|
C:XPY1000
|
3.5
|
40.3
|
1.0
|
|
N
|
C:GLY193
|
3.6
|
53.5
|
1.0
|
|
CA
|
C:GLY193
|
3.7
|
53.8
|
1.0
|
|
CB
|
C:VAL200
|
3.8
|
56.8
|
1.0
|
|
C
|
C:MET192
|
3.8
|
56.5
|
1.0
|
|
CG1
|
C:VAL200
|
3.8
|
56.3
|
1.0
|
|
CB
|
C:MET192
|
3.9
|
57.0
|
1.0
|
|
C4
|
C:XPY1000
|
4.0
|
30.6
|
1.0
|
|
O
|
C:MET192
|
4.0
|
55.5
|
1.0
|
|
C8
|
C:XPY1000
|
4.0
|
32.1
|
1.0
|
|
C6
|
C:XPY1000
|
4.2
|
33.2
|
1.0
|
|
N7
|
C:XPY1000
|
4.3
|
41.3
|
1.0
|
|
C
|
C:GLY193
|
4.4
|
57.3
|
1.0
|
|
C17
|
C:XPY1000
|
4.4
|
39.3
|
1.0
|
|
C9
|
C:XPY1000
|
4.4
|
31.6
|
1.0
|
|
CG2
|
C:VAL200
|
4.5
|
57.1
|
1.0
|
|
CA
|
C:MET192
|
4.5
|
54.9
|
1.0
|
|
N
|
C:XPY1000
|
4.5
|
35.2
|
1.0
|
|
C5
|
C:XPY1000
|
4.5
|
30.1
|
1.0
|
|
C7
|
C:XPY1000
|
4.6
|
34.7
|
1.0
|
|
O
|
C:GLY193
|
4.7
|
55.5
|
1.0
|
|
C12
|
C:XPY1000
|
4.8
|
38.4
|
1.0
|
|
O
|
C:HOH1198
|
4.9
|
49.9
|
1.0
|
|
CA
|
C:VAL200
|
5.0
|
53.2
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 4y73
Go back to
Fluorine Binding Sites List in 4y73
Fluorine binding site 8 out
of 12 in the Crystal Structure of IRAK4 Kinase Domain with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of IRAK4 Kinase Domain with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1000
b:41.5
occ:1.00
|
F
|
C:XPY1000
|
0.0
|
41.5
|
1.0
|
|
C15
|
C:XPY1000
|
1.3
|
42.4
|
1.0
|
|
F1
|
C:XPY1000
|
2.0
|
41.8
|
1.0
|
|
F2
|
C:XPY1000
|
2.1
|
42.4
|
1.0
|
|
C14
|
C:XPY1000
|
2.3
|
42.1
|
1.0
|
|
N6
|
C:XPY1000
|
2.7
|
40.1
|
1.0
|
|
O
|
C:HOH1192
|
3.3
|
35.2
|
1.0
|
|
O
|
C:HOH1198
|
3.5
|
49.9
|
1.0
|
|
O
|
C:MET192
|
3.6
|
55.5
|
1.0
|
|
C13
|
C:XPY1000
|
3.7
|
40.2
|
1.0
|
|
O
|
C:HOH1154
|
3.7
|
38.1
|
1.0
|
|
OD2
|
C:ASP272
|
3.9
|
36.2
|
1.0
|
|
N7
|
C:XPY1000
|
4.0
|
41.3
|
1.0
|
|
C
|
C:MET192
|
4.1
|
56.5
|
1.0
|
|
C8
|
C:XPY1000
|
4.1
|
32.1
|
1.0
|
|
CA
|
C:GLY193
|
4.2
|
53.8
|
1.0
|
|
N
|
C:GLY193
|
4.3
|
53.5
|
1.0
|
|
N
|
C:SER269
|
4.4
|
28.8
|
1.0
|
|
N5
|
C:XPY1000
|
4.4
|
40.3
|
1.0
|
|
C17
|
C:XPY1000
|
4.5
|
39.3
|
1.0
|
|
CA
|
C:GLY268
|
4.5
|
30.8
|
1.0
|
|
CB
|
C:MET192
|
4.6
|
57.0
|
1.0
|
|
OG
|
C:SER269
|
4.7
|
26.7
|
1.0
|
|
CB
|
C:SER269
|
4.8
|
25.7
|
1.0
|
|
C
|
C:GLY268
|
4.9
|
32.6
|
1.0
|
|
C9
|
C:XPY1000
|
4.9
|
31.6
|
1.0
|
|
C7
|
C:XPY1000
|
4.9
|
34.7
|
1.0
|
|
CA
|
C:MET192
|
5.0
|
54.9
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 4y73
Go back to
Fluorine Binding Sites List in 4y73
Fluorine binding site 9 out
of 12 in the Crystal Structure of IRAK4 Kinase Domain with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of IRAK4 Kinase Domain with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1000
b:41.8
occ:1.00
|
F1
|
C:XPY1000
|
0.0
|
41.8
|
1.0
|
|
C15
|
C:XPY1000
|
1.3
|
42.4
|
1.0
|
|
F
|
C:XPY1000
|
2.0
|
41.5
|
1.0
|
|
F2
|
C:XPY1000
|
2.1
|
42.4
|
1.0
|
|
C14
|
C:XPY1000
|
2.3
|
42.1
|
1.0
|
|
C13
|
C:XPY1000
|
3.0
|
40.2
|
1.0
|
|
N5
|
C:XPY1000
|
3.1
|
40.3
|
1.0
|
|
C8
|
C:XPY1000
|
3.2
|
32.1
|
1.0
|
|
C9
|
C:XPY1000
|
3.4
|
31.6
|
1.0
|
|
N6
|
C:XPY1000
|
3.4
|
40.1
|
1.0
|
|
C4
|
C:XPY1000
|
3.7
|
30.6
|
1.0
|
|
CD2
|
C:LEU318
|
3.9
|
40.4
|
1.0
|
|
N
|
C:XPY1000
|
4.1
|
35.2
|
1.0
|
|
N
|
C:SER269
|
4.2
|
28.8
|
1.0
|
|
C17
|
C:XPY1000
|
4.3
|
39.3
|
1.0
|
|
N7
|
C:XPY1000
|
4.4
|
41.3
|
1.0
|
|
O
|
C:HOH1154
|
4.4
|
38.1
|
1.0
|
|
C7
|
C:XPY1000
|
4.4
|
34.7
|
1.0
|
|
CB
|
C:SER269
|
4.4
|
25.7
|
1.0
|
|
C12
|
C:XPY1000
|
4.4
|
38.4
|
1.0
|
|
CA
|
C:GLY268
|
4.5
|
30.8
|
1.0
|
|
C
|
C:GLY268
|
4.5
|
32.6
|
1.0
|
|
O
|
C:HOH1192
|
4.6
|
35.2
|
1.0
|
|
C6
|
C:XPY1000
|
4.6
|
33.2
|
1.0
|
|
C5
|
C:XPY1000
|
4.7
|
30.1
|
1.0
|
|
N2
|
C:XPY1000
|
4.8
|
27.7
|
1.0
|
|
CD1
|
C:LEU318
|
4.8
|
36.5
|
1.0
|
|
N3
|
C:XPY1000
|
4.8
|
29.7
|
1.0
|
|
C
|
C:XPY1000
|
4.9
|
36.5
|
1.0
|
|
CA
|
C:SER269
|
4.9
|
26.9
|
1.0
|
|
OG
|
C:SER269
|
4.9
|
26.7
|
1.0
|
|
C3
|
C:XPY1000
|
4.9
|
31.7
|
1.0
|
|
CG
|
C:LEU318
|
4.9
|
37.0
|
1.0
|
|
C11
|
C:XPY1000
|
5.0
|
36.7
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 4y73
Go back to
Fluorine Binding Sites List in 4y73
Fluorine binding site 10 out
of 12 in the Crystal Structure of IRAK4 Kinase Domain with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of IRAK4 Kinase Domain with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F1000
b:46.8
occ:1.00
|
F2
|
D:XPY1000
|
0.0
|
46.8
|
1.0
|
|
C15
|
D:XPY1000
|
1.3
|
44.6
|
1.0
|
|
F1
|
D:XPY1000
|
2.1
|
39.7
|
1.0
|
|
F
|
D:XPY1000
|
2.1
|
49.8
|
1.0
|
|
C14
|
D:XPY1000
|
2.3
|
41.6
|
1.0
|
|
CG1
|
D:VAL200
|
2.7
|
62.2
|
1.0
|
|
C13
|
D:XPY1000
|
3.2
|
39.0
|
1.0
|
|
N6
|
D:XPY1000
|
3.3
|
41.1
|
1.0
|
|
N5
|
D:XPY1000
|
3.5
|
41.1
|
1.0
|
|
N
|
D:GLY193
|
3.5
|
53.5
|
1.0
|
|
CA
|
D:GLY193
|
3.5
|
54.7
|
1.0
|
|
C8
|
D:XPY1000
|
3.8
|
36.6
|
1.0
|
|
C
|
D:MET192
|
3.9
|
55.9
|
1.0
|
|
CB
|
D:MET192
|
3.9
|
51.6
|
1.0
|
|
C4
|
D:XPY1000
|
4.1
|
36.7
|
1.0
|
|
CB
|
D:VAL200
|
4.1
|
63.0
|
1.0
|
|
O
|
D:MET192
|
4.1
|
56.0
|
1.0
|
|
C
|
D:GLY193
|
4.2
|
60.3
|
1.0
|
|
C6
|
D:XPY1000
|
4.2
|
40.3
|
1.0
|
|
C9
|
D:XPY1000
|
4.3
|
31.6
|
1.0
|
|
N7
|
D:XPY1000
|
4.3
|
41.2
|
1.0
|
|
C17
|
D:XPY1000
|
4.3
|
38.2
|
1.0
|
|
O
|
D:GLY193
|
4.4
|
59.4
|
1.0
|
|
C7
|
D:XPY1000
|
4.5
|
41.4
|
1.0
|
|
N
|
D:XPY1000
|
4.5
|
39.5
|
1.0
|
|
CA
|
D:MET192
|
4.6
|
50.9
|
1.0
|
|
CG2
|
D:VAL200
|
4.6
|
62.5
|
1.0
|
|
C5
|
D:XPY1000
|
4.7
|
38.4
|
1.0
|
|
C12
|
D:XPY1000
|
4.8
|
40.9
|
1.0
|
|
O
|
D:VAL200
|
4.8
|
61.0
|
1.0
|
|
O
|
D:HOH1125
|
4.9
|
44.0
|
1.0
|
|
O
|
D:HOH1192
|
4.9
|
37.0
|
1.0
|
|
N
|
D:GLU194
|
5.0
|
59.1
|
1.0
|
|
Reference:
J.Lim,
M.D.Altman,
J.Baker,
J.Brubaker,
H.Chen,
Y.Chen,
C.Gibeau,
T.Fischmann,
M.Kleinschek,
E.Leccese,
C.Lesburg,
J.Maclean,
L.Moy,
E.Mulrooney,
J.Presland,
L.Rakhilina,
G.Smith,
D.Steinhuebel,
R.Yang.
Discovery of 5-Amino-N-(1H-Pyrazol-4-Yl)Pyrazolo[1, 5-Alpha]Pyrimidine-3-Carboxamide Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) Acs Med.Chem.Lett..
ISSN: ISSN 1948-5875
Page generated: Thu Aug 1 06:56:14 2024
|
