Fluorine in PDB 5mqv: Crystal Structure of Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide
Enzymatic activity of Crystal Structure of Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide
All present enzymatic activity of Crystal Structure of Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide:
2.7.11.1;
2.7.11.26;
Protein crystallography data
The structure of Crystal Structure of Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide, PDB code: 5mqv
was solved by
C.Pichlo,
E.Brunstein,
U.Baumann,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
49.29 /
2.15
|
|
Space group
|
C 1 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
197.934,
127.276,
154.780,
90.00,
113.63,
90.00
|
|
R / Rfree (%)
|
17.3 /
19.2
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide
(pdb code 5mqv). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Crystal Structure of Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide, PDB code: 5mqv:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 5mqv
Go back to
Fluorine Binding Sites List in 5mqv
Fluorine binding site 1 out
of 6 in the Crystal Structure of Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide
 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 Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:42.8
occ:1.00
|
F37
|
A:D5Q301
|
0.0
|
42.8
|
1.0
|
|
C36
|
A:D5Q301
|
1.4
|
41.2
|
1.0
|
|
C35
|
A:D5Q301
|
2.4
|
40.8
|
1.0
|
|
C38
|
A:D5Q301
|
2.4
|
37.0
|
1.0
|
|
H351
|
A:D5Q301
|
2.6
|
49.0
|
1.0
|
|
H381
|
A:D5Q301
|
2.6
|
44.3
|
1.0
|
|
HE2
|
A:MET80
|
2.6
|
55.3
|
1.0
|
|
HB2
|
A:MET82
|
2.8
|
41.7
|
1.0
|
|
HG2
|
A:MET80
|
3.0
|
64.2
|
1.0
|
|
HB2
|
A:LYS38
|
3.2
|
48.9
|
1.0
|
|
O
|
A:MET80
|
3.3
|
43.3
|
1.0
|
|
HB3
|
A:MET80
|
3.3
|
53.7
|
1.0
|
|
HB3
|
A:MET82
|
3.4
|
41.7
|
1.0
|
|
HE1
|
A:MET80
|
3.4
|
55.3
|
1.0
|
|
HB3
|
A:LYS38
|
3.4
|
48.9
|
1.0
|
|
CE
|
A:MET80
|
3.4
|
46.1
|
1.0
|
|
HE3
|
A:MET82
|
3.4
|
54.7
|
1.0
|
|
CB
|
A:MET82
|
3.5
|
34.7
|
1.0
|
|
H
|
A:LYS38
|
3.5
|
62.7
|
1.0
|
|
C34
|
A:D5Q301
|
3.6
|
31.0
|
1.0
|
|
C39
|
A:D5Q301
|
3.7
|
34.9
|
1.0
|
|
H
|
A:MET82
|
3.7
|
54.7
|
1.0
|
|
C
|
A:MET80
|
3.7
|
44.8
|
1.0
|
|
CB
|
A:LYS38
|
3.7
|
40.7
|
1.0
|
|
N
|
A:MET82
|
3.7
|
45.6
|
1.0
|
|
CG
|
A:MET80
|
3.8
|
53.5
|
1.0
|
|
HG22
|
A:ILE68
|
3.9
|
54.0
|
1.0
|
|
CB
|
A:MET80
|
3.9
|
44.8
|
1.0
|
|
HA
|
A:VAL81
|
4.0
|
44.0
|
1.0
|
|
C
|
A:VAL81
|
4.0
|
46.5
|
1.0
|
|
N
|
A:LYS38
|
4.0
|
52.3
|
1.0
|
|
N
|
A:VAL81
|
4.1
|
45.5
|
1.0
|
|
HE3
|
A:MET80
|
4.1
|
55.3
|
1.0
|
|
C33
|
A:D5Q301
|
4.1
|
32.0
|
1.0
|
|
CA
|
A:MET82
|
4.2
|
30.9
|
1.0
|
|
HA
|
A:ILE37
|
4.2
|
51.6
|
1.0
|
|
CA
|
A:VAL81
|
4.3
|
36.7
|
1.0
|
|
HD2
|
A:LYS38
|
4.3
|
57.2
|
1.0
|
|
O
|
A:ALA36
|
4.3
|
42.5
|
1.0
|
|
HG21
|
A:ILE68
|
4.3
|
54.0
|
1.0
|
|
SD
|
A:MET80
|
4.4
|
55.1
|
1.0
|
|
CE
|
A:MET82
|
4.4
|
45.6
|
1.0
|
|
H341
|
A:D5Q301
|
4.4
|
37.2
|
1.0
|
|
H391
|
A:D5Q301
|
4.4
|
41.8
|
1.0
|
|
CA
|
A:MET80
|
4.5
|
53.0
|
1.0
|
|
CA
|
A:LYS38
|
4.5
|
45.7
|
1.0
|
|
O
|
A:VAL81
|
4.5
|
48.3
|
1.0
|
|
HA
|
A:MET82
|
4.6
|
37.1
|
1.0
|
|
CG2
|
A:ILE68
|
4.6
|
45.0
|
1.0
|
|
HG3
|
A:MET80
|
4.6
|
64.2
|
1.0
|
|
CG
|
A:MET82
|
4.7
|
34.5
|
1.0
|
|
H
|
A:VAL81
|
4.7
|
54.6
|
1.0
|
|
C
|
A:ILE37
|
4.7
|
48.5
|
1.0
|
|
HB
|
A:ILE68
|
4.7
|
59.2
|
1.0
|
|
HB2
|
A:MET80
|
4.8
|
53.7
|
1.0
|
|
HD3
|
A:LYS38
|
4.8
|
57.2
|
1.0
|
|
HE1
|
A:MET82
|
4.8
|
54.7
|
1.0
|
|
CA
|
A:ILE37
|
4.9
|
43.0
|
1.0
|
|
CD
|
A:LYS38
|
4.9
|
47.7
|
1.0
|
|
SD
|
A:MET82
|
4.9
|
38.8
|
1.0
|
|
C
|
A:ALA36
|
4.9
|
45.2
|
1.0
|
|
CG
|
A:LYS38
|
4.9
|
53.7
|
1.0
|
|
HE2
|
A:MET82
|
4.9
|
54.7
|
1.0
|
|
HG3
|
A:MET82
|
5.0
|
41.4
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 5mqv
Go back to
Fluorine Binding Sites List in 5mqv
Fluorine binding site 2 out
of 6 in the Crystal Structure of Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide
 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 Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F301
b:47.7
occ:1.00
|
F37
|
B:D5Q301
|
0.0
|
47.7
|
1.0
|
|
C36
|
B:D5Q301
|
1.4
|
46.3
|
1.0
|
|
C38
|
B:D5Q301
|
2.4
|
46.1
|
1.0
|
|
C35
|
B:D5Q301
|
2.4
|
37.4
|
1.0
|
|
HE3
|
B:MET80
|
2.5
|
71.3
|
1.0
|
|
H381
|
B:D5Q301
|
2.6
|
55.4
|
1.0
|
|
H351
|
B:D5Q301
|
2.6
|
44.9
|
1.0
|
|
HB2
|
B:MET82
|
2.7
|
38.6
|
1.0
|
|
HG2
|
B:MET80
|
2.9
|
60.9
|
1.0
|
|
HB3
|
B:MET80
|
3.2
|
51.2
|
1.0
|
|
HB2
|
B:LYS38
|
3.3
|
77.4
|
1.0
|
|
O
|
B:MET80
|
3.3
|
45.2
|
1.0
|
|
HE2
|
B:MET80
|
3.3
|
71.3
|
1.0
|
|
CE
|
B:MET80
|
3.3
|
59.4
|
1.0
|
|
HE3
|
B:MET82
|
3.4
|
51.7
|
1.0
|
|
HB3
|
B:MET82
|
3.5
|
38.6
|
1.0
|
|
HB3
|
B:LYS38
|
3.5
|
77.4
|
1.0
|
|
CB
|
B:MET82
|
3.5
|
32.2
|
1.0
|
|
H
|
B:LYS38
|
3.6
|
65.8
|
1.0
|
|
C39
|
B:D5Q301
|
3.6
|
39.4
|
1.0
|
|
CG
|
B:MET80
|
3.6
|
50.7
|
1.0
|
|
C34
|
B:D5Q301
|
3.7
|
41.0
|
1.0
|
|
C
|
B:MET80
|
3.7
|
43.0
|
1.0
|
|
N
|
B:MET82
|
3.8
|
46.2
|
1.0
|
|
H
|
B:MET82
|
3.8
|
55.4
|
1.0
|
|
CB
|
B:MET80
|
3.8
|
42.7
|
1.0
|
|
HD11
|
B:ILE68
|
3.8
|
63.2
|
1.0
|
|
CB
|
B:LYS38
|
3.8
|
64.5
|
1.0
|
|
HG13
|
B:ILE68
|
3.9
|
56.8
|
1.0
|
|
C
|
B:VAL81
|
4.0
|
43.6
|
1.0
|
|
HE1
|
B:MET80
|
4.1
|
71.3
|
1.0
|
|
HA
|
B:VAL81
|
4.1
|
47.7
|
1.0
|
|
N
|
B:LYS38
|
4.1
|
54.8
|
1.0
|
|
N
|
B:VAL81
|
4.1
|
47.4
|
1.0
|
|
C33
|
B:D5Q301
|
4.1
|
33.8
|
1.0
|
|
CA
|
B:MET82
|
4.2
|
35.2
|
1.0
|
|
SD
|
B:MET80
|
4.2
|
54.2
|
1.0
|
|
HD2
|
B:LYS38
|
4.3
|
77.8
|
1.0
|
|
HA
|
B:ILE37
|
4.3
|
44.6
|
1.0
|
|
CA
|
B:VAL81
|
4.3
|
39.7
|
1.0
|
|
CA
|
B:MET80
|
4.4
|
47.4
|
1.0
|
|
CE
|
B:MET82
|
4.4
|
43.1
|
1.0
|
|
H391
|
B:D5Q301
|
4.4
|
47.3
|
1.0
|
|
O
|
B:ALA36
|
4.4
|
46.0
|
1.0
|
|
H341
|
B:D5Q301
|
4.4
|
49.2
|
1.0
|
|
HG3
|
B:MET80
|
4.5
|
60.9
|
1.0
|
|
O
|
B:VAL81
|
4.5
|
48.2
|
1.0
|
|
CD1
|
B:ILE68
|
4.5
|
52.7
|
1.0
|
|
CG1
|
B:ILE68
|
4.6
|
47.4
|
1.0
|
|
HA
|
B:MET82
|
4.6
|
42.3
|
1.0
|
|
CA
|
B:LYS38
|
4.6
|
53.4
|
1.0
|
|
HG12
|
B:ILE68
|
4.6
|
56.8
|
1.0
|
|
HB2
|
B:MET80
|
4.6
|
51.2
|
1.0
|
|
H
|
B:VAL81
|
4.6
|
56.9
|
1.0
|
|
CG
|
B:MET82
|
4.7
|
32.0
|
1.0
|
|
HD12
|
B:ILE68
|
4.8
|
63.2
|
1.0
|
|
HD3
|
B:LYS38
|
4.8
|
77.8
|
1.0
|
|
C
|
B:ILE37
|
4.8
|
47.6
|
1.0
|
|
CD
|
B:LYS38
|
4.9
|
64.8
|
1.0
|
|
HE1
|
B:MET82
|
4.9
|
51.7
|
1.0
|
|
HE2
|
B:MET82
|
4.9
|
51.7
|
1.0
|
|
SD
|
B:MET82
|
4.9
|
39.0
|
1.0
|
|
CA
|
B:ILE37
|
4.9
|
37.2
|
1.0
|
|
HG3
|
B:MET82
|
5.0
|
38.4
|
1.0
|
|
H
|
B:MET80
|
5.0
|
54.8
|
1.0
|
|
CG
|
B:LYS38
|
5.0
|
73.7
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 5mqv
Go back to
Fluorine Binding Sites List in 5mqv
Fluorine binding site 3 out
of 6 in the Crystal Structure of Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide
 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 Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F301
b:46.5
occ:1.00
|
F37
|
C:D5Q301
|
0.0
|
46.5
|
1.0
|
|
C36
|
C:D5Q301
|
1.4
|
48.7
|
1.0
|
|
C35
|
C:D5Q301
|
2.4
|
37.6
|
1.0
|
|
C38
|
C:D5Q301
|
2.4
|
39.5
|
1.0
|
|
H351
|
C:D5Q301
|
2.6
|
45.1
|
1.0
|
|
H381
|
C:D5Q301
|
2.6
|
47.4
|
1.0
|
|
HB2
|
C:MET82
|
2.7
|
43.0
|
1.0
|
|
HE2
|
C:MET80
|
2.7
|
60.7
|
1.0
|
|
HG2
|
C:MET80
|
2.9
|
60.9
|
1.0
|
|
HB2
|
C:LYS38
|
3.3
|
59.0
|
1.0
|
|
O
|
C:MET80
|
3.3
|
44.4
|
1.0
|
|
HB3
|
C:MET80
|
3.3
|
51.8
|
1.0
|
|
HD11
|
C:ILE68
|
3.3
|
73.3
|
1.0
|
|
HB3
|
C:MET82
|
3.3
|
43.0
|
1.0
|
|
CB
|
C:MET82
|
3.4
|
35.8
|
1.0
|
|
HE1
|
C:MET80
|
3.5
|
60.7
|
1.0
|
|
H
|
C:LYS38
|
3.5
|
53.0
|
1.0
|
|
HE3
|
C:MET82
|
3.5
|
51.4
|
1.0
|
|
CE
|
C:MET80
|
3.5
|
50.6
|
1.0
|
|
HB3
|
C:LYS38
|
3.5
|
59.0
|
1.0
|
|
H
|
C:MET82
|
3.6
|
52.2
|
1.0
|
|
N
|
C:MET82
|
3.6
|
43.5
|
1.0
|
|
C34
|
C:D5Q301
|
3.6
|
34.1
|
1.0
|
|
C
|
C:MET80
|
3.6
|
53.4
|
1.0
|
|
C39
|
C:D5Q301
|
3.7
|
43.0
|
1.0
|
|
CG
|
C:MET80
|
3.7
|
50.8
|
1.0
|
|
CB
|
C:LYS38
|
3.8
|
49.2
|
1.0
|
|
C
|
C:VAL81
|
3.9
|
54.5
|
1.0
|
|
CB
|
C:MET80
|
3.9
|
43.2
|
1.0
|
|
HA
|
C:VAL81
|
3.9
|
68.1
|
1.0
|
|
HG13
|
C:ILE68
|
4.0
|
77.8
|
1.0
|
|
N
|
C:LYS38
|
4.0
|
44.2
|
1.0
|
|
N
|
C:VAL81
|
4.0
|
51.9
|
1.0
|
|
CA
|
C:MET82
|
4.1
|
36.6
|
1.0
|
|
HA
|
C:ILE37
|
4.1
|
51.8
|
1.0
|
|
C33
|
C:D5Q301
|
4.1
|
38.4
|
1.0
|
|
CD1
|
C:ILE68
|
4.1
|
61.1
|
1.0
|
|
CA
|
C:VAL81
|
4.2
|
56.8
|
1.0
|
|
HE3
|
C:MET80
|
4.2
|
60.7
|
1.0
|
|
O
|
C:ALA36
|
4.3
|
38.8
|
1.0
|
|
HD12
|
C:ILE68
|
4.3
|
73.3
|
1.0
|
|
HD2
|
C:LYS38
|
4.4
|
78.3
|
1.0
|
|
SD
|
C:MET80
|
4.4
|
54.7
|
1.0
|
|
H341
|
C:D5Q301
|
4.4
|
40.9
|
1.0
|
|
H391
|
C:D5Q301
|
4.4
|
51.5
|
1.0
|
|
CE
|
C:MET82
|
4.4
|
42.8
|
1.0
|
|
CA
|
C:MET80
|
4.4
|
53.2
|
1.0
|
|
O
|
C:VAL81
|
4.4
|
49.9
|
1.0
|
|
CG1
|
C:ILE68
|
4.5
|
64.8
|
1.0
|
|
HA
|
C:MET82
|
4.5
|
43.9
|
1.0
|
|
HG3
|
C:MET80
|
4.5
|
60.9
|
1.0
|
|
CA
|
C:LYS38
|
4.6
|
48.6
|
1.0
|
|
H
|
C:VAL81
|
4.6
|
62.2
|
1.0
|
|
HG12
|
C:ILE68
|
4.6
|
77.8
|
1.0
|
|
CG
|
C:MET82
|
4.6
|
36.7
|
1.0
|
|
C
|
C:ILE37
|
4.7
|
47.5
|
1.0
|
|
HB2
|
C:MET80
|
4.8
|
51.8
|
1.0
|
|
CA
|
C:ILE37
|
4.8
|
43.2
|
1.0
|
|
C
|
C:ALA36
|
4.8
|
49.3
|
1.0
|
|
HE1
|
C:MET82
|
4.9
|
51.4
|
1.0
|
|
SD
|
C:MET82
|
4.9
|
38.4
|
1.0
|
|
HD3
|
C:LYS38
|
4.9
|
78.3
|
1.0
|
|
HD13
|
C:ILE68
|
4.9
|
73.3
|
1.0
|
|
HE2
|
C:MET82
|
4.9
|
51.4
|
1.0
|
|
HG3
|
C:MET82
|
4.9
|
44.1
|
1.0
|
|
CD
|
C:LYS38
|
4.9
|
65.2
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 5mqv
Go back to
Fluorine Binding Sites List in 5mqv
Fluorine binding site 4 out
of 6 in the Crystal Structure of Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide
 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 Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F301
b:43.5
occ:1.00
|
F37
|
D:D5Q301
|
0.0
|
43.5
|
1.0
|
|
C36
|
D:D5Q301
|
1.4
|
37.2
|
1.0
|
|
C35
|
D:D5Q301
|
2.4
|
41.8
|
1.0
|
|
C38
|
D:D5Q301
|
2.4
|
32.9
|
1.0
|
|
H351
|
D:D5Q301
|
2.6
|
50.1
|
1.0
|
|
H381
|
D:D5Q301
|
2.6
|
39.5
|
1.0
|
|
HE2
|
D:MET80
|
2.6
|
57.6
|
1.0
|
|
HB2
|
D:MET82
|
2.7
|
36.2
|
1.0
|
|
HG2
|
D:MET80
|
3.0
|
60.8
|
1.0
|
|
HB2
|
D:LYS38
|
3.2
|
58.8
|
1.0
|
|
HB3
|
D:MET80
|
3.3
|
53.0
|
1.0
|
|
HE3
|
D:MET82
|
3.3
|
44.8
|
1.0
|
|
HE1
|
D:MET80
|
3.3
|
57.6
|
1.0
|
|
CE
|
D:MET80
|
3.3
|
48.0
|
1.0
|
|
O
|
D:MET80
|
3.4
|
49.8
|
1.0
|
|
HB3
|
D:LYS38
|
3.4
|
58.8
|
1.0
|
|
HB3
|
D:MET82
|
3.4
|
36.2
|
1.0
|
|
CB
|
D:MET82
|
3.5
|
30.2
|
1.0
|
|
H
|
D:LYS38
|
3.6
|
47.5
|
1.0
|
|
C34
|
D:D5Q301
|
3.6
|
36.5
|
1.0
|
|
C39
|
D:D5Q301
|
3.7
|
35.5
|
1.0
|
|
CG
|
D:MET80
|
3.7
|
50.6
|
1.0
|
|
C
|
D:MET80
|
3.8
|
44.5
|
1.0
|
|
CB
|
D:LYS38
|
3.8
|
49.0
|
1.0
|
|
H
|
D:MET82
|
3.8
|
42.9
|
1.0
|
|
N
|
D:MET82
|
3.8
|
35.7
|
1.0
|
|
CB
|
D:MET80
|
3.9
|
44.1
|
1.0
|
|
HG22
|
D:ILE68
|
4.0
|
64.2
|
1.0
|
|
C
|
D:VAL81
|
4.0
|
39.5
|
1.0
|
|
N
|
D:LYS38
|
4.1
|
39.6
|
1.0
|
|
HE3
|
D:MET80
|
4.1
|
57.6
|
1.0
|
|
HA
|
D:VAL81
|
4.1
|
45.2
|
1.0
|
|
C33
|
D:D5Q301
|
4.1
|
33.4
|
1.0
|
|
N
|
D:VAL81
|
4.2
|
44.0
|
1.0
|
|
CA
|
D:MET82
|
4.2
|
30.0
|
1.0
|
|
CE
|
D:MET82
|
4.2
|
37.3
|
1.0
|
|
HD2
|
D:LYS38
|
4.3
|
84.7
|
1.0
|
|
SD
|
D:MET80
|
4.3
|
53.8
|
1.0
|
|
HA
|
D:ILE37
|
4.3
|
48.9
|
1.0
|
|
HG21
|
D:ILE68
|
4.3
|
64.2
|
1.0
|
|
CA
|
D:VAL81
|
4.4
|
37.6
|
1.0
|
|
H341
|
D:D5Q301
|
4.4
|
43.8
|
1.0
|
|
H391
|
D:D5Q301
|
4.4
|
42.6
|
1.0
|
|
O
|
D:ALA36
|
4.4
|
38.6
|
1.0
|
|
CA
|
D:MET80
|
4.5
|
45.0
|
1.0
|
|
HG3
|
D:MET80
|
4.6
|
60.8
|
1.0
|
|
CA
|
D:LYS38
|
4.6
|
42.5
|
1.0
|
|
O
|
D:VAL81
|
4.6
|
42.7
|
1.0
|
|
CG2
|
D:ILE68
|
4.6
|
53.5
|
1.0
|
|
HA
|
D:MET82
|
4.6
|
36.0
|
1.0
|
|
CG
|
D:MET82
|
4.6
|
29.8
|
1.0
|
|
HE1
|
D:MET82
|
4.7
|
44.8
|
1.0
|
|
HB
|
D:ILE68
|
4.7
|
60.2
|
1.0
|
|
H
|
D:VAL81
|
4.7
|
52.8
|
1.0
|
|
HB2
|
D:MET80
|
4.7
|
53.0
|
1.0
|
|
C
|
D:ILE37
|
4.8
|
46.6
|
1.0
|
|
HD3
|
D:LYS38
|
4.8
|
84.7
|
1.0
|
|
HE2
|
D:MET82
|
4.8
|
44.8
|
1.0
|
|
SD
|
D:MET82
|
4.8
|
42.0
|
1.0
|
|
CD
|
D:LYS38
|
4.8
|
70.6
|
1.0
|
|
CG
|
D:LYS38
|
4.9
|
62.0
|
1.0
|
|
CA
|
D:ILE37
|
4.9
|
40.7
|
1.0
|
|
HG3
|
D:MET82
|
5.0
|
35.7
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 5mqv
Go back to
Fluorine Binding Sites List in 5mqv
Fluorine binding site 5 out
of 6 in the Crystal Structure of Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide
 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 Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F301
b:41.2
occ:1.00
|
F37
|
E:D5Q301
|
0.0
|
41.2
|
1.0
|
|
C36
|
E:D5Q301
|
1.4
|
38.4
|
1.0
|
|
C35
|
E:D5Q301
|
2.4
|
34.1
|
1.0
|
|
C38
|
E:D5Q301
|
2.4
|
34.3
|
1.0
|
|
H351
|
E:D5Q301
|
2.6
|
40.9
|
1.0
|
|
H381
|
E:D5Q301
|
2.6
|
41.1
|
1.0
|
|
HE3
|
E:MET80
|
2.7
|
56.7
|
1.0
|
|
HB2
|
E:MET82
|
2.8
|
43.6
|
1.0
|
|
HG2
|
E:MET80
|
3.0
|
61.3
|
1.0
|
|
HB2
|
E:LYS38
|
3.2
|
60.9
|
1.0
|
|
HB3
|
E:MET80
|
3.3
|
54.1
|
1.0
|
|
O
|
E:MET80
|
3.3
|
45.9
|
1.0
|
|
HB3
|
E:LYS38
|
3.4
|
60.9
|
1.0
|
|
HB3
|
E:MET82
|
3.4
|
43.6
|
1.0
|
|
HE3
|
E:MET82
|
3.4
|
38.9
|
1.0
|
|
HE2
|
E:MET80
|
3.5
|
56.7
|
1.0
|
|
CE
|
E:MET80
|
3.5
|
47.3
|
1.0
|
|
H
|
E:LYS38
|
3.5
|
55.5
|
1.0
|
|
CB
|
E:MET82
|
3.5
|
36.3
|
1.0
|
|
C34
|
E:D5Q301
|
3.6
|
30.9
|
1.0
|
|
C39
|
E:D5Q301
|
3.6
|
38.8
|
1.0
|
|
C
|
E:MET80
|
3.7
|
53.2
|
1.0
|
|
CB
|
E:LYS38
|
3.7
|
50.8
|
1.0
|
|
H
|
E:MET82
|
3.7
|
49.6
|
1.0
|
|
CG
|
E:MET80
|
3.7
|
51.0
|
1.0
|
|
N
|
E:MET82
|
3.8
|
41.3
|
1.0
|
|
HG22
|
E:ILE68
|
3.9
|
55.0
|
1.0
|
|
CB
|
E:MET80
|
3.9
|
45.1
|
1.0
|
|
N
|
E:LYS38
|
4.0
|
46.3
|
1.0
|
|
C
|
E:VAL81
|
4.0
|
41.3
|
1.0
|
|
HA
|
E:VAL81
|
4.0
|
52.5
|
1.0
|
|
N
|
E:VAL81
|
4.1
|
41.0
|
1.0
|
|
C33
|
E:D5Q301
|
4.1
|
31.1
|
1.0
|
|
CA
|
E:MET82
|
4.2
|
36.7
|
1.0
|
|
HE1
|
E:MET80
|
4.2
|
56.7
|
1.0
|
|
HA
|
E:ILE37
|
4.2
|
44.9
|
1.0
|
|
HD2
|
E:LYS38
|
4.3
|
58.4
|
1.0
|
|
CA
|
E:VAL81
|
4.3
|
43.8
|
1.0
|
|
HG21
|
E:ILE68
|
4.3
|
55.0
|
1.0
|
|
O
|
E:ALA36
|
4.3
|
38.0
|
1.0
|
|
CE
|
E:MET82
|
4.4
|
32.4
|
1.0
|
|
SD
|
E:MET80
|
4.4
|
51.4
|
1.0
|
|
H341
|
E:D5Q301
|
4.4
|
37.1
|
1.0
|
|
H391
|
E:D5Q301
|
4.4
|
46.6
|
1.0
|
|
CA
|
E:MET80
|
4.4
|
57.0
|
1.0
|
|
CA
|
E:LYS38
|
4.5
|
47.8
|
1.0
|
|
CG2
|
E:ILE68
|
4.5
|
45.9
|
1.0
|
|
O
|
E:VAL81
|
4.5
|
47.8
|
1.0
|
|
HG3
|
E:MET80
|
4.5
|
61.3
|
1.0
|
|
HA
|
E:MET82
|
4.6
|
44.0
|
1.0
|
|
H
|
E:VAL81
|
4.7
|
49.2
|
1.0
|
|
C
|
E:ILE37
|
4.7
|
44.3
|
1.0
|
|
CG
|
E:MET82
|
4.7
|
38.7
|
1.0
|
|
HB2
|
E:MET80
|
4.7
|
54.1
|
1.0
|
|
HB
|
E:ILE68
|
4.8
|
62.8
|
1.0
|
|
HD3
|
E:LYS38
|
4.8
|
58.4
|
1.0
|
|
HE1
|
E:MET82
|
4.8
|
38.9
|
1.0
|
|
CA
|
E:ILE37
|
4.8
|
37.4
|
1.0
|
|
CD
|
E:LYS38
|
4.8
|
48.7
|
1.0
|
|
SD
|
E:MET82
|
4.9
|
38.4
|
1.0
|
|
C
|
E:ALA36
|
4.9
|
47.5
|
1.0
|
|
CG
|
E:LYS38
|
4.9
|
51.3
|
1.0
|
|
HE2
|
E:MET82
|
4.9
|
38.9
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 5mqv
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Fluorine Binding Sites List in 5mqv
Fluorine binding site 6 out
of 6 in the Crystal Structure of Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide
 Mono view
 Stereo pair view
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A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Human Casein Kinase I Delta in Complex with 4-(2, 5-Dimethoxyphenyl)-N-(4-(5-(4-Fluorphenyl)-2-(Methylthio)-1H- Imidazol-4-Yl)-Pyridin-2-Yl)-1-Methyl-1H-Pyrrole-2-Carboxamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F301
b:48.2
occ:1.00
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F37
|
F:D5Q301
|
0.0
|
48.2
|
1.0
|
|
C36
|
F:D5Q301
|
1.4
|
41.9
|
1.0
|
|
C38
|
F:D5Q301
|
2.4
|
34.5
|
1.0
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C35
|
F:D5Q301
|
2.4
|
40.2
|
1.0
|
|
H381
|
F:D5Q301
|
2.6
|
41.4
|
1.0
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|
H351
|
F:D5Q301
|
2.6
|
48.2
|
1.0
|
|
HE2
|
F:MET80
|
2.7
|
57.6
|
1.0
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HB2
|
F:MET82
|
2.8
|
41.5
|
1.0
|
|
HB2
|
F:LYS38
|
3.0
|
75.4
|
1.0
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HG2
|
F:MET80
|
3.1
|
65.9
|
1.0
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HB3
|
F:MET80
|
3.2
|
56.7
|
1.0
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HB3
|
F:LYS38
|
3.3
|
75.4
|
1.0
|
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O
|
F:MET80
|
3.3
|
42.2
|
1.0
|
|
HE1
|
F:MET80
|
3.4
|
57.6
|
1.0
|
|
HE3
|
F:MET82
|
3.4
|
49.6
|
1.0
|
|
CE
|
F:MET80
|
3.4
|
48.0
|
1.0
|
|
H
|
F:LYS38
|
3.4
|
59.3
|
1.0
|
|
HB3
|
F:MET82
|
3.5
|
41.5
|
1.0
|
|
CB
|
F:MET82
|
3.6
|
34.6
|
1.0
|
|
CB
|
F:LYS38
|
3.6
|
62.8
|
1.0
|
|
C34
|
F:D5Q301
|
3.6
|
37.0
|
1.0
|
|
C39
|
F:D5Q301
|
3.7
|
42.0
|
1.0
|
|
C
|
F:MET80
|
3.7
|
44.7
|
1.0
|
|
CG
|
F:MET80
|
3.8
|
54.9
|
1.0
|
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N
|
F:MET82
|
3.8
|
39.7
|
1.0
|
|
CB
|
F:MET80
|
3.9
|
47.2
|
1.0
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|
N
|
F:LYS38
|
3.9
|
49.5
|
1.0
|
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C
|
F:VAL81
|
4.1
|
46.4
|
1.0
|
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HA
|
F:VAL81
|
4.1
|
46.7
|
1.0
|
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HD2
|
F:LYS38
|
4.1
|
82.3
|
1.0
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|
C33
|
F:D5Q301
|
4.1
|
42.2
|
1.0
|
|
HE3
|
F:MET80
|
4.2
|
57.6
|
1.0
|
|
N
|
F:VAL81
|
4.2
|
43.8
|
1.0
|
|
HA
|
F:ILE37
|
4.2
|
52.5
|
1.0
|
|
HG22
|
F:ILE68
|
4.2
|
61.1
|
1.0
|
|
CA
|
F:MET82
|
4.3
|
39.1
|
1.0
|
|
CA
|
F:VAL81
|
4.4
|
38.9
|
1.0
|
|
O
|
F:ALA36
|
4.4
|
40.5
|
1.0
|
|
CE
|
F:MET82
|
4.4
|
41.3
|
1.0
|
|
SD
|
F:MET80
|
4.4
|
57.7
|
1.0
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|
H341
|
F:D5Q301
|
4.4
|
44.4
|
1.0
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|
H391
|
F:D5Q301
|
4.4
|
50.4
|
1.0
|
|
CA
|
F:LYS38
|
4.4
|
49.2
|
1.0
|
|
CA
|
F:MET80
|
4.5
|
48.7
|
1.0
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HG21
|
F:ILE68
|
4.5
|
61.1
|
1.0
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O
|
F:VAL81
|
4.6
|
47.3
|
1.0
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HG3
|
F:MET80
|
4.6
|
65.9
|
1.0
|
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C
|
F:ILE37
|
4.6
|
51.3
|
1.0
|
|
HD3
|
F:LYS38
|
4.7
|
82.3
|
1.0
|
|
HA
|
F:MET82
|
4.7
|
46.9
|
1.0
|
|
CD
|
F:LYS38
|
4.7
|
68.6
|
1.0
|
|
H
|
F:VAL81
|
4.7
|
52.6
|
1.0
|
|
HB2
|
F:MET80
|
4.7
|
56.7
|
1.0
|
|
CG
|
F:MET82
|
4.8
|
30.3
|
1.0
|
|
CG
|
F:LYS38
|
4.8
|
69.8
|
1.0
|
|
CG2
|
F:ILE68
|
4.8
|
51.0
|
1.0
|
|
CA
|
F:ILE37
|
4.8
|
43.8
|
1.0
|
|
HE1
|
F:MET82
|
4.8
|
49.6
|
1.0
|
|
HB
|
F:ILE68
|
4.8
|
66.5
|
1.0
|
|
C
|
F:ALA36
|
4.9
|
41.4
|
1.0
|
|
HE2
|
F:MET82
|
4.9
|
49.6
|
1.0
|
|
SD
|
F:MET82
|
4.9
|
39.2
|
1.0
|
|
Reference:
J.Halekotte,
L.Witt,
C.Ianes,
M.Kruger,
M.Buhrmann,
D.Rauh,
C.Pichlo,
E.Brunstein,
A.Luxenburger,
U.Baumann,
U.Knippschild,
J.Bischof,
C.Peifer.
Optimized 4,5-Diarylimidazoles As Potent/Selective Inhibitors of Protein Kinase CK1 Delta and Their Structural Relation to P38 Alpha Mapk. Molecules V. 22 2017.
ISSN: ESSN 1420-3049
PubMed: 28338621
DOI: 10.3390/MOLECULES22040522
Page generated: Thu Aug 1 11:45:18 2024
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