Potassium in PDB 5k0b: Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole
Enzymatic activity of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole
All present enzymatic activity of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole:
2.1.1.6;
Protein crystallography data
The structure of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole, PDB code: 5k0b
was solved by
A.Ehler,
R.M.Rodriguez-Sarmiento,
M.G.Rudolph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
48.09 /
2.36
|
Space group
|
P 61
|
Cell size a, b, c (Å), α, β, γ (°)
|
222.095,
222.095,
123.085,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
15.5 /
19.5
|
Other elements in 5k0b:
The structure of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole also contains other interesting chemical elements:
Potassium Binding Sites:
The binding sites of Potassium atom in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole
(pdb code 5k0b). This binding sites where shown within
5.0 Angstroms radius around Potassium atom.
In total 8 binding sites of Potassium where determined in the
Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole, PDB code: 5k0b:
Jump to Potassium binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Potassium binding site 1 out
of 8 in 5k0b
Go back to
Potassium Binding Sites List in 5k0b
Potassium binding site 1 out
of 8 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole
Mono view
Stereo pair view
|
A full contact list of Potassium with other atoms in the K binding
site number 1 of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:K305
b:47.6
occ:1.00
|
O
|
A:PHE189
|
2.5
|
28.0
|
1.0
|
O
|
A:SER186
|
2.6
|
33.9
|
1.0
|
OH
|
F:TYR197
|
2.7
|
55.9
|
1.0
|
O
|
A:ARG184
|
2.8
|
30.5
|
1.0
|
O
|
A:VAL183
|
2.8
|
30.7
|
1.0
|
O
|
A:HOH473
|
2.8
|
39.9
|
1.0
|
C
|
A:ARG184
|
3.3
|
28.2
|
1.0
|
CA
|
A:ARG184
|
3.6
|
25.1
|
1.0
|
C
|
A:SER186
|
3.7
|
33.9
|
1.0
|
C
|
A:PHE189
|
3.7
|
30.9
|
1.0
|
CZ
|
F:TYR197
|
3.8
|
52.0
|
1.0
|
O
|
F:HOH428
|
3.8
|
32.3
|
1.0
|
C
|
A:VAL183
|
3.8
|
32.8
|
1.0
|
N
|
A:ARG184
|
4.2
|
28.7
|
1.0
|
N
|
A:SER186
|
4.2
|
34.5
|
1.0
|
N
|
A:GLY185
|
4.3
|
31.3
|
1.0
|
SG
|
A:CYS191
|
4.3
|
32.9
|
1.0
|
C
|
A:GLY185
|
4.3
|
33.8
|
1.0
|
CE1
|
F:TYR197
|
4.5
|
44.0
|
1.0
|
CA
|
A:SER187
|
4.5
|
35.2
|
1.0
|
CA
|
A:PHE189
|
4.5
|
29.1
|
1.0
|
N
|
A:PHE189
|
4.5
|
29.8
|
1.0
|
N
|
A:SER187
|
4.5
|
34.3
|
1.0
|
CA
|
A:SER186
|
4.6
|
31.3
|
1.0
|
CE2
|
F:TYR197
|
4.6
|
55.5
|
1.0
|
CB
|
A:PHE189
|
4.6
|
24.1
|
1.0
|
O
|
A:GLY185
|
4.6
|
34.2
|
1.0
|
N
|
A:GLU190
|
4.7
|
29.5
|
1.0
|
CA
|
A:GLU190
|
4.8
|
31.0
|
1.0
|
CA
|
A:GLY185
|
4.8
|
28.0
|
1.0
|
CB
|
A:ARG184
|
4.9
|
28.1
|
1.0
|
N
|
A:CYS191
|
4.9
|
31.1
|
1.0
|
|
Potassium binding site 2 out
of 8 in 5k0b
Go back to
Potassium Binding Sites List in 5k0b
Potassium binding site 2 out
of 8 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole
Mono view
Stereo pair view
|
A full contact list of Potassium with other atoms in the K binding
site number 2 of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:K306
b:53.8
occ:1.00
|
O
|
F:SER186
|
2.5
|
34.7
|
1.0
|
O
|
F:HOH496
|
2.6
|
36.3
|
1.0
|
O
|
F:PHE189
|
2.6
|
34.1
|
1.0
|
OH
|
A:TYR197
|
2.6
|
53.2
|
1.0
|
O
|
F:VAL183
|
2.7
|
24.4
|
1.0
|
O
|
F:ARG184
|
2.7
|
31.3
|
1.0
|
C
|
F:ARG184
|
3.2
|
25.4
|
1.0
|
CA
|
F:ARG184
|
3.4
|
28.8
|
1.0
|
C
|
F:SER186
|
3.6
|
30.0
|
1.0
|
CZ
|
A:TYR197
|
3.6
|
51.8
|
1.0
|
C
|
F:VAL183
|
3.7
|
27.7
|
1.0
|
C
|
F:PHE189
|
3.7
|
33.4
|
1.0
|
O
|
F:HOH431
|
3.8
|
35.8
|
1.0
|
N
|
F:SER186
|
4.0
|
28.3
|
1.0
|
CE2
|
A:TYR197
|
4.0
|
45.5
|
1.0
|
N
|
F:ARG184
|
4.1
|
28.2
|
1.0
|
N
|
F:GLY185
|
4.2
|
30.6
|
1.0
|
SG
|
F:CYS191
|
4.3
|
31.7
|
1.0
|
O
|
A:HOH433
|
4.3
|
44.2
|
1.0
|
C
|
F:GLY185
|
4.3
|
28.4
|
1.0
|
CA
|
F:SER186
|
4.3
|
30.0
|
1.0
|
N
|
F:PHE189
|
4.4
|
26.0
|
1.0
|
CA
|
F:PHE189
|
4.4
|
30.5
|
1.0
|
CB
|
F:PHE189
|
4.5
|
28.3
|
1.0
|
N
|
F:SER187
|
4.5
|
28.4
|
1.0
|
CA
|
F:SER187
|
4.6
|
33.4
|
1.0
|
CB
|
F:ARG184
|
4.7
|
26.1
|
1.0
|
O
|
F:GLY185
|
4.7
|
38.1
|
1.0
|
CE1
|
A:TYR197
|
4.7
|
53.0
|
1.0
|
N
|
F:GLU190
|
4.7
|
29.0
|
1.0
|
CA
|
F:GLY185
|
4.8
|
27.6
|
1.0
|
CA
|
F:GLU190
|
4.9
|
30.7
|
1.0
|
N
|
F:CYS191
|
5.0
|
27.6
|
1.0
|
|
Potassium binding site 3 out
of 8 in 5k0b
Go back to
Potassium Binding Sites List in 5k0b
Potassium binding site 3 out
of 8 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole
Mono view
Stereo pair view
|
A full contact list of Potassium with other atoms in the K binding
site number 3 of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:K306
b:50.1
occ:1.00
|
O
|
B:SER186
|
2.5
|
34.1
|
1.0
|
O
|
B:PHE189
|
2.5
|
36.9
|
1.0
|
OH
|
G:TYR197
|
2.6
|
48.1
|
1.0
|
O
|
B:HOH511
|
2.6
|
41.1
|
1.0
|
O
|
B:ARG184
|
2.7
|
34.7
|
1.0
|
O
|
B:VAL183
|
2.7
|
29.1
|
1.0
|
C
|
B:ARG184
|
3.1
|
33.5
|
1.0
|
CA
|
B:ARG184
|
3.5
|
27.3
|
1.0
|
CZ
|
G:TYR197
|
3.6
|
47.2
|
1.0
|
C
|
B:SER186
|
3.6
|
33.5
|
1.0
|
C
|
B:PHE189
|
3.7
|
40.2
|
1.0
|
C
|
B:VAL183
|
3.8
|
32.3
|
1.0
|
O
|
B:HOH408
|
3.9
|
31.5
|
1.0
|
O
|
G:HOH413
|
4.0
|
53.5
|
1.0
|
CE1
|
G:TYR197
|
4.0
|
38.9
|
1.0
|
N
|
B:SER186
|
4.0
|
34.3
|
1.0
|
N
|
B:GLY185
|
4.1
|
35.7
|
1.0
|
N
|
B:ARG184
|
4.1
|
28.4
|
1.0
|
C
|
B:GLY185
|
4.2
|
35.3
|
1.0
|
SG
|
B:CYS191
|
4.3
|
34.4
|
1.0
|
CA
|
B:PHE189
|
4.3
|
36.6
|
1.0
|
N
|
B:PHE189
|
4.3
|
31.7
|
1.0
|
CA
|
B:SER186
|
4.4
|
33.3
|
1.0
|
CB
|
B:PHE189
|
4.4
|
30.1
|
1.0
|
N
|
B:SER187
|
4.5
|
32.6
|
1.0
|
CA
|
B:SER187
|
4.6
|
40.4
|
1.0
|
CA
|
B:GLY185
|
4.6
|
30.2
|
1.0
|
CE2
|
G:TYR197
|
4.7
|
51.2
|
1.0
|
O
|
B:GLY185
|
4.7
|
31.0
|
1.0
|
N
|
B:GLU190
|
4.7
|
39.8
|
1.0
|
O
|
G:HOH402
|
4.7
|
51.6
|
1.0
|
CB
|
B:ARG184
|
4.8
|
29.2
|
1.0
|
CA
|
B:GLU190
|
4.8
|
39.1
|
1.0
|
C
|
B:SER187
|
5.0
|
42.0
|
1.0
|
|
Potassium binding site 4 out
of 8 in 5k0b
Go back to
Potassium Binding Sites List in 5k0b
Potassium binding site 4 out
of 8 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole
Mono view
Stereo pair view
|
A full contact list of Potassium with other atoms in the K binding
site number 4 of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:K308
b:55.4
occ:1.00
|
O
|
G:SER186
|
2.5
|
45.1
|
1.0
|
O
|
G:HOH464
|
2.6
|
39.0
|
1.0
|
O
|
G:PHE189
|
2.6
|
45.3
|
1.0
|
OH
|
B:TYR197
|
2.7
|
64.6
|
1.0
|
O
|
G:ARG184
|
2.8
|
42.8
|
1.0
|
O
|
G:VAL183
|
2.8
|
49.7
|
1.0
|
C
|
G:ARG184
|
3.3
|
46.1
|
1.0
|
CA
|
G:ARG184
|
3.6
|
38.4
|
1.0
|
C
|
G:PHE189
|
3.7
|
47.0
|
1.0
|
C
|
G:SER186
|
3.7
|
54.5
|
1.0
|
CZ
|
B:TYR197
|
3.8
|
55.6
|
1.0
|
O
|
G:HOH415
|
3.8
|
36.7
|
1.0
|
C
|
G:VAL183
|
3.9
|
44.0
|
1.0
|
N
|
G:GLY185
|
4.2
|
46.4
|
1.0
|
N
|
G:ARG184
|
4.2
|
39.5
|
1.0
|
N
|
G:SER186
|
4.2
|
54.7
|
1.0
|
SG
|
G:CYS191
|
4.3
|
43.9
|
1.0
|
C
|
G:GLY185
|
4.3
|
44.8
|
1.0
|
CA
|
G:PHE189
|
4.5
|
46.4
|
1.0
|
CE1
|
B:TYR197
|
4.5
|
51.3
|
1.0
|
N
|
G:GLU190
|
4.5
|
50.5
|
1.0
|
CA
|
G:SER186
|
4.6
|
54.1
|
1.0
|
CA
|
G:SER187
|
4.6
|
49.6
|
1.0
|
N
|
G:SER187
|
4.6
|
49.0
|
1.0
|
CE2
|
B:TYR197
|
4.6
|
56.9
|
1.0
|
N
|
G:PHE189
|
4.6
|
50.0
|
1.0
|
CB
|
G:PHE189
|
4.6
|
41.7
|
1.0
|
CA
|
G:GLU190
|
4.6
|
48.0
|
1.0
|
O
|
G:GLY185
|
4.6
|
58.1
|
1.0
|
CA
|
G:GLY185
|
4.7
|
43.0
|
1.0
|
N
|
G:CYS191
|
4.8
|
46.1
|
1.0
|
CB
|
G:ARG184
|
4.9
|
36.9
|
1.0
|
|
Potassium binding site 5 out
of 8 in 5k0b
Go back to
Potassium Binding Sites List in 5k0b
Potassium binding site 5 out
of 8 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole
Mono view
Stereo pair view
|
A full contact list of Potassium with other atoms in the K binding
site number 5 of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:K307
b:55.1
occ:1.00
|
O
|
C:SER186
|
2.6
|
55.0
|
1.0
|
O2
|
C:PO4306
|
2.7
|
94.0
|
1.0
|
O
|
C:PHE189
|
2.7
|
46.8
|
1.0
|
O
|
C:ARG184
|
2.8
|
46.1
|
1.0
|
O
|
C:VAL183
|
3.0
|
47.4
|
1.0
|
O4
|
C:PO4306
|
3.0
|
0.3
|
1.0
|
C
|
C:ARG184
|
3.4
|
45.3
|
1.0
|
P
|
C:PO4306
|
3.4
|
99.2
|
1.0
|
C
|
C:SER186
|
3.6
|
48.6
|
1.0
|
C
|
C:PHE189
|
3.8
|
46.6
|
1.0
|
CA
|
C:ARG184
|
3.8
|
41.3
|
1.0
|
N
|
C:SER186
|
3.9
|
48.2
|
1.0
|
C
|
C:VAL183
|
4.0
|
43.6
|
1.0
|
O
|
C:HOH407
|
4.2
|
51.4
|
1.0
|
C
|
C:GLY185
|
4.2
|
44.2
|
1.0
|
N
|
C:GLY185
|
4.2
|
48.1
|
1.0
|
O1
|
C:PO4306
|
4.2
|
95.4
|
1.0
|
CA
|
C:SER186
|
4.3
|
45.6
|
1.0
|
N
|
C:ARG184
|
4.4
|
42.8
|
1.0
|
N
|
C:SER187
|
4.5
|
50.1
|
1.0
|
CA
|
C:PHE189
|
4.6
|
43.0
|
1.0
|
N
|
C:PHE189
|
4.6
|
44.6
|
1.0
|
O3
|
C:PO4306
|
4.6
|
0.9
|
1.0
|
CA
|
C:SER187
|
4.7
|
55.0
|
1.0
|
CA
|
C:GLY185
|
4.7
|
43.8
|
1.0
|
CB
|
C:PHE189
|
4.7
|
42.9
|
1.0
|
O
|
C:GLY185
|
4.7
|
45.0
|
1.0
|
SG
|
C:CYS191
|
4.7
|
45.7
|
1.0
|
N
|
C:GLU190
|
4.8
|
50.7
|
1.0
|
CA
|
C:GLU190
|
4.9
|
44.8
|
1.0
|
|
Potassium binding site 6 out
of 8 in 5k0b
Go back to
Potassium Binding Sites List in 5k0b
Potassium binding site 6 out
of 8 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole
Mono view
Stereo pair view
|
A full contact list of Potassium with other atoms in the K binding
site number 6 of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:K306
b:0.4
occ:1.00
|
O
|
D:ARG184
|
2.7
|
84.4
|
1.0
|
O
|
D:PHE189
|
3.1
|
82.7
|
1.0
|
O
|
D:SER186
|
3.6
|
86.0
|
1.0
|
C
|
D:ARG184
|
3.6
|
85.0
|
1.0
|
O
|
D:VAL183
|
3.8
|
74.3
|
1.0
|
CA
|
D:ARG184
|
3.9
|
79.9
|
1.0
|
CA
|
D:GLU190
|
4.0
|
88.2
|
1.0
|
C
|
D:PHE189
|
4.1
|
85.9
|
1.0
|
N
|
D:CYS191
|
4.2
|
76.1
|
1.0
|
SG
|
D:CYS191
|
4.4
|
86.0
|
1.0
|
N
|
D:GLU190
|
4.5
|
85.8
|
1.0
|
C
|
D:GLU190
|
4.6
|
78.7
|
1.0
|
C
|
D:SER186
|
4.7
|
91.4
|
1.0
|
C
|
D:VAL183
|
4.7
|
77.1
|
1.0
|
N
|
D:GLY185
|
4.8
|
86.7
|
1.0
|
N
|
D:ARG184
|
4.8
|
78.2
|
1.0
|
CB
|
D:CYS191
|
4.8
|
72.4
|
1.0
|
CB
|
D:ARG184
|
5.0
|
74.0
|
1.0
|
CG
|
D:GLU190
|
5.0
|
0.4
|
1.0
|
|
Potassium binding site 7 out
of 8 in 5k0b
Go back to
Potassium Binding Sites List in 5k0b
Potassium binding site 7 out
of 8 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole
Mono view
Stereo pair view
|
A full contact list of Potassium with other atoms in the K binding
site number 7 of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:K307
b:68.3
occ:1.00
|
O
|
E:PHE189
|
2.7
|
60.8
|
1.0
|
O
|
E:ARG184
|
2.7
|
79.1
|
1.0
|
O
|
E:SER186
|
2.8
|
71.8
|
1.0
|
O
|
E:HOH437
|
3.0
|
58.6
|
1.0
|
O
|
E:VAL183
|
3.1
|
60.4
|
1.0
|
C
|
E:ARG184
|
3.2
|
69.4
|
1.0
|
CA
|
E:ARG184
|
3.7
|
58.4
|
1.0
|
C
|
E:SER186
|
3.8
|
75.3
|
1.0
|
C
|
E:PHE189
|
3.9
|
62.5
|
1.0
|
N
|
E:SER186
|
4.0
|
64.4
|
1.0
|
N
|
E:GLY185
|
4.0
|
64.4
|
1.0
|
C
|
E:VAL183
|
4.1
|
61.2
|
1.0
|
C
|
E:GLY185
|
4.2
|
66.4
|
1.0
|
N
|
E:ARG184
|
4.4
|
60.2
|
1.0
|
CA
|
E:SER186
|
4.5
|
66.9
|
1.0
|
CA
|
E:GLY185
|
4.5
|
62.3
|
1.0
|
O
|
E:GLY185
|
4.6
|
71.2
|
1.0
|
N
|
E:SER187
|
4.7
|
81.3
|
1.0
|
SG
|
E:CYS191
|
4.7
|
62.9
|
1.0
|
CA
|
E:GLU190
|
4.8
|
69.0
|
1.0
|
CA
|
E:PHE189
|
4.8
|
64.3
|
1.0
|
N
|
E:GLU190
|
4.8
|
61.8
|
1.0
|
N
|
E:PHE189
|
4.9
|
64.4
|
1.0
|
CA
|
E:SER187
|
4.9
|
81.8
|
1.0
|
CB
|
E:PHE189
|
4.9
|
60.4
|
1.0
|
CB
|
E:ARG184
|
4.9
|
47.0
|
1.0
|
|
Potassium binding site 8 out
of 8 in 5k0b
Go back to
Potassium Binding Sites List in 5k0b
Potassium binding site 8 out
of 8 in the Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole
Mono view
Stereo pair view
|
A full contact list of Potassium with other atoms in the K binding
site number 8 of Crystal Structure of Comt in Complex with 2,4-Dimethyl-5-[3-(1- Phenylethyl)-1H-Pyrazol-5-Yl]-1,3-Thiazole within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:K306
b:57.4
occ:1.00
|
O
|
H:PHE189
|
2.5
|
52.3
|
1.0
|
O
|
H:SER186
|
2.6
|
55.3
|
1.0
|
O
|
H:VAL183
|
2.9
|
54.6
|
1.0
|
O
|
H:ARG184
|
2.9
|
49.9
|
1.0
|
O
|
H:HOH448
|
3.0
|
44.1
|
1.0
|
C
|
H:ARG184
|
3.5
|
46.0
|
1.0
|
C
|
H:SER186
|
3.6
|
50.7
|
1.0
|
C
|
H:PHE189
|
3.7
|
54.0
|
1.0
|
N
|
H:SER186
|
3.9
|
47.6
|
1.0
|
CA
|
H:ARG184
|
3.9
|
40.9
|
1.0
|
C
|
H:VAL183
|
4.0
|
47.2
|
1.0
|
N
|
H:GLY185
|
4.3
|
45.6
|
1.0
|
CA
|
H:SER186
|
4.3
|
47.3
|
1.0
|
C
|
H:GLY185
|
4.4
|
49.2
|
1.0
|
CA
|
H:PHE189
|
4.5
|
50.2
|
1.0
|
N
|
H:ARG184
|
4.5
|
40.8
|
1.0
|
N
|
H:PHE189
|
4.5
|
49.5
|
1.0
|
SG
|
H:CYS191
|
4.6
|
51.7
|
1.0
|
N
|
H:GLU190
|
4.6
|
55.1
|
1.0
|
N
|
H:SER187
|
4.6
|
50.6
|
1.0
|
CB
|
H:PHE189
|
4.7
|
45.2
|
1.0
|
CA
|
H:GLU190
|
4.7
|
52.4
|
1.0
|
CA
|
H:GLY185
|
4.7
|
43.0
|
1.0
|
OE1
|
H:GLU190
|
4.8
|
0.5
|
1.0
|
CA
|
H:SER187
|
4.8
|
52.4
|
1.0
|
N
|
H:CYS191
|
4.9
|
46.2
|
1.0
|
|
Reference:
C.Lerner,
R.Jakob-Roetne,
B.Buettelmann,
A.Ehler,
M.Rudolph,
R.M.Rodriguez Sarmiento.
Design of Potent and Druglike Nonphenolic Inhibitors For Catechol O-Methyltransferase Derived From A Fragment Screening Approach Targeting the S-Adenosyl-L-Methionine Pocket. J. Med. Chem. V. 59 10163 2016.
ISSN: ISSN 1520-4804
PubMed: 27685665
DOI: 10.1021/ACS.JMEDCHEM.6B00927
Page generated: Mon Aug 12 13:58:26 2024
|