Chlorine in PDB 5x1w: PKM2 in Complex with Compound 5
Enzymatic activity of PKM2 in Complex with Compound 5
All present enzymatic activity of PKM2 in Complex with Compound 5:
2.7.1.40;
Protein crystallography data
The structure of PKM2 in Complex with Compound 5, PDB code: 5x1w
was solved by
Y.Matsui,
H.Hanzawa,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
20.00 /
3.00
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
80.823,
153.486,
94.207,
90.00,
103.52,
90.00
|
|
R / Rfree (%)
|
23.7 /
29
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the PKM2 in Complex with Compound 5
(pdb code 5x1w). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the
PKM2 in Complex with Compound 5, PDB code: 5x1w:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 5x1w
Go back to
Chlorine Binding Sites List in 5x1w
Chlorine binding site 1 out
of 8 in the PKM2 in Complex with Compound 5
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of PKM2 in Complex with Compound 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl601
b:31.4
occ:1.00
|
CL1
|
B:7Y0601
|
0.0
|
31.4
|
1.0
|
|
C15
|
B:7Y0601
|
1.7
|
32.3
|
1.0
|
|
C5
|
B:7Y0601
|
2.7
|
31.8
|
1.0
|
|
C17
|
B:7Y0601
|
2.7
|
32.3
|
1.0
|
|
CL3
|
B:7Y0601
|
3.1
|
32.0
|
1.0
|
|
OE1
|
B:GLU397
|
3.1
|
39.6
|
1.0
|
|
CD1
|
A:PHE26
|
3.6
|
39.7
|
1.0
|
|
CB
|
A:PHE26
|
3.7
|
40.0
|
1.0
|
|
CD
|
B:GLU397
|
3.7
|
39.9
|
1.0
|
|
N
|
A:LEU27
|
3.8
|
40.8
|
1.0
|
|
C1
|
B:7Y0601
|
3.9
|
31.5
|
1.0
|
|
CD1
|
B:LEU394
|
4.0
|
33.4
|
1.0
|
|
C11
|
B:7Y0601
|
4.0
|
32.5
|
1.0
|
|
CG
|
A:PHE26
|
4.0
|
39.8
|
1.0
|
|
OE2
|
B:GLU397
|
4.1
|
40.2
|
1.0
|
|
CB
|
A:LEU27
|
4.2
|
40.7
|
1.0
|
|
CA
|
B:LEU394
|
4.2
|
33.6
|
1.0
|
|
C
|
A:PHE26
|
4.3
|
40.7
|
1.0
|
|
CA
|
A:LEU27
|
4.3
|
40.7
|
1.0
|
|
CG
|
B:GLN393
|
4.4
|
34.0
|
1.0
|
|
C3
|
B:7Y0601
|
4.5
|
31.8
|
1.0
|
|
CA
|
A:PHE26
|
4.5
|
40.6
|
1.0
|
|
CB
|
B:LEU394
|
4.6
|
33.5
|
1.0
|
|
CE1
|
A:PHE26
|
4.6
|
39.1
|
1.0
|
|
N
|
B:LEU394
|
4.7
|
33.7
|
1.0
|
|
CB
|
B:GLU397
|
4.7
|
39.1
|
1.0
|
|
CG
|
B:GLU397
|
4.7
|
39.7
|
1.0
|
|
NE2
|
B:GLN393
|
4.7
|
34.1
|
1.0
|
|
CD
|
B:GLN393
|
4.8
|
34.0
|
1.0
|
|
CG
|
B:LEU394
|
4.9
|
33.4
|
1.0
|
|
CD1
|
A:LEU27
|
5.0
|
40.1
|
1.0
|
|
N
|
A:PHE26
|
5.0
|
41.2
|
1.0
|
|
C
|
B:GLN393
|
5.0
|
33.9
|
1.0
|
|
O
|
B:GLN393
|
5.0
|
33.9
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 5x1w
Go back to
Chlorine Binding Sites List in 5x1w
Chlorine binding site 2 out
of 8 in the PKM2 in Complex with Compound 5
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of PKM2 in Complex with Compound 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl601
b:36.7
occ:1.00
|
CL2
|
B:7Y0601
|
0.0
|
36.7
|
1.0
|
|
C16
|
B:7Y0601
|
1.7
|
35.8
|
1.0
|
|
C6
|
B:7Y0601
|
2.7
|
35.3
|
1.0
|
|
C18
|
B:7Y0601
|
2.7
|
35.4
|
1.0
|
|
CL4
|
B:7Y0601
|
3.1
|
36.9
|
1.0
|
|
OE1
|
A:GLU397
|
3.2
|
37.2
|
1.0
|
|
CD1
|
B:PHE26
|
3.6
|
33.8
|
1.0
|
|
CB
|
B:PHE26
|
3.7
|
34.0
|
1.0
|
|
N
|
B:LEU27
|
3.8
|
34.3
|
1.0
|
|
CD1
|
A:LEU394
|
3.9
|
33.9
|
1.0
|
|
C2
|
B:7Y0601
|
3.9
|
34.2
|
1.0
|
|
C12
|
B:7Y0601
|
4.0
|
34.5
|
1.0
|
|
CD
|
A:GLU397
|
4.0
|
37.9
|
1.0
|
|
CG
|
B:PHE26
|
4.1
|
33.9
|
1.0
|
|
CB
|
B:LEU27
|
4.1
|
34.5
|
1.0
|
|
CA
|
B:LEU27
|
4.2
|
34.3
|
1.0
|
|
C
|
B:PHE26
|
4.3
|
34.1
|
1.0
|
|
CA
|
A:LEU394
|
4.3
|
35.4
|
1.0
|
|
C4
|
B:7Y0601
|
4.5
|
34.3
|
1.0
|
|
CA
|
B:PHE26
|
4.5
|
34.1
|
1.0
|
|
CB
|
A:LEU394
|
4.6
|
34.8
|
1.0
|
|
OE2
|
A:GLU397
|
4.6
|
38.2
|
1.0
|
|
CE1
|
B:PHE26
|
4.7
|
33.7
|
1.0
|
|
CB
|
A:GLU397
|
4.7
|
38.0
|
1.0
|
|
N
|
A:LEU394
|
4.8
|
36.0
|
1.0
|
|
CG
|
A:GLN393
|
4.9
|
36.0
|
1.0
|
|
CG
|
A:GLU397
|
4.9
|
38.4
|
1.0
|
|
CG
|
A:LEU394
|
4.9
|
34.2
|
1.0
|
|
O
|
B:PHE26
|
4.9
|
34.0
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 5x1w
Go back to
Chlorine Binding Sites List in 5x1w
Chlorine binding site 3 out
of 8 in the PKM2 in Complex with Compound 5
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of PKM2 in Complex with Compound 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl601
b:32.0
occ:1.00
|
CL3
|
B:7Y0601
|
0.0
|
32.0
|
1.0
|
|
C17
|
B:7Y0601
|
1.7
|
32.3
|
1.0
|
|
C15
|
B:7Y0601
|
2.7
|
32.3
|
1.0
|
|
C11
|
B:7Y0601
|
2.7
|
32.5
|
1.0
|
|
C21
|
B:7Y0601
|
3.1
|
32.7
|
1.0
|
|
CL1
|
B:7Y0601
|
3.1
|
31.4
|
1.0
|
|
O33
|
B:7Y0601
|
3.2
|
31.3
|
1.0
|
|
O
|
B:TYR390
|
3.6
|
33.6
|
1.0
|
|
CG
|
B:GLN393
|
3.7
|
34.0
|
1.0
|
|
CD
|
B:GLN393
|
3.9
|
34.0
|
1.0
|
|
N
|
B:LEU394
|
3.9
|
33.7
|
1.0
|
|
CB
|
B:GLN393
|
4.0
|
34.0
|
1.0
|
|
C5
|
B:7Y0601
|
4.0
|
31.8
|
1.0
|
|
C3
|
B:7Y0601
|
4.0
|
31.8
|
1.0
|
|
OE1
|
B:GLN393
|
4.0
|
34.0
|
1.0
|
|
C13
|
B:7Y0601
|
4.1
|
33.2
|
1.0
|
|
CB
|
B:LEU394
|
4.1
|
33.5
|
1.0
|
|
CB
|
B:TYR390
|
4.2
|
33.7
|
1.0
|
|
CE2
|
B:PHE26
|
4.2
|
33.7
|
1.0
|
|
CA
|
B:LEU394
|
4.2
|
33.6
|
1.0
|
|
CD2
|
B:PHE26
|
4.4
|
33.8
|
1.0
|
|
CD2
|
B:TYR390
|
4.5
|
33.9
|
1.0
|
|
C
|
B:GLN393
|
4.5
|
33.9
|
1.0
|
|
C1
|
B:7Y0601
|
4.5
|
31.5
|
1.0
|
|
CD1
|
A:PHE26
|
4.5
|
39.7
|
1.0
|
|
C
|
B:TYR390
|
4.6
|
33.6
|
1.0
|
|
NE2
|
B:GLN393
|
4.6
|
34.1
|
1.0
|
|
CG
|
B:TYR390
|
4.7
|
33.9
|
1.0
|
|
C9
|
B:7Y0601
|
4.7
|
33.4
|
1.0
|
|
CA
|
B:GLN393
|
4.8
|
34.0
|
1.0
|
|
CA
|
B:TYR390
|
4.9
|
33.7
|
1.0
|
|
CG
|
A:PHE26
|
5.0
|
39.8
|
1.0
|
|
CD1
|
B:LEU394
|
5.0
|
33.4
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 5x1w
Go back to
Chlorine Binding Sites List in 5x1w
Chlorine binding site 4 out
of 8 in the PKM2 in Complex with Compound 5
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of PKM2 in Complex with Compound 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl601
b:36.9
occ:1.00
|
CL4
|
B:7Y0601
|
0.0
|
36.9
|
1.0
|
|
C18
|
B:7Y0601
|
1.7
|
35.4
|
1.0
|
|
C16
|
B:7Y0601
|
2.7
|
35.8
|
1.0
|
|
C12
|
B:7Y0601
|
2.7
|
34.5
|
1.0
|
|
C22
|
B:7Y0601
|
3.1
|
33.8
|
1.0
|
|
CL2
|
B:7Y0601
|
3.1
|
36.7
|
1.0
|
|
O34
|
B:7Y0601
|
3.2
|
33.0
|
1.0
|
|
O
|
A:TYR390
|
3.7
|
38.4
|
1.0
|
|
CB
|
A:GLN393
|
3.9
|
36.5
|
1.0
|
|
N
|
A:LEU394
|
3.9
|
36.0
|
1.0
|
|
CG
|
A:GLN393
|
4.0
|
36.0
|
1.0
|
|
C6
|
B:7Y0601
|
4.0
|
35.3
|
1.0
|
|
C4
|
B:7Y0601
|
4.0
|
34.3
|
1.0
|
|
CB
|
A:LEU394
|
4.0
|
34.8
|
1.0
|
|
CD
|
A:GLN393
|
4.1
|
35.9
|
1.0
|
|
C14
|
B:7Y0601
|
4.1
|
33.0
|
1.0
|
|
CA
|
A:LEU394
|
4.2
|
35.4
|
1.0
|
|
OE1
|
A:GLN393
|
4.2
|
36.0
|
1.0
|
|
CE2
|
A:PHE26
|
4.3
|
39.1
|
1.0
|
|
CB
|
A:TYR390
|
4.4
|
37.9
|
1.0
|
|
C
|
A:GLN393
|
4.5
|
36.5
|
1.0
|
|
CD1
|
B:PHE26
|
4.5
|
33.8
|
1.0
|
|
C2
|
B:7Y0601
|
4.5
|
34.2
|
1.0
|
|
CD2
|
A:PHE26
|
4.5
|
39.4
|
1.0
|
|
NE2
|
A:GLN393
|
4.6
|
35.5
|
1.0
|
|
C
|
A:TYR390
|
4.7
|
38.2
|
1.0
|
|
CD2
|
A:TYR390
|
4.7
|
38.6
|
1.0
|
|
CA
|
A:GLN393
|
4.8
|
36.8
|
1.0
|
|
C10
|
B:7Y0601
|
4.8
|
32.1
|
1.0
|
|
CG
|
B:PHE26
|
4.9
|
33.9
|
1.0
|
|
CD1
|
A:LEU394
|
4.9
|
33.9
|
1.0
|
|
CE1
|
B:PHE26
|
5.0
|
33.7
|
1.0
|
|
CG
|
A:LEU394
|
5.0
|
34.2
|
1.0
|
|
CB
|
B:PHE26
|
5.0
|
34.0
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 5x1w
Go back to
Chlorine Binding Sites List in 5x1w
Chlorine binding site 5 out
of 8 in the PKM2 in Complex with Compound 5
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of PKM2 in Complex with Compound 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl601
b:29.4
occ:1.00
|
CL1
|
C:7Y0601
|
0.0
|
29.4
|
1.0
|
|
C15
|
C:7Y0601
|
1.7
|
29.8
|
1.0
|
|
C5
|
C:7Y0601
|
2.7
|
30.0
|
1.0
|
|
C17
|
C:7Y0601
|
2.7
|
30.0
|
1.0
|
|
CL3
|
C:7Y0601
|
3.1
|
30.6
|
1.0
|
|
OE1
|
D:GLU397
|
3.2
|
40.0
|
1.0
|
|
CD1
|
C:PHE26
|
3.6
|
36.0
|
1.0
|
|
CB
|
C:PHE26
|
3.7
|
36.9
|
1.0
|
|
CD
|
D:GLU397
|
3.8
|
40.5
|
1.0
|
|
N
|
C:LEU27
|
3.9
|
38.2
|
1.0
|
|
C11
|
C:7Y0601
|
4.0
|
30.0
|
1.0
|
|
C1
|
C:7Y0601
|
4.0
|
29.8
|
1.0
|
|
CG
|
C:PHE26
|
4.0
|
36.2
|
1.0
|
|
CD1
|
D:LEU394
|
4.1
|
34.3
|
1.0
|
|
CA
|
D:LEU394
|
4.2
|
35.2
|
1.0
|
|
C
|
C:PHE26
|
4.3
|
37.8
|
1.0
|
|
OE2
|
D:GLU397
|
4.3
|
40.9
|
1.0
|
|
CB
|
C:LEU27
|
4.4
|
38.8
|
1.0
|
|
CG
|
D:GLN393
|
4.4
|
34.6
|
1.0
|
|
CA
|
C:LEU27
|
4.4
|
38.5
|
1.0
|
|
C3
|
C:7Y0601
|
4.5
|
29.9
|
1.0
|
|
CA
|
C:PHE26
|
4.5
|
37.3
|
1.0
|
|
CB
|
D:LEU394
|
4.6
|
34.7
|
1.0
|
|
N
|
D:LEU394
|
4.6
|
35.0
|
1.0
|
|
CG
|
D:GLU397
|
4.6
|
40.6
|
1.0
|
|
CE1
|
C:PHE26
|
4.6
|
35.3
|
1.0
|
|
CB
|
D:GLU397
|
4.7
|
40.4
|
1.0
|
|
O
|
D:GLN393
|
4.9
|
35.5
|
1.0
|
|
C
|
D:GLN393
|
4.9
|
35.0
|
1.0
|
|
CG
|
D:LEU394
|
4.9
|
34.3
|
1.0
|
|
CD
|
D:GLN393
|
4.9
|
34.8
|
1.0
|
|
NE2
|
D:GLN393
|
5.0
|
34.9
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 5x1w
Go back to
Chlorine Binding Sites List in 5x1w
Chlorine binding site 6 out
of 8 in the PKM2 in Complex with Compound 5
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of PKM2 in Complex with Compound 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl601
b:41.0
occ:1.00
|
CL2
|
C:7Y0601
|
0.0
|
41.0
|
1.0
|
|
C16
|
C:7Y0601
|
1.7
|
40.0
|
1.0
|
|
C6
|
C:7Y0601
|
2.7
|
40.3
|
1.0
|
|
C18
|
C:7Y0601
|
2.7
|
38.4
|
1.0
|
|
CL4
|
C:7Y0601
|
3.1
|
36.8
|
1.0
|
|
OE1
|
C:GLU397
|
3.2
|
43.3
|
1.0
|
|
N
|
D:LEU27
|
3.6
|
37.5
|
1.0
|
|
CD1
|
D:PHE26
|
3.6
|
36.1
|
1.0
|
|
CB
|
D:PHE26
|
3.8
|
36.6
|
1.0
|
|
C2
|
C:7Y0601
|
4.0
|
39.9
|
1.0
|
|
C12
|
C:7Y0601
|
4.0
|
38.2
|
1.0
|
|
CD
|
C:GLU397
|
4.0
|
43.1
|
1.0
|
|
CB
|
D:LEU27
|
4.0
|
38.1
|
1.0
|
|
CD1
|
C:LEU394
|
4.0
|
36.2
|
1.0
|
|
CA
|
D:LEU27
|
4.1
|
37.7
|
1.0
|
|
CG
|
D:PHE26
|
4.1
|
36.0
|
1.0
|
|
C
|
D:PHE26
|
4.2
|
37.1
|
1.0
|
|
CA
|
C:LEU394
|
4.3
|
36.8
|
1.0
|
|
C4
|
C:7Y0601
|
4.5
|
38.5
|
1.0
|
|
CA
|
D:PHE26
|
4.5
|
37.1
|
1.0
|
|
OE2
|
C:GLU397
|
4.5
|
43.2
|
1.0
|
|
CB
|
C:LEU394
|
4.6
|
36.3
|
1.0
|
|
CE1
|
D:PHE26
|
4.7
|
35.3
|
1.0
|
|
CG
|
C:GLN393
|
4.7
|
34.9
|
1.0
|
|
N
|
C:LEU394
|
4.8
|
36.7
|
1.0
|
|
O
|
D:PHE26
|
4.8
|
36.9
|
1.0
|
|
CB
|
C:GLU397
|
4.8
|
41.6
|
1.0
|
|
CG
|
C:GLU397
|
4.9
|
42.5
|
1.0
|
|
CD1
|
D:LEU27
|
4.9
|
37.8
|
1.0
|
|
NE2
|
C:GLN393
|
4.9
|
34.8
|
1.0
|
|
N
|
D:PHE26
|
4.9
|
38.4
|
1.0
|
|
CG
|
D:LEU27
|
5.0
|
38.3
|
1.0
|
|
CG
|
C:LEU394
|
5.0
|
36.0
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 5x1w
Go back to
Chlorine Binding Sites List in 5x1w
Chlorine binding site 7 out
of 8 in the PKM2 in Complex with Compound 5
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of PKM2 in Complex with Compound 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl601
b:30.6
occ:1.00
|
CL3
|
C:7Y0601
|
0.0
|
30.6
|
1.0
|
|
C17
|
C:7Y0601
|
1.7
|
30.0
|
1.0
|
|
C15
|
C:7Y0601
|
2.7
|
29.8
|
1.0
|
|
C11
|
C:7Y0601
|
2.7
|
30.0
|
1.0
|
|
C21
|
C:7Y0601
|
3.1
|
29.9
|
1.0
|
|
CL1
|
C:7Y0601
|
3.1
|
29.4
|
1.0
|
|
O33
|
C:7Y0601
|
3.2
|
30.1
|
1.0
|
|
O
|
D:TYR390
|
3.7
|
33.8
|
1.0
|
|
CG
|
D:GLN393
|
3.8
|
34.6
|
1.0
|
|
N
|
D:LEU394
|
3.9
|
35.0
|
1.0
|
|
CB
|
D:GLN393
|
3.9
|
34.5
|
1.0
|
|
C5
|
C:7Y0601
|
4.0
|
30.0
|
1.0
|
|
C3
|
C:7Y0601
|
4.0
|
29.9
|
1.0
|
|
CE2
|
D:PHE26
|
4.1
|
34.9
|
1.0
|
|
CB
|
D:LEU394
|
4.1
|
34.7
|
1.0
|
|
C13
|
C:7Y0601
|
4.1
|
30.1
|
1.0
|
|
CA
|
D:LEU394
|
4.2
|
35.2
|
1.0
|
|
CD
|
D:GLN393
|
4.2
|
34.8
|
1.0
|
|
CB
|
D:TYR390
|
4.2
|
34.1
|
1.0
|
|
CD2
|
D:PHE26
|
4.3
|
35.4
|
1.0
|
|
OE1
|
D:GLN393
|
4.4
|
34.8
|
1.0
|
|
C
|
D:GLN393
|
4.4
|
35.0
|
1.0
|
|
C1
|
C:7Y0601
|
4.5
|
29.8
|
1.0
|
|
CD2
|
D:TYR390
|
4.5
|
34.5
|
1.0
|
|
CD1
|
C:PHE26
|
4.5
|
36.0
|
1.0
|
|
C
|
D:TYR390
|
4.7
|
33.9
|
1.0
|
|
CA
|
D:GLN393
|
4.7
|
34.9
|
1.0
|
|
CG
|
D:TYR390
|
4.8
|
34.4
|
1.0
|
|
C9
|
C:7Y0601
|
4.9
|
30.1
|
1.0
|
|
CG
|
C:PHE26
|
4.9
|
36.2
|
1.0
|
|
CA
|
D:TYR390
|
4.9
|
33.9
|
1.0
|
|
CE1
|
C:PHE26
|
4.9
|
35.3
|
1.0
|
|
NE2
|
D:GLN393
|
4.9
|
34.9
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 5x1w
Go back to
Chlorine Binding Sites List in 5x1w
Chlorine binding site 8 out
of 8 in the PKM2 in Complex with Compound 5
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of PKM2 in Complex with Compound 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl601
b:36.8
occ:1.00
|
CL4
|
C:7Y0601
|
0.0
|
36.8
|
1.0
|
|
C18
|
C:7Y0601
|
1.7
|
38.4
|
1.0
|
|
C16
|
C:7Y0601
|
2.7
|
40.0
|
1.0
|
|
C12
|
C:7Y0601
|
2.7
|
38.2
|
1.0
|
|
C22
|
C:7Y0601
|
3.1
|
37.1
|
1.0
|
|
CL2
|
C:7Y0601
|
3.1
|
41.0
|
1.0
|
|
O34
|
C:7Y0601
|
3.2
|
36.7
|
1.0
|
|
CG
|
C:GLN393
|
3.8
|
34.9
|
1.0
|
|
O
|
C:TYR390
|
3.9
|
35.1
|
1.0
|
|
N
|
C:LEU394
|
3.9
|
36.7
|
1.0
|
|
CD
|
C:GLN393
|
3.9
|
34.7
|
1.0
|
|
CB
|
C:GLN393
|
4.0
|
35.5
|
1.0
|
|
C6
|
C:7Y0601
|
4.0
|
40.3
|
1.0
|
|
C4
|
C:7Y0601
|
4.0
|
38.5
|
1.0
|
|
CB
|
C:LEU394
|
4.0
|
36.3
|
1.0
|
|
CA
|
C:LEU394
|
4.1
|
36.8
|
1.0
|
|
OE1
|
C:GLN393
|
4.1
|
34.6
|
1.0
|
|
C14
|
C:7Y0601
|
4.1
|
35.0
|
1.0
|
|
CE2
|
C:PHE26
|
4.2
|
35.2
|
1.0
|
|
CD1
|
D:PHE26
|
4.3
|
36.1
|
1.0
|
|
CB
|
C:TYR390
|
4.4
|
34.5
|
1.0
|
|
C
|
C:GLN393
|
4.5
|
36.5
|
1.0
|
|
C2
|
C:7Y0601
|
4.5
|
39.9
|
1.0
|
|
NE2
|
C:GLN393
|
4.5
|
34.8
|
1.0
|
|
CD2
|
C:PHE26
|
4.5
|
35.7
|
1.0
|
|
CD2
|
C:TYR390
|
4.6
|
35.0
|
1.0
|
|
CA
|
C:GLN393
|
4.8
|
36.2
|
1.0
|
|
CG
|
D:PHE26
|
4.8
|
36.0
|
1.0
|
|
C
|
C:TYR390
|
4.9
|
34.8
|
1.0
|
|
CE1
|
D:PHE26
|
4.9
|
35.3
|
1.0
|
|
CD1
|
C:LEU394
|
4.9
|
36.2
|
1.0
|
|
CB
|
D:PHE26
|
4.9
|
36.6
|
1.0
|
|
C8
|
C:7Y0601
|
5.0
|
33.3
|
1.0
|
|
CG
|
C:TYR390
|
5.0
|
34.8
|
1.0
|
|
CG
|
C:LEU394
|
5.0
|
36.0
|
1.0
|
|
Reference:
Y.Matsui,
I.Yasumatsu,
T.Asahi,
T.Kitamura,
K.Kanai,
O.Ubukata,
H.Hayasaka,
S.Takaishi,
H.Hanzawa,
S.Katakura.
Discovery and Structure-Guided Fragment-Linking of 4-(2,3-Dichlorobenzoyl)-1-Methyl-Pyrrole-2-Carboxamide As A Pyruvate Kinase M2 Activator Bioorg. Med. Chem. V. 25 3540 2017.
ISSN: ESSN 1464-3391
PubMed: 28511909
DOI: 10.1016/J.BMC.2017.05.004
Page generated: Fri Jul 26 20:45:29 2024
|
