Fluorine in PDB 6eis: DYRK1A in Complex with Jwc-055
Enzymatic activity of DYRK1A in Complex with Jwc-055
All present enzymatic activity of DYRK1A in Complex with Jwc-055:
2.7.12.1;
Protein crystallography data
The structure of DYRK1A in Complex with Jwc-055, PDB code: 6eis
was solved by
U.Rothweiler,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
48.37 /
2.36
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
88.480,
89.050,
230.420,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
22.1 /
26.2
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
16;
Binding sites:
The binding sites of Fluorine atom in the DYRK1A in Complex with Jwc-055
(pdb code 6eis). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the
DYRK1A in Complex with Jwc-055, PDB code: 6eis:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 16 in 6eis
Go back to
Fluorine Binding Sites List in 6eis
Fluorine binding site 1 out
of 16 in the DYRK1A in Complex with Jwc-055
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of DYRK1A in Complex with Jwc-055 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:52.2
occ:1.00
|
FBC
|
A:B6N501
|
0.0
|
52.2
|
1.0
|
CBB
|
A:B6N501
|
1.3
|
54.6
|
1.0
|
FBD
|
A:B6N501
|
2.1
|
55.4
|
1.0
|
FBE
|
A:B6N501
|
2.2
|
53.2
|
1.0
|
CAD
|
A:B6N501
|
2.2
|
54.3
|
1.0
|
OAJ
|
A:B6N501
|
2.8
|
54.5
|
1.0
|
CAI
|
A:B6N501
|
2.9
|
53.8
|
1.0
|
CAE
|
A:B6N501
|
2.9
|
49.2
|
1.0
|
NAH
|
A:B6N501
|
3.0
|
49.6
|
1.0
|
CAC
|
A:B6N501
|
3.3
|
53.1
|
1.0
|
CA
|
A:GLY166
|
3.4
|
34.3
|
1.0
|
N
|
A:GLY166
|
3.7
|
37.7
|
1.0
|
CAK
|
A:B6N501
|
3.7
|
50.8
|
1.0
|
CG2
|
A:ILE165
|
3.8
|
49.0
|
1.0
|
O
|
A:ILE165
|
3.8
|
47.8
|
1.0
|
CAV
|
A:B6N501
|
3.8
|
44.0
|
1.0
|
C
|
A:ILE165
|
3.9
|
38.4
|
1.0
|
CAF
|
A:B6N501
|
4.2
|
47.2
|
1.0
|
C
|
A:GLY166
|
4.2
|
47.5
|
1.0
|
CAB
|
A:B6N501
|
4.4
|
55.9
|
1.0
|
CAL
|
A:B6N501
|
4.4
|
49.7
|
1.0
|
CAM
|
A:B6N501
|
4.5
|
45.1
|
1.0
|
CB
|
A:ILE165
|
4.6
|
46.2
|
1.0
|
CAU
|
A:B6N501
|
4.7
|
45.2
|
1.0
|
O
|
A:GLY166
|
4.8
|
52.5
|
1.0
|
N
|
A:LYS167
|
4.8
|
55.1
|
1.0
|
CAG
|
A:B6N501
|
4.8
|
48.9
|
1.0
|
CAT
|
A:B6N501
|
4.9
|
42.6
|
1.0
|
CA
|
A:ILE165
|
4.9
|
40.1
|
1.0
|
CB
|
A:VAL173
|
4.9
|
30.8
|
1.0
|
|
Fluorine binding site 2 out
of 16 in 6eis
Go back to
Fluorine Binding Sites List in 6eis
Fluorine binding site 2 out
of 16 in the DYRK1A in Complex with Jwc-055
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of DYRK1A in Complex with Jwc-055 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:55.4
occ:1.00
|
FBD
|
A:B6N501
|
0.0
|
55.4
|
1.0
|
CBB
|
A:B6N501
|
1.3
|
54.6
|
1.0
|
FBC
|
A:B6N501
|
2.1
|
52.2
|
1.0
|
FBE
|
A:B6N501
|
2.2
|
53.2
|
1.0
|
CAD
|
A:B6N501
|
2.2
|
54.3
|
1.0
|
CAC
|
A:B6N501
|
2.5
|
53.1
|
1.0
|
CG2
|
A:VAL173
|
3.4
|
30.9
|
1.0
|
C
|
A:GLY166
|
3.4
|
47.5
|
1.0
|
CA
|
A:GLY166
|
3.4
|
34.3
|
1.0
|
CAE
|
A:B6N501
|
3.5
|
49.2
|
1.0
|
O
|
A:GLY166
|
3.6
|
52.5
|
1.0
|
CB
|
A:VAL173
|
3.7
|
30.8
|
1.0
|
N
|
A:GLY166
|
3.9
|
37.7
|
1.0
|
CAB
|
A:B6N501
|
3.9
|
55.9
|
1.0
|
N
|
A:LYS167
|
3.9
|
55.1
|
1.0
|
O
|
A:LYS167
|
4.0
|
69.8
|
1.0
|
NAH
|
A:B6N501
|
4.1
|
49.6
|
1.0
|
CZ
|
A:PHE170
|
4.3
|
49.3
|
1.0
|
C
|
A:LYS167
|
4.6
|
60.8
|
1.0
|
OAJ
|
A:B6N501
|
4.6
|
54.5
|
1.0
|
CAI
|
A:B6N501
|
4.6
|
53.8
|
1.0
|
CG1
|
A:VAL173
|
4.6
|
27.6
|
1.0
|
N
|
A:VAL173
|
4.6
|
35.9
|
1.0
|
CAF
|
A:B6N501
|
4.6
|
47.2
|
1.0
|
CA
|
A:LYS167
|
4.7
|
57.2
|
1.0
|
FAA
|
A:B6N501
|
4.7
|
59.8
|
1.0
|
CAT
|
A:B6N501
|
4.7
|
42.6
|
1.0
|
C
|
A:ILE165
|
4.7
|
38.4
|
1.0
|
CA
|
A:VAL173
|
4.7
|
30.1
|
1.0
|
CAG
|
A:B6N501
|
4.8
|
48.9
|
1.0
|
CAV
|
A:B6N501
|
4.8
|
44.0
|
1.0
|
CG2
|
A:ILE165
|
4.9
|
49.0
|
1.0
|
|
Fluorine binding site 3 out
of 16 in 6eis
Go back to
Fluorine Binding Sites List in 6eis
Fluorine binding site 3 out
of 16 in the DYRK1A in Complex with Jwc-055
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of DYRK1A in Complex with Jwc-055 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:53.2
occ:1.00
|
FBE
|
A:B6N501
|
0.0
|
53.2
|
1.0
|
CBB
|
A:B6N501
|
1.3
|
54.6
|
1.0
|
FBD
|
A:B6N501
|
2.2
|
55.4
|
1.0
|
FBC
|
A:B6N501
|
2.2
|
52.2
|
1.0
|
CAD
|
A:B6N501
|
2.2
|
54.3
|
1.0
|
NAH
|
A:B6N501
|
2.8
|
49.6
|
1.0
|
CAE
|
A:B6N501
|
2.8
|
49.2
|
1.0
|
CAV
|
A:B6N501
|
2.9
|
44.0
|
1.0
|
CAU
|
A:B6N501
|
3.2
|
45.2
|
1.0
|
CB
|
A:VAL173
|
3.3
|
30.8
|
1.0
|
CAT
|
A:B6N501
|
3.3
|
42.6
|
1.0
|
CAC
|
A:B6N501
|
3.3
|
53.1
|
1.0
|
CG2
|
A:VAL173
|
3.4
|
30.9
|
1.0
|
CG2
|
A:ILE165
|
3.4
|
49.0
|
1.0
|
CG1
|
A:VAL173
|
3.5
|
27.6
|
1.0
|
CAI
|
A:B6N501
|
3.5
|
53.8
|
1.0
|
CAM
|
A:B6N501
|
3.8
|
45.1
|
1.0
|
CB
|
A:ILE165
|
4.1
|
46.2
|
1.0
|
OAJ
|
A:B6N501
|
4.1
|
54.5
|
1.0
|
CAP
|
A:B6N501
|
4.1
|
45.9
|
1.0
|
CAF
|
A:B6N501
|
4.1
|
47.2
|
1.0
|
N
|
A:GLY166
|
4.2
|
37.7
|
1.0
|
CAS
|
A:B6N501
|
4.3
|
45.8
|
1.0
|
CAK
|
A:B6N501
|
4.3
|
50.8
|
1.0
|
CAL
|
A:B6N501
|
4.4
|
49.7
|
1.0
|
CA
|
A:GLY166
|
4.4
|
34.3
|
1.0
|
C
|
A:ILE165
|
4.5
|
38.4
|
1.0
|
CAB
|
A:B6N501
|
4.5
|
55.9
|
1.0
|
CAN
|
A:B6N501
|
4.6
|
45.1
|
1.0
|
CA
|
A:VAL173
|
4.7
|
30.1
|
1.0
|
NAO
|
A:B6N501
|
4.7
|
46.2
|
1.0
|
CAX
|
A:B6N501
|
4.8
|
56.0
|
1.0
|
CAG
|
A:B6N501
|
4.8
|
48.9
|
1.0
|
C
|
A:GLY166
|
4.9
|
47.5
|
1.0
|
O
|
A:GLY166
|
4.9
|
52.5
|
1.0
|
CAW
|
A:B6N501
|
4.9
|
52.3
|
1.0
|
O
|
A:ILE165
|
4.9
|
47.8
|
1.0
|
CAQ
|
A:B6N501
|
4.9
|
47.8
|
1.0
|
CA
|
A:ILE165
|
5.0
|
40.1
|
1.0
|
|
Fluorine binding site 4 out
of 16 in 6eis
Go back to
Fluorine Binding Sites List in 6eis
Fluorine binding site 4 out
of 16 in the DYRK1A in Complex with Jwc-055
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of DYRK1A in Complex with Jwc-055 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:59.8
occ:1.00
|
FAA
|
A:B6N501
|
0.0
|
59.8
|
1.0
|
CAB
|
A:B6N501
|
1.4
|
55.9
|
1.0
|
CAC
|
A:B6N501
|
2.4
|
53.1
|
1.0
|
CAG
|
A:B6N501
|
2.4
|
48.9
|
1.0
|
OD2
|
A:ASP307
|
3.4
|
62.8
|
1.0
|
CAF
|
A:B6N501
|
3.6
|
47.2
|
1.0
|
CAD
|
A:B6N501
|
3.6
|
54.3
|
1.0
|
OD1
|
A:ASN292
|
3.7
|
33.4
|
1.0
|
CE2
|
A:PHE170
|
4.1
|
52.7
|
1.0
|
CAE
|
A:B6N501
|
4.1
|
49.2
|
1.0
|
CAX
|
A:B6N501
|
4.2
|
56.0
|
1.0
|
CG
|
A:ASP307
|
4.2
|
57.6
|
1.0
|
CB
|
A:ASP307
|
4.4
|
46.7
|
1.0
|
CZ
|
A:PHE170
|
4.4
|
49.3
|
1.0
|
NAY
|
A:B6N501
|
4.5
|
52.4
|
1.0
|
FBD
|
A:B6N501
|
4.7
|
55.4
|
1.0
|
CBB
|
A:B6N501
|
4.8
|
54.6
|
1.0
|
CG
|
A:ASN292
|
4.9
|
36.0
|
1.0
|
|
Fluorine binding site 5 out
of 16 in 6eis
Go back to
Fluorine Binding Sites List in 6eis
Fluorine binding site 5 out
of 16 in the DYRK1A in Complex with Jwc-055
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of DYRK1A in Complex with Jwc-055 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:79.5
occ:1.00
|
FBC
|
B:B6N501
|
0.0
|
79.5
|
1.0
|
CBB
|
B:B6N501
|
1.3
|
73.5
|
1.0
|
FBD
|
B:B6N501
|
2.2
|
72.3
|
1.0
|
FBE
|
B:B6N501
|
2.2
|
65.9
|
1.0
|
CAD
|
B:B6N501
|
2.2
|
74.6
|
1.0
|
OAJ
|
B:B6N501
|
2.9
|
76.8
|
1.0
|
CAE
|
B:B6N501
|
2.9
|
72.4
|
1.0
|
CAI
|
B:B6N501
|
2.9
|
76.5
|
1.0
|
NAH
|
B:B6N501
|
2.9
|
75.3
|
1.0
|
CAC
|
B:B6N501
|
3.3
|
77.1
|
1.0
|
O
|
B:ILE165
|
3.7
|
50.7
|
1.0
|
CG2
|
B:ILE165
|
3.7
|
58.1
|
1.0
|
CAK
|
B:B6N501
|
3.7
|
75.9
|
1.0
|
CAV
|
B:B6N501
|
3.7
|
73.5
|
1.0
|
CA
|
B:GLY166
|
3.8
|
47.7
|
1.0
|
C
|
B:ILE165
|
3.9
|
49.8
|
1.0
|
N
|
B:GLY166
|
3.9
|
48.5
|
1.0
|
CAF
|
B:B6N501
|
4.2
|
68.3
|
1.0
|
CB
|
B:ILE165
|
4.3
|
54.5
|
1.0
|
CAM
|
B:B6N501
|
4.4
|
76.8
|
1.0
|
CAL
|
B:B6N501
|
4.4
|
75.0
|
1.0
|
CAB
|
B:B6N501
|
4.5
|
81.6
|
1.0
|
CAU
|
B:B6N501
|
4.5
|
66.8
|
1.0
|
CAT
|
B:B6N501
|
4.7
|
62.0
|
1.0
|
CA
|
B:ILE165
|
4.8
|
54.1
|
1.0
|
C
|
B:GLY166
|
4.8
|
49.1
|
1.0
|
CAG
|
B:B6N501
|
4.8
|
72.4
|
1.0
|
CB
|
B:VAL173
|
4.9
|
43.3
|
1.0
|
|
Fluorine binding site 6 out
of 16 in 6eis
Go back to
Fluorine Binding Sites List in 6eis
Fluorine binding site 6 out
of 16 in the DYRK1A in Complex with Jwc-055
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of DYRK1A in Complex with Jwc-055 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:72.3
occ:1.00
|
FBD
|
B:B6N501
|
0.0
|
72.3
|
1.0
|
CBB
|
B:B6N501
|
1.3
|
73.5
|
1.0
|
FBC
|
B:B6N501
|
2.2
|
79.5
|
1.0
|
FBE
|
B:B6N501
|
2.2
|
65.9
|
1.0
|
CAD
|
B:B6N501
|
2.2
|
74.6
|
1.0
|
CAC
|
B:B6N501
|
2.5
|
77.1
|
1.0
|
CG2
|
B:VAL173
|
3.4
|
36.4
|
1.0
|
CA
|
B:GLY166
|
3.4
|
47.7
|
1.0
|
CB
|
B:VAL173
|
3.5
|
43.3
|
1.0
|
CAE
|
B:B6N501
|
3.5
|
72.4
|
1.0
|
C
|
B:GLY166
|
3.8
|
49.1
|
1.0
|
N
|
B:GLY166
|
3.9
|
48.5
|
1.0
|
CAB
|
B:B6N501
|
3.9
|
81.6
|
1.0
|
NAH
|
B:B6N501
|
4.1
|
75.3
|
1.0
|
O
|
B:GLY166
|
4.2
|
50.2
|
1.0
|
CG1
|
B:VAL173
|
4.2
|
43.8
|
1.0
|
N
|
B:LYS167
|
4.2
|
54.5
|
1.0
|
C
|
B:ILE165
|
4.5
|
49.8
|
1.0
|
CAT
|
B:B6N501
|
4.6
|
62.0
|
1.0
|
OAJ
|
B:B6N501
|
4.6
|
76.8
|
1.0
|
CAF
|
B:B6N501
|
4.6
|
68.3
|
1.0
|
CAI
|
B:B6N501
|
4.6
|
76.5
|
1.0
|
FAA
|
B:B6N501
|
4.7
|
91.4
|
1.0
|
CAV
|
B:B6N501
|
4.7
|
73.5
|
1.0
|
CZ
|
B:PHE170
|
4.8
|
48.1
|
1.0
|
O
|
B:ILE165
|
4.8
|
50.7
|
1.0
|
CAG
|
B:B6N501
|
4.8
|
72.4
|
1.0
|
CA
|
B:VAL173
|
4.8
|
43.2
|
1.0
|
N
|
B:VAL173
|
4.9
|
44.6
|
1.0
|
CAX
|
B:B6N501
|
5.0
|
74.2
|
1.0
|
CAU
|
B:B6N501
|
5.0
|
66.8
|
1.0
|
CB
|
B:ILE165
|
5.0
|
54.5
|
1.0
|
|
Fluorine binding site 7 out
of 16 in 6eis
Go back to
Fluorine Binding Sites List in 6eis
Fluorine binding site 7 out
of 16 in the DYRK1A in Complex with Jwc-055
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of DYRK1A in Complex with Jwc-055 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:65.9
occ:1.00
|
FBE
|
B:B6N501
|
0.0
|
65.9
|
1.0
|
CBB
|
B:B6N501
|
1.3
|
73.5
|
1.0
|
FBD
|
B:B6N501
|
2.2
|
72.3
|
1.0
|
FBC
|
B:B6N501
|
2.2
|
79.5
|
1.0
|
CAD
|
B:B6N501
|
2.2
|
74.6
|
1.0
|
NAH
|
B:B6N501
|
2.8
|
75.3
|
1.0
|
CAE
|
B:B6N501
|
2.9
|
72.4
|
1.0
|
CAV
|
B:B6N501
|
2.9
|
73.5
|
1.0
|
CAU
|
B:B6N501
|
3.1
|
66.8
|
1.0
|
CAT
|
B:B6N501
|
3.1
|
62.0
|
1.0
|
CAC
|
B:B6N501
|
3.3
|
77.1
|
1.0
|
CG1
|
B:VAL173
|
3.3
|
43.8
|
1.0
|
CB
|
B:VAL173
|
3.5
|
43.3
|
1.0
|
CAI
|
B:B6N501
|
3.6
|
76.5
|
1.0
|
CG2
|
B:VAL173
|
3.7
|
36.4
|
1.0
|
CAM
|
B:B6N501
|
3.8
|
76.8
|
1.0
|
CG2
|
B:ILE165
|
3.9
|
58.1
|
1.0
|
CAP
|
B:B6N501
|
4.0
|
66.3
|
1.0
|
CAS
|
B:B6N501
|
4.1
|
61.8
|
1.0
|
CAF
|
B:B6N501
|
4.2
|
68.3
|
1.0
|
OAJ
|
B:B6N501
|
4.2
|
76.8
|
1.0
|
CB
|
B:ILE165
|
4.2
|
54.5
|
1.0
|
CAK
|
B:B6N501
|
4.4
|
75.9
|
1.0
|
CAL
|
B:B6N501
|
4.5
|
75.0
|
1.0
|
CAB
|
B:B6N501
|
4.5
|
81.6
|
1.0
|
CAN
|
B:B6N501
|
4.6
|
78.1
|
1.0
|
CAX
|
B:B6N501
|
4.6
|
74.2
|
1.0
|
N
|
B:GLY166
|
4.6
|
48.5
|
1.0
|
NAO
|
B:B6N501
|
4.7
|
72.9
|
1.0
|
CAW
|
B:B6N501
|
4.7
|
69.0
|
1.0
|
C
|
B:ILE165
|
4.8
|
49.8
|
1.0
|
CA
|
B:GLY166
|
4.8
|
47.7
|
1.0
|
CAQ
|
B:B6N501
|
4.8
|
63.7
|
1.0
|
CAG
|
B:B6N501
|
4.8
|
72.4
|
1.0
|
CAR
|
B:B6N501
|
4.9
|
60.1
|
1.0
|
CD1
|
B:ILE165
|
4.9
|
49.8
|
1.0
|
CA
|
B:VAL173
|
4.9
|
43.2
|
1.0
|
|
Fluorine binding site 8 out
of 16 in 6eis
Go back to
Fluorine Binding Sites List in 6eis
Fluorine binding site 8 out
of 16 in the DYRK1A in Complex with Jwc-055
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of DYRK1A in Complex with Jwc-055 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:91.4
occ:1.00
|
FAA
|
B:B6N501
|
0.0
|
91.4
|
1.0
|
CAB
|
B:B6N501
|
1.4
|
81.6
|
1.0
|
CAC
|
B:B6N501
|
2.4
|
77.1
|
1.0
|
CAG
|
B:B6N501
|
2.4
|
72.4
|
1.0
|
OD2
|
B:ASP307
|
3.4
|
73.1
|
1.0
|
CAF
|
B:B6N501
|
3.7
|
68.3
|
1.0
|
CAD
|
B:B6N501
|
3.7
|
74.6
|
1.0
|
OD1
|
B:ASN292
|
3.9
|
47.6
|
1.0
|
CAX
|
B:B6N501
|
4.1
|
74.2
|
1.0
|
CAE
|
B:B6N501
|
4.2
|
72.4
|
1.0
|
CG
|
B:ASP307
|
4.2
|
63.9
|
1.0
|
NAY
|
B:B6N501
|
4.4
|
76.1
|
1.0
|
CB
|
B:ASP307
|
4.5
|
53.6
|
1.0
|
FBD
|
B:B6N501
|
4.7
|
72.3
|
1.0
|
CE2
|
B:PHE170
|
4.7
|
50.1
|
1.0
|
CBB
|
B:B6N501
|
4.8
|
73.5
|
1.0
|
CZ
|
B:PHE170
|
5.0
|
48.1
|
1.0
|
|
Fluorine binding site 9 out
of 16 in 6eis
Go back to
Fluorine Binding Sites List in 6eis
Fluorine binding site 9 out
of 16 in the DYRK1A in Complex with Jwc-055
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of DYRK1A in Complex with Jwc-055 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F501
b:64.8
occ:1.00
|
FBC
|
C:B6N501
|
0.0
|
64.8
|
1.0
|
CBB
|
C:B6N501
|
1.3
|
63.6
|
1.0
|
FBE
|
C:B6N501
|
2.1
|
68.5
|
1.0
|
FBD
|
C:B6N501
|
2.2
|
61.0
|
1.0
|
CAD
|
C:B6N501
|
2.2
|
52.7
|
1.0
|
NAH
|
C:B6N501
|
2.8
|
52.9
|
1.0
|
CAE
|
C:B6N501
|
2.8
|
50.4
|
1.0
|
CAV
|
C:B6N501
|
2.9
|
54.9
|
1.0
|
CAU
|
C:B6N501
|
3.1
|
50.4
|
1.0
|
CAT
|
C:B6N501
|
3.2
|
46.2
|
1.0
|
CB
|
C:VAL173
|
3.2
|
38.5
|
1.0
|
CG1
|
C:VAL173
|
3.3
|
38.4
|
1.0
|
CAC
|
C:B6N501
|
3.3
|
45.4
|
1.0
|
CG2
|
C:ILE165
|
3.4
|
42.0
|
1.0
|
CG2
|
C:VAL173
|
3.5
|
38.2
|
1.0
|
CAI
|
C:B6N501
|
3.5
|
58.5
|
1.0
|
CAM
|
C:B6N501
|
3.7
|
58.0
|
1.0
|
CAP
|
C:B6N501
|
4.0
|
47.5
|
1.0
|
OAJ
|
C:B6N501
|
4.1
|
60.6
|
1.0
|
CB
|
C:ILE165
|
4.1
|
43.9
|
1.0
|
CAF
|
C:B6N501
|
4.2
|
48.6
|
1.0
|
CAS
|
C:B6N501
|
4.2
|
48.1
|
1.0
|
N
|
C:GLY166
|
4.2
|
46.8
|
1.0
|
CAK
|
C:B6N501
|
4.3
|
61.1
|
1.0
|
CAL
|
C:B6N501
|
4.3
|
60.7
|
1.0
|
CA
|
C:GLY166
|
4.4
|
48.0
|
1.0
|
CAN
|
C:B6N501
|
4.5
|
56.3
|
1.0
|
CAB
|
C:B6N501
|
4.5
|
47.3
|
1.0
|
NAO
|
C:B6N501
|
4.6
|
53.1
|
1.0
|
C
|
C:ILE165
|
4.6
|
49.3
|
1.0
|
CA
|
C:VAL173
|
4.6
|
44.5
|
1.0
|
CAX
|
C:B6N501
|
4.7
|
56.1
|
1.0
|
CAQ
|
C:B6N501
|
4.8
|
43.5
|
1.0
|
CAW
|
C:B6N501
|
4.8
|
54.6
|
1.0
|
CAG
|
C:B6N501
|
4.8
|
48.1
|
1.0
|
CAR
|
C:B6N501
|
4.9
|
44.1
|
1.0
|
O
|
C:VAL173
|
5.0
|
44.1
|
1.0
|
|
Fluorine binding site 10 out
of 16 in 6eis
Go back to
Fluorine Binding Sites List in 6eis
Fluorine binding site 10 out
of 16 in the DYRK1A in Complex with Jwc-055
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of DYRK1A in Complex with Jwc-055 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F501
b:61.0
occ:1.00
|
FBD
|
C:B6N501
|
0.0
|
61.0
|
1.0
|
CBB
|
C:B6N501
|
1.3
|
63.6
|
1.0
|
FBE
|
C:B6N501
|
2.2
|
68.5
|
1.0
|
FBC
|
C:B6N501
|
2.2
|
64.8
|
1.0
|
CAD
|
C:B6N501
|
2.2
|
52.7
|
1.0
|
OAJ
|
C:B6N501
|
2.9
|
60.6
|
1.0
|
CAI
|
C:B6N501
|
2.9
|
58.5
|
1.0
|
CAE
|
C:B6N501
|
2.9
|
50.4
|
1.0
|
NAH
|
C:B6N501
|
3.0
|
52.9
|
1.0
|
CAC
|
C:B6N501
|
3.2
|
45.4
|
1.0
|
CA
|
C:GLY166
|
3.3
|
48.0
|
1.0
|
CG2
|
C:ILE165
|
3.7
|
42.0
|
1.0
|
N
|
C:GLY166
|
3.7
|
46.8
|
1.0
|
CAK
|
C:B6N501
|
3.7
|
61.1
|
1.0
|
O
|
C:HOH633
|
3.7
|
58.5
|
1.0
|
CAV
|
C:B6N501
|
3.8
|
54.9
|
1.0
|
C
|
C:ILE165
|
4.0
|
49.3
|
1.0
|
O
|
C:ILE165
|
4.0
|
54.8
|
1.0
|
CAF
|
C:B6N501
|
4.2
|
48.6
|
1.0
|
C
|
C:GLY166
|
4.3
|
48.1
|
1.0
|
CAL
|
C:B6N501
|
4.4
|
60.7
|
1.0
|
CAB
|
C:B6N501
|
4.4
|
47.3
|
1.0
|
CAM
|
C:B6N501
|
4.4
|
58.0
|
1.0
|
CAU
|
C:B6N501
|
4.6
|
50.4
|
1.0
|
CB
|
C:ILE165
|
4.6
|
43.9
|
1.0
|
CAT
|
C:B6N501
|
4.8
|
46.2
|
1.0
|
N
|
C:LYS167
|
4.8
|
53.1
|
1.0
|
CAG
|
C:B6N501
|
4.8
|
48.1
|
1.0
|
CB
|
C:VAL173
|
4.8
|
38.5
|
1.0
|
O
|
C:HOH637
|
4.9
|
68.4
|
1.0
|
O
|
C:GLY166
|
4.9
|
49.6
|
1.0
|
|
Reference:
A.Czarna,
J.Wang,
D.Zelencova,
Y.Liu,
X.Deng,
H.G.Choi,
T.Zhang,
W.Zhou,
J.W.Chang,
H.Kildalsen,
O.M.Seternes,
N.S.Gray,
R.A.Engh,
U.Rothweiler.
Novel Scaffolds For Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem. V. 61 7560 2018.
ISSN: ISSN 1520-4804
PubMed: 30095246
DOI: 10.1021/ACS.JMEDCHEM.7B01847
Page generated: Thu Aug 1 19:35:36 2024
|