Chlorine in PDB 4oq3: Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction
Protein crystallography data
The structure of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction, PDB code: 4oq3
was solved by
J.Kallen,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
20.00 /
2.30
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
33.814,
165.528,
34.236,
90.00,
95.06,
90.00
|
R / Rfree (%)
|
19.4 /
22.4
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction
(pdb code 4oq3). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the
Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction, PDB code: 4oq3:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 4oq3
Go back to
Chlorine Binding Sites List in 4oq3
Chlorine binding site 1 out
of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl201
b:6.6
occ:1.00
|
CL1
|
A:2V8201
|
0.0
|
6.6
|
1.0
|
C2
|
A:2V8201
|
1.8
|
3.8
|
1.0
|
C9
|
A:2V8201
|
2.7
|
4.3
|
1.0
|
C3
|
A:2V8201
|
2.8
|
4.2
|
1.0
|
CE1
|
A:PHE91
|
3.3
|
8.5
|
1.0
|
CZ
|
A:PHE91
|
3.4
|
8.4
|
1.0
|
CD1
|
A:ILE61
|
3.5
|
9.2
|
1.0
|
CD1
|
A:ILE99
|
4.0
|
6.0
|
1.0
|
C7
|
A:2V8201
|
4.0
|
4.6
|
1.0
|
C5
|
A:2V8201
|
4.1
|
4.4
|
1.0
|
CG2
|
A:ILE99
|
4.1
|
7.9
|
1.0
|
CE2
|
A:PHE86
|
4.3
|
13.7
|
1.0
|
CG1
|
A:ILE99
|
4.4
|
6.1
|
1.0
|
C6
|
A:2V8201
|
4.6
|
5.2
|
1.0
|
CD1
|
A:PHE91
|
4.6
|
8.5
|
1.0
|
CZ
|
A:PHE86
|
4.7
|
13.5
|
1.0
|
CG1
|
A:VAL93
|
4.7
|
6.4
|
1.0
|
CE2
|
A:PHE91
|
4.7
|
8.4
|
1.0
|
CB
|
A:ILE99
|
4.9
|
7.2
|
1.0
|
CG1
|
A:ILE61
|
5.0
|
10.6
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 4oq3
Go back to
Chlorine Binding Sites List in 4oq3
Chlorine binding site 2 out
of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl201
b:5.2
occ:1.00
|
CL2
|
A:2V8201
|
0.0
|
5.2
|
1.0
|
C23
|
A:2V8201
|
1.7
|
4.8
|
1.0
|
C21
|
A:2V8201
|
2.7
|
4.4
|
1.0
|
C24
|
A:2V8201
|
2.7
|
4.5
|
1.0
|
CA
|
A:HIS96
|
3.6
|
8.4
|
1.0
|
CG2
|
A:ILE99
|
3.6
|
7.9
|
1.0
|
CG
|
A:HIS96
|
3.6
|
8.7
|
1.0
|
CB
|
A:ILE99
|
3.6
|
7.2
|
1.0
|
CB
|
A:HIS96
|
3.7
|
8.1
|
1.0
|
O
|
A:HIS96
|
3.8
|
7.8
|
1.0
|
CD1
|
A:ILE99
|
3.8
|
6.0
|
1.0
|
CD2
|
A:LEU54
|
3.8
|
7.9
|
1.0
|
CD2
|
A:HIS96
|
3.8
|
9.2
|
1.0
|
C20
|
A:2V8201
|
4.0
|
3.6
|
1.0
|
CD1
|
A:TYR100
|
4.0
|
7.2
|
1.0
|
C26
|
A:2V8201
|
4.0
|
3.6
|
1.0
|
CE1
|
A:TYR100
|
4.0
|
5.8
|
1.0
|
ND1
|
A:HIS96
|
4.1
|
9.4
|
1.0
|
C
|
A:HIS96
|
4.2
|
8.1
|
1.0
|
CG1
|
A:ILE99
|
4.3
|
6.1
|
1.0
|
NE2
|
A:HIS96
|
4.4
|
9.3
|
1.0
|
C28
|
A:2V8201
|
4.5
|
2.5
|
1.0
|
CE1
|
A:HIS96
|
4.6
|
8.7
|
1.0
|
N
|
A:HIS96
|
4.7
|
8.5
|
1.0
|
CD1
|
A:LEU54
|
4.8
|
8.1
|
1.0
|
O
|
A:HOH323
|
4.9
|
18.2
|
1.0
|
CA
|
A:ILE99
|
4.9
|
7.1
|
1.0
|
N
|
A:TYR100
|
4.9
|
6.8
|
1.0
|
O
|
A:VAL93
|
4.9
|
8.0
|
1.0
|
CG
|
A:LEU54
|
5.0
|
7.9
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 4oq3
Go back to
Chlorine Binding Sites List in 4oq3
Chlorine binding site 3 out
of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl201
b:5.3
occ:1.00
|
CL1
|
B:2V8201
|
0.0
|
5.3
|
1.0
|
C2
|
B:2V8201
|
1.8
|
4.4
|
1.0
|
C9
|
B:2V8201
|
2.7
|
4.3
|
1.0
|
C3
|
B:2V8201
|
2.7
|
4.8
|
1.0
|
CD1
|
B:ILE61
|
3.5
|
8.1
|
1.0
|
CZ
|
B:PHE91
|
3.5
|
6.5
|
1.0
|
CE1
|
B:PHE91
|
3.5
|
5.1
|
1.0
|
CD1
|
B:ILE99
|
4.0
|
7.7
|
1.0
|
C7
|
B:2V8201
|
4.0
|
4.4
|
1.0
|
CG2
|
B:ILE99
|
4.0
|
6.5
|
1.0
|
C5
|
B:2V8201
|
4.1
|
4.9
|
1.0
|
CG1
|
B:ILE99
|
4.3
|
7.3
|
1.0
|
C6
|
B:2V8201
|
4.6
|
4.5
|
1.0
|
CG1
|
B:VAL93
|
4.6
|
6.9
|
1.0
|
CE2
|
B:PHE86
|
4.6
|
16.6
|
1.0
|
CE2
|
B:PHE91
|
4.8
|
6.7
|
1.0
|
CB
|
B:ILE99
|
4.8
|
7.1
|
1.0
|
CD1
|
B:PHE91
|
4.9
|
5.3
|
1.0
|
CG1
|
B:ILE61
|
4.9
|
7.5
|
1.0
|
CB
|
B:LEU57
|
5.0
|
3.9
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 4oq3
Go back to
Chlorine Binding Sites List in 4oq3
Chlorine binding site 4 out
of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl201
b:7.5
occ:1.00
|
CL2
|
B:2V8201
|
0.0
|
7.5
|
1.0
|
C23
|
B:2V8201
|
1.7
|
6.5
|
1.0
|
C21
|
B:2V8201
|
2.7
|
7.3
|
1.0
|
C24
|
B:2V8201
|
2.7
|
5.4
|
1.0
|
CD2
|
B:LEU54
|
3.5
|
9.5
|
1.0
|
CD2
|
B:HIS96
|
3.6
|
6.3
|
1.0
|
CB
|
B:ILE99
|
3.6
|
7.1
|
1.0
|
CG2
|
B:ILE99
|
3.7
|
6.5
|
1.0
|
CD1
|
B:ILE99
|
3.7
|
7.7
|
1.0
|
CG
|
B:HIS96
|
3.7
|
6.4
|
1.0
|
CA
|
B:HIS96
|
3.7
|
8.2
|
1.0
|
CB
|
B:HIS96
|
3.8
|
7.8
|
1.0
|
O
|
B:HIS96
|
3.8
|
8.0
|
1.0
|
CD1
|
B:TYR100
|
3.9
|
8.2
|
1.0
|
CE1
|
B:TYR100
|
3.9
|
8.1
|
1.0
|
C20
|
B:2V8201
|
4.0
|
6.6
|
1.0
|
C26
|
B:2V8201
|
4.0
|
6.4
|
1.0
|
CG1
|
B:ILE99
|
4.3
|
7.3
|
1.0
|
C
|
B:HIS96
|
4.3
|
7.9
|
1.0
|
NE2
|
B:HIS96
|
4.4
|
6.2
|
1.0
|
C28
|
B:2V8201
|
4.5
|
6.6
|
1.0
|
ND1
|
B:HIS96
|
4.6
|
4.8
|
1.0
|
N
|
B:TYR100
|
4.8
|
7.0
|
1.0
|
CG
|
B:LEU54
|
4.8
|
6.6
|
1.0
|
O
|
B:HOH320
|
4.8
|
18.0
|
1.0
|
CD1
|
B:LEU54
|
4.8
|
9.5
|
1.0
|
CA
|
B:ILE99
|
4.9
|
7.0
|
1.0
|
N
|
B:HIS96
|
4.9
|
9.1
|
1.0
|
CE1
|
B:HIS96
|
5.0
|
4.0
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 4oq3
Go back to
Chlorine Binding Sites List in 4oq3
Chlorine binding site 5 out
of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl201
b:8.9
occ:1.00
|
CL1
|
C:2V8201
|
0.0
|
8.9
|
1.0
|
C2
|
C:2V8201
|
1.8
|
6.4
|
1.0
|
C9
|
C:2V8201
|
2.7
|
6.7
|
1.0
|
C3
|
C:2V8201
|
2.8
|
5.9
|
1.0
|
CZ
|
C:PHE91
|
3.4
|
10.9
|
1.0
|
CD1
|
C:ILE61
|
3.4
|
9.8
|
1.0
|
CE1
|
C:PHE91
|
3.4
|
10.8
|
1.0
|
C7
|
C:2V8201
|
4.0
|
8.0
|
1.0
|
C5
|
C:2V8201
|
4.1
|
6.8
|
1.0
|
CD1
|
C:ILE99
|
4.1
|
4.6
|
1.0
|
CG2
|
C:ILE99
|
4.4
|
7.0
|
1.0
|
CG1
|
C:ILE99
|
4.4
|
5.9
|
1.0
|
CE2
|
C:PHE86
|
4.4
|
11.9
|
1.0
|
C6
|
C:2V8201
|
4.6
|
7.0
|
1.0
|
CE2
|
C:PHE91
|
4.7
|
11.1
|
1.0
|
CD1
|
C:PHE91
|
4.7
|
10.9
|
1.0
|
CZ
|
C:PHE86
|
4.9
|
11.6
|
1.0
|
CG1
|
C:ILE61
|
4.9
|
9.3
|
1.0
|
CG1
|
C:VAL93
|
5.0
|
9.5
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 4oq3
Go back to
Chlorine Binding Sites List in 4oq3
Chlorine binding site 6 out
of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl201
b:8.0
occ:1.00
|
CL2
|
C:2V8201
|
0.0
|
8.0
|
1.0
|
C23
|
C:2V8201
|
1.7
|
5.3
|
1.0
|
C24
|
C:2V8201
|
2.7
|
7.0
|
1.0
|
C21
|
C:2V8201
|
2.7
|
4.7
|
1.0
|
CG2
|
C:ILE99
|
3.2
|
7.0
|
1.0
|
CB
|
C:ILE99
|
3.6
|
7.6
|
1.0
|
CD1
|
C:ILE99
|
3.8
|
4.6
|
1.0
|
CD2
|
C:LEU54
|
3.8
|
11.7
|
1.0
|
CA
|
C:HIS96
|
3.8
|
11.3
|
1.0
|
O
|
C:HIS96
|
3.8
|
11.1
|
1.0
|
CG
|
C:HIS96
|
3.9
|
11.6
|
1.0
|
CD1
|
C:TYR100
|
4.0
|
9.8
|
1.0
|
CE1
|
C:TYR100
|
4.0
|
10.8
|
1.0
|
C20
|
C:2V8201
|
4.0
|
5.9
|
1.0
|
C26
|
C:2V8201
|
4.0
|
7.6
|
1.0
|
CB
|
C:HIS96
|
4.0
|
11.6
|
1.0
|
CD2
|
C:HIS96
|
4.1
|
11.7
|
1.0
|
CG1
|
C:ILE99
|
4.2
|
5.9
|
1.0
|
CD1
|
C:LEU54
|
4.3
|
12.6
|
1.0
|
ND1
|
C:HIS96
|
4.3
|
12.2
|
1.0
|
C
|
C:HIS96
|
4.3
|
10.9
|
1.0
|
C28
|
C:2V8201
|
4.5
|
7.5
|
1.0
|
NE2
|
C:HIS96
|
4.6
|
11.9
|
1.0
|
CE1
|
C:HIS96
|
4.7
|
12.7
|
1.0
|
CG
|
C:LEU54
|
4.7
|
11.7
|
1.0
|
CA
|
C:ILE99
|
4.9
|
7.7
|
1.0
|
N
|
C:HIS96
|
4.9
|
11.5
|
1.0
|
N
|
C:TYR100
|
4.9
|
7.3
|
1.0
|
O
|
C:HOH321
|
4.9
|
24.4
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 4oq3
Go back to
Chlorine Binding Sites List in 4oq3
Chlorine binding site 7 out
of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl201
b:11.6
occ:1.00
|
CL1
|
D:2V8201
|
0.0
|
11.6
|
1.0
|
C2
|
D:2V8201
|
1.8
|
10.2
|
1.0
|
C9
|
D:2V8201
|
2.7
|
8.8
|
1.0
|
C3
|
D:2V8201
|
2.8
|
9.4
|
1.0
|
CD1
|
D:ILE61
|
3.4
|
9.5
|
1.0
|
CE1
|
D:PHE91
|
3.5
|
6.6
|
1.0
|
CD1
|
D:ILE99
|
3.7
|
5.4
|
1.0
|
CZ
|
D:PHE91
|
3.8
|
6.7
|
1.0
|
C7
|
D:2V8201
|
4.0
|
10.1
|
1.0
|
C5
|
D:2V8201
|
4.1
|
8.8
|
1.0
|
CG1
|
D:ILE99
|
4.2
|
5.6
|
1.0
|
CG2
|
D:ILE99
|
4.2
|
4.0
|
1.0
|
CE2
|
D:PHE86
|
4.4
|
20.5
|
1.0
|
CG1
|
D:VAL93
|
4.6
|
3.3
|
1.0
|
C6
|
D:2V8201
|
4.6
|
9.6
|
1.0
|
CZ
|
D:PHE86
|
4.7
|
19.4
|
1.0
|
CD1
|
D:PHE91
|
4.8
|
6.8
|
1.0
|
CB
|
D:ILE99
|
4.9
|
6.0
|
1.0
|
CG1
|
D:ILE61
|
4.9
|
9.1
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 4oq3
Go back to
Chlorine Binding Sites List in 4oq3
Chlorine binding site 8 out
of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl201
b:5.4
occ:1.00
|
CL2
|
D:2V8201
|
0.0
|
5.4
|
1.0
|
C23
|
D:2V8201
|
1.7
|
5.4
|
1.0
|
C21
|
D:2V8201
|
2.7
|
6.3
|
1.0
|
C24
|
D:2V8201
|
2.7
|
6.0
|
1.0
|
CD2
|
D:LEU54
|
3.6
|
14.8
|
1.0
|
CG2
|
D:ILE99
|
3.7
|
4.0
|
1.0
|
CD2
|
D:HIS96
|
3.7
|
6.6
|
1.0
|
CB
|
D:ILE99
|
3.7
|
6.0
|
1.0
|
O
|
D:HIS96
|
3.8
|
5.7
|
1.0
|
CD1
|
D:TYR100
|
3.8
|
8.9
|
1.0
|
CE1
|
D:TYR100
|
3.9
|
7.8
|
1.0
|
CG
|
D:HIS96
|
3.9
|
6.1
|
1.0
|
CA
|
D:HIS96
|
3.9
|
6.3
|
1.0
|
CD1
|
D:ILE99
|
3.9
|
5.4
|
1.0
|
C20
|
D:2V8201
|
4.0
|
6.0
|
1.0
|
CB
|
D:HIS96
|
4.0
|
6.0
|
1.0
|
C26
|
D:2V8201
|
4.0
|
5.8
|
1.0
|
C
|
D:HIS96
|
4.4
|
6.1
|
1.0
|
CG1
|
D:ILE99
|
4.4
|
5.6
|
1.0
|
NE2
|
D:HIS96
|
4.5
|
5.6
|
1.0
|
CD1
|
D:LEU54
|
4.5
|
13.5
|
1.0
|
C28
|
D:2V8201
|
4.5
|
6.5
|
1.0
|
ND1
|
D:HIS96
|
4.7
|
5.7
|
1.0
|
CG
|
D:LEU54
|
4.7
|
13.2
|
1.0
|
N
|
D:TYR100
|
4.9
|
6.7
|
1.0
|
CE1
|
D:HIS96
|
5.0
|
6.1
|
1.0
|
CA
|
D:ILE99
|
5.0
|
6.2
|
1.0
|
|
Reference:
A.Vaupel,
G.Bold,
A.De Pover,
T.Stachyra-Valat,
J.Hergovich-Lisztwan,
J.Kallen,
K.Masuya,
P.Furet.
Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53-MDM2 Interaction. Bioorg.Med.Chem.Lett. V. 24 2110 2014.
ISSN: ISSN 0960-894X
PubMed: 24704029
DOI: 10.1016/J.BMCL.2014.03.039
Page generated: Thu Jul 25 23:32:42 2024
|