Chlorine in PDB 8pwc: Crystal Structure of MDM2 with Brigimadlin
Enzymatic activity of Crystal Structure of MDM2 with Brigimadlin
All present enzymatic activity of Crystal Structure of MDM2 with Brigimadlin:
2.3.2.27;
Protein crystallography data
The structure of Crystal Structure of MDM2 with Brigimadlin, PDB code: 8pwc
was solved by
G.Bader,
B.Wolkerstorfer,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
41.60 /
1.46
|
|
Space group
|
P 32
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
83.207,
83.207,
42.056,
90,
90,
120
|
|
R / Rfree (%)
|
19.9 /
22.6
|
Other elements in 8pwc:
The structure of Crystal Structure of MDM2 with Brigimadlin also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of MDM2 with Brigimadlin
(pdb code 8pwc). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the
Crystal Structure of MDM2 with Brigimadlin, PDB code: 8pwc:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
Chlorine binding site 1 out
of 6 in 8pwc
Go back to
Chlorine Binding Sites List in 8pwc
Chlorine binding site 1 out
of 6 in the Crystal Structure of MDM2 with Brigimadlin
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of MDM2 with Brigimadlin within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl201
b:20.8
occ:1.00
|
CL12
|
A:G7I201
|
0.0
|
20.8
|
1.0
|
|
C4
|
A:G7I201
|
1.7
|
18.8
|
1.0
|
|
C3
|
A:G7I201
|
2.7
|
17.9
|
1.0
|
|
C5
|
A:G7I201
|
2.7
|
17.6
|
1.0
|
|
H3
|
A:G7I201
|
2.8
|
18.0
|
1.0
|
|
H5
|
A:G7I201
|
2.8
|
17.7
|
1.0
|
|
HB3
|
A:LEU57
|
2.9
|
18.4
|
1.0
|
|
HZ
|
A:PHE86
|
2.9
|
25.0
|
1.0
|
|
HD11
|
A:ILE61
|
3.2
|
21.3
|
1.0
|
|
HD13
|
A:LEU57
|
3.2
|
22.5
|
1.0
|
|
HD12
|
A:LEU57
|
3.3
|
22.5
|
1.0
|
|
HG21
|
A:ILE99
|
3.3
|
20.9
|
1.0
|
|
HE2
|
A:PHE86
|
3.4
|
26.7
|
1.0
|
|
HB2
|
A:LEU57
|
3.4
|
18.4
|
1.0
|
|
HD11
|
A:ILE103
|
3.5
|
20.9
|
1.0
|
|
HD23
|
A:LEU54
|
3.5
|
24.0
|
1.0
|
|
CB
|
A:LEU57
|
3.6
|
18.4
|
1.0
|
|
CD1
|
A:LEU57
|
3.7
|
22.5
|
1.0
|
|
HG23
|
A:ILE99
|
3.7
|
20.9
|
1.0
|
|
CZ
|
A:PHE86
|
3.8
|
25.0
|
1.0
|
|
C8
|
A:G7I201
|
4.0
|
17.8
|
1.0
|
|
C6
|
A:G7I201
|
4.0
|
17.9
|
1.0
|
|
CE2
|
A:PHE86
|
4.0
|
26.7
|
1.0
|
|
HD11
|
A:LEU82
|
4.0
|
28.8
|
1.0
|
|
CG2
|
A:ILE99
|
4.0
|
20.9
|
1.0
|
|
HD12
|
A:ILE61
|
4.0
|
21.3
|
1.0
|
|
CD1
|
A:ILE61
|
4.1
|
21.3
|
1.0
|
|
HZ
|
A:PHE91
|
4.1
|
24.8
|
1.0
|
|
CG
|
A:LEU57
|
4.3
|
20.4
|
1.0
|
|
CD2
|
A:LEU54
|
4.3
|
24.0
|
1.0
|
|
HD22
|
A:LEU54
|
4.4
|
24.0
|
1.0
|
|
HD13
|
A:ILE99
|
4.4
|
21.5
|
1.0
|
|
C7
|
A:G7I201
|
4.5
|
17.5
|
1.0
|
|
HG22
|
A:ILE99
|
4.5
|
20.8
|
1.0
|
|
HD21
|
A:LEU82
|
4.5
|
27.8
|
1.0
|
|
HD13
|
A:ILE61
|
4.5
|
21.2
|
1.0
|
|
CD1
|
A:ILE103
|
4.5
|
21.0
|
1.0
|
|
HA
|
A:LEU54
|
4.5
|
16.9
|
1.0
|
|
HE1
|
A:PHE91
|
4.6
|
24.4
|
1.0
|
|
HD22
|
A:LEU57
|
4.6
|
22.0
|
1.0
|
|
HD21
|
A:LEU54
|
4.6
|
24.0
|
1.0
|
|
CZ
|
A:PHE91
|
4.7
|
24.7
|
1.0
|
|
HD11
|
A:LEU57
|
4.7
|
22.5
|
1.0
|
|
C
|
A:LEU57
|
4.8
|
17.7
|
1.0
|
|
HG12
|
A:ILE99
|
4.8
|
20.1
|
1.0
|
|
CA
|
A:LEU57
|
4.8
|
17.8
|
1.0
|
|
H6
|
A:G7I201
|
4.8
|
17.9
|
1.0
|
|
CE1
|
A:PHE91
|
4.9
|
24.4
|
1.0
|
|
HD12
|
A:ILE103
|
4.9
|
20.9
|
1.0
|
|
O
|
A:LEU57
|
4.9
|
18.5
|
1.0
|
|
CE1
|
A:PHE86
|
5.0
|
25.0
|
1.0
|
|
HG13
|
A:ILE61
|
5.0
|
21.3
|
1.0
|
|
Chlorine binding site 2 out
of 6 in 8pwc
Go back to
Chlorine Binding Sites List in 8pwc
Chlorine binding site 2 out
of 6 in the Crystal Structure of MDM2 with Brigimadlin
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Crystal Structure of MDM2 with Brigimadlin within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl201
b:20.8
occ:1.00
|
CL19
|
A:G7I201
|
0.0
|
20.8
|
1.0
|
|
C15
|
A:G7I201
|
1.7
|
18.2
|
1.0
|
|
C14
|
A:G7I201
|
2.7
|
18.2
|
1.0
|
|
C16
|
A:G7I201
|
2.7
|
16.4
|
1.0
|
|
H16
|
A:G7I201
|
2.9
|
16.4
|
1.0
|
|
F21
|
A:G7I201
|
2.9
|
19.8
|
1.0
|
|
HA
|
A:HIS96
|
2.9
|
18.9
|
1.0
|
|
HE1
|
A:TYR100
|
2.9
|
19.5
|
1.0
|
|
HD13
|
A:LEU54
|
2.9
|
28.5
|
1.0
|
|
HB3
|
A:HIS96
|
2.9
|
19.0
|
1.0
|
|
HD22
|
A:LEU54
|
3.0
|
24.0
|
1.0
|
|
HD21
|
A:LEU54
|
3.0
|
24.0
|
1.0
|
|
HD1
|
A:TYR100
|
3.1
|
20.6
|
1.0
|
|
HB
|
A:ILE99
|
3.2
|
20.0
|
1.0
|
|
CD2
|
A:LEU54
|
3.5
|
24.0
|
1.0
|
|
CG
|
A:HIS96
|
3.5
|
18.9
|
1.0
|
|
CB
|
A:HIS96
|
3.5
|
19.1
|
1.0
|
|
HG22
|
A:ILE99
|
3.5
|
20.8
|
1.0
|
|
HG21
|
A:ILE99
|
3.6
|
20.9
|
1.0
|
|
HD12
|
A:ILE99
|
3.7
|
21.4
|
1.0
|
|
CA
|
A:HIS96
|
3.7
|
19.0
|
1.0
|
|
CE1
|
A:TYR100
|
3.7
|
19.5
|
1.0
|
|
CD1
|
A:TYR100
|
3.7
|
20.6
|
1.0
|
|
O
|
A:HIS96
|
3.8
|
19.6
|
1.0
|
|
CD1
|
A:LEU54
|
3.8
|
28.5
|
1.0
|
|
HD11
|
A:LEU54
|
3.8
|
28.5
|
1.0
|
|
CD2
|
A:HIS96
|
3.8
|
19.5
|
1.0
|
|
CG2
|
A:ILE99
|
3.9
|
20.9
|
1.0
|
|
ND1
|
A:HIS96
|
3.9
|
21.0
|
1.0
|
|
C17
|
A:G7I201
|
4.0
|
16.9
|
1.0
|
|
CB
|
A:ILE99
|
4.0
|
20.1
|
1.0
|
|
C13
|
A:G7I201
|
4.0
|
16.4
|
1.0
|
|
HD2
|
A:HIS96
|
4.1
|
19.5
|
1.0
|
|
HD13
|
A:ILE99
|
4.1
|
21.5
|
1.0
|
|
C
|
A:HIS96
|
4.2
|
18.7
|
1.0
|
|
CG
|
A:LEU54
|
4.2
|
23.5
|
1.0
|
|
CD1
|
A:ILE99
|
4.3
|
21.5
|
1.0
|
|
NE2
|
A:HIS96
|
4.4
|
21.0
|
1.0
|
|
HD23
|
A:LEU54
|
4.4
|
24.0
|
1.0
|
|
HG13
|
A:ILE19
|
4.4
|
23.6
|
1.0
|
|
CE1
|
A:HIS96
|
4.4
|
20.8
|
1.0
|
|
H
|
A:TYR100
|
4.4
|
20.6
|
1.0
|
|
C18
|
A:G7I201
|
4.5
|
16.5
|
1.0
|
|
HB2
|
A:HIS96
|
4.5
|
19.0
|
1.0
|
|
O
|
A:HOH329
|
4.6
|
25.6
|
1.0
|
|
HD12
|
A:LEU54
|
4.7
|
28.5
|
1.0
|
|
HB3
|
A:LEU54
|
4.7
|
18.5
|
1.0
|
|
CG1
|
A:ILE99
|
4.8
|
20.1
|
1.0
|
|
O
|
A:HOH323
|
4.8
|
28.2
|
1.0
|
|
H17
|
A:G7I201
|
4.9
|
17.1
|
1.0
|
|
N
|
A:HIS96
|
4.9
|
20.2
|
1.0
|
|
N
|
A:TYR100
|
4.9
|
20.6
|
1.0
|
|
CZ
|
A:TYR100
|
4.9
|
21.0
|
1.0
|
|
HG
|
A:LEU54
|
4.9
|
23.4
|
1.0
|
|
HG23
|
A:ILE99
|
5.0
|
20.9
|
1.0
|
|
HE2
|
A:HIS96
|
5.0
|
21.1
|
1.0
|
|
Chlorine binding site 3 out
of 6 in 8pwc
Go back to
Chlorine Binding Sites List in 8pwc
Chlorine binding site 3 out
of 6 in the Crystal Structure of MDM2 with Brigimadlin
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Crystal Structure of MDM2 with Brigimadlin within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl201
b:21.9
occ:1.00
|
CL12
|
B:G7I201
|
0.0
|
21.9
|
1.0
|
|
C4
|
B:G7I201
|
1.7
|
19.5
|
1.0
|
|
C3
|
B:G7I201
|
2.7
|
19.5
|
1.0
|
|
C5
|
B:G7I201
|
2.7
|
18.3
|
1.0
|
|
H3
|
B:G7I201
|
2.8
|
19.6
|
1.0
|
|
H5
|
B:G7I201
|
2.8
|
18.3
|
1.0
|
|
HB3
|
B:LEU57
|
2.9
|
19.2
|
1.0
|
|
HZ
|
B:PHE86
|
3.0
|
23.2
|
1.0
|
|
HD11
|
B:ILE61
|
3.1
|
23.1
|
1.0
|
|
HD12
|
B:LEU57
|
3.2
|
23.5
|
1.0
|
|
HE2
|
B:PHE86
|
3.3
|
25.1
|
1.0
|
|
HG21
|
B:ILE99
|
3.3
|
22.0
|
1.0
|
|
HB2
|
B:LEU57
|
3.4
|
19.2
|
1.0
|
|
HD11
|
B:ILE103
|
3.4
|
23.2
|
1.0
|
|
HD23
|
B:LEU54
|
3.4
|
21.8
|
1.0
|
|
HD13
|
B:LEU57
|
3.5
|
23.5
|
1.0
|
|
HG23
|
B:ILE99
|
3.6
|
21.9
|
1.0
|
|
CB
|
B:LEU57
|
3.6
|
19.2
|
1.0
|
|
CZ
|
B:PHE86
|
3.8
|
23.1
|
1.0
|
|
CD1
|
B:LEU57
|
3.8
|
23.5
|
1.0
|
|
CG2
|
B:ILE99
|
3.9
|
22.0
|
1.0
|
|
CE2
|
B:PHE86
|
3.9
|
25.1
|
1.0
|
|
HZ
|
B:PHE91
|
3.9
|
26.1
|
1.0
|
|
CD1
|
B:ILE61
|
3.9
|
23.1
|
1.0
|
|
HD12
|
B:ILE61
|
3.9
|
23.2
|
1.0
|
|
C8
|
B:G7I201
|
3.9
|
17.7
|
1.0
|
|
C6
|
B:G7I201
|
4.0
|
19.1
|
1.0
|
|
HD11
|
B:LEU82
|
4.0
|
31.2
|
1.0
|
|
HD21
|
B:LEU82
|
4.3
|
30.1
|
1.0
|
|
CD2
|
B:LEU54
|
4.3
|
21.8
|
1.0
|
|
HD22
|
B:LEU54
|
4.3
|
21.8
|
1.0
|
|
CG
|
B:LEU57
|
4.3
|
22.1
|
1.0
|
|
HG22
|
B:ILE99
|
4.3
|
21.9
|
1.0
|
|
HD13
|
B:ILE99
|
4.4
|
22.7
|
1.0
|
|
HD13
|
B:ILE61
|
4.4
|
23.2
|
1.0
|
|
C7
|
B:G7I201
|
4.5
|
17.9
|
1.0
|
|
HD21
|
B:LEU54
|
4.5
|
21.9
|
1.0
|
|
HA
|
B:LEU54
|
4.5
|
17.2
|
1.0
|
|
CZ
|
B:PHE91
|
4.5
|
26.1
|
1.0
|
|
HE1
|
B:PHE91
|
4.5
|
27.1
|
1.0
|
|
CD1
|
B:ILE103
|
4.5
|
23.2
|
1.0
|
|
HD22
|
B:LEU57
|
4.7
|
24.6
|
1.0
|
|
HG12
|
B:ILE99
|
4.7
|
22.2
|
1.0
|
|
HD11
|
B:LEU57
|
4.8
|
23.5
|
1.0
|
|
C
|
B:LEU57
|
4.8
|
19.3
|
1.0
|
|
CA
|
B:LEU57
|
4.8
|
18.9
|
1.0
|
|
H6
|
B:G7I201
|
4.8
|
19.1
|
1.0
|
|
CE1
|
B:PHE91
|
4.9
|
27.1
|
1.0
|
|
HG13
|
B:ILE103
|
4.9
|
21.2
|
1.0
|
|
HG13
|
B:ILE61
|
5.0
|
23.4
|
1.0
|
|
CE1
|
B:PHE86
|
5.0
|
23.2
|
1.0
|
|
O
|
B:LEU57
|
5.0
|
20.8
|
1.0
|
|
Chlorine binding site 4 out
of 6 in 8pwc
Go back to
Chlorine Binding Sites List in 8pwc
Chlorine binding site 4 out
of 6 in the Crystal Structure of MDM2 with Brigimadlin
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Crystal Structure of MDM2 with Brigimadlin within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl201
b:22.9
occ:1.00
|
CL19
|
B:G7I201
|
0.0
|
22.9
|
1.0
|
|
C15
|
B:G7I201
|
1.7
|
20.5
|
1.0
|
|
C14
|
B:G7I201
|
2.7
|
20.5
|
1.0
|
|
C16
|
B:G7I201
|
2.7
|
19.6
|
1.0
|
|
H16
|
B:G7I201
|
2.9
|
19.6
|
1.0
|
|
F21
|
B:G7I201
|
2.9
|
21.1
|
1.0
|
|
HA
|
B:HIS96
|
2.9
|
20.7
|
1.0
|
|
HE1
|
B:TYR100
|
2.9
|
21.9
|
1.0
|
|
HB3
|
B:HIS96
|
2.9
|
21.3
|
1.0
|
|
HD13
|
B:LEU54
|
3.0
|
26.3
|
1.0
|
|
HD22
|
B:LEU54
|
3.0
|
21.8
|
1.0
|
|
HB
|
B:ILE99
|
3.1
|
21.2
|
1.0
|
|
HD1
|
B:TYR100
|
3.1
|
22.9
|
1.0
|
|
HD21
|
B:LEU54
|
3.2
|
21.9
|
1.0
|
|
CB
|
B:HIS96
|
3.5
|
21.3
|
1.0
|
|
HD12
|
B:ILE99
|
3.5
|
22.7
|
1.0
|
|
CG
|
B:HIS96
|
3.5
|
19.8
|
1.0
|
|
HG21
|
B:ILE99
|
3.5
|
22.0
|
1.0
|
|
CD2
|
B:LEU54
|
3.6
|
21.8
|
1.0
|
|
HG22
|
B:ILE99
|
3.6
|
21.9
|
1.0
|
|
CA
|
B:HIS96
|
3.7
|
20.7
|
1.0
|
|
CE1
|
B:TYR100
|
3.7
|
21.9
|
1.0
|
|
O
|
B:HIS96
|
3.8
|
22.4
|
1.0
|
|
CD1
|
B:TYR100
|
3.8
|
22.9
|
1.0
|
|
CD1
|
B:LEU54
|
3.8
|
26.3
|
1.0
|
|
HD11
|
B:LEU54
|
3.8
|
26.3
|
1.0
|
|
CD2
|
B:HIS96
|
3.9
|
19.8
|
1.0
|
|
ND1
|
B:HIS96
|
3.9
|
21.7
|
1.0
|
|
CG2
|
B:ILE99
|
3.9
|
22.0
|
1.0
|
|
CB
|
B:ILE99
|
3.9
|
21.3
|
1.0
|
|
C17
|
B:G7I201
|
4.0
|
18.3
|
1.0
|
|
C13
|
B:G7I201
|
4.0
|
17.7
|
1.0
|
|
C
|
B:HIS96
|
4.2
|
21.1
|
1.0
|
|
HD2
|
B:HIS96
|
4.2
|
19.8
|
1.0
|
|
CG
|
B:LEU54
|
4.2
|
22.8
|
1.0
|
|
HD13
|
B:ILE99
|
4.3
|
22.7
|
1.0
|
|
CD1
|
B:ILE99
|
4.3
|
22.8
|
1.0
|
|
NE2
|
B:HIS96
|
4.4
|
19.9
|
1.0
|
|
HG13
|
B:ILE19
|
4.4
|
26.5
|
1.0
|
|
CE1
|
B:HIS96
|
4.4
|
20.9
|
1.0
|
|
H
|
B:TYR100
|
4.5
|
21.3
|
1.0
|
|
C18
|
B:G7I201
|
4.5
|
17.4
|
1.0
|
|
HD23
|
B:LEU54
|
4.5
|
21.8
|
1.0
|
|
HB2
|
B:HIS96
|
4.5
|
21.3
|
1.0
|
|
O
|
B:HOH342
|
4.6
|
27.1
|
1.0
|
|
CG1
|
B:ILE99
|
4.7
|
22.2
|
1.0
|
|
HB3
|
B:LEU54
|
4.7
|
18.4
|
1.0
|
|
HD12
|
B:LEU54
|
4.8
|
26.3
|
1.0
|
|
H17
|
B:G7I201
|
4.8
|
18.5
|
1.0
|
|
N
|
B:HIS96
|
4.9
|
22.0
|
1.0
|
|
O
|
B:HOH335
|
4.9
|
30.8
|
1.0
|
|
N
|
B:TYR100
|
4.9
|
21.2
|
1.0
|
|
HH
|
B:TYR100
|
4.9
|
25.1
|
1.0
|
|
HE2
|
B:HIS96
|
5.0
|
20.0
|
1.0
|
|
HG23
|
B:ILE99
|
5.0
|
21.9
|
1.0
|
|
CZ
|
B:TYR100
|
5.0
|
22.5
|
1.0
|
|
Chlorine binding site 5 out
of 6 in 8pwc
Go back to
Chlorine Binding Sites List in 8pwc
Chlorine binding site 5 out
of 6 in the Crystal Structure of MDM2 with Brigimadlin
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Crystal Structure of MDM2 with Brigimadlin within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl201
b:43.7
occ:0.86
|
CL12
|
C:G7I201
|
0.0
|
43.7
|
0.9
|
|
C4
|
C:G7I201
|
1.7
|
43.8
|
0.9
|
|
HD23
|
C:LEU57
|
2.6
|
59.7
|
1.0
|
|
C5
|
C:G7I201
|
2.7
|
43.7
|
0.9
|
|
C3
|
C:G7I201
|
2.7
|
44.1
|
0.9
|
|
HB3
|
C:LEU57
|
2.7
|
55.5
|
1.0
|
|
H3
|
C:G7I201
|
2.8
|
44.1
|
0.9
|
|
H5
|
C:G7I201
|
2.8
|
43.7
|
0.9
|
|
HZ
|
C:PHE86
|
2.9
|
71.3
|
1.0
|
|
HG21
|
C:ILE99
|
3.1
|
55.9
|
1.0
|
|
HE2
|
C:PHE86
|
3.3
|
71.8
|
1.0
|
|
HD11
|
C:ILE61
|
3.3
|
58.1
|
1.0
|
|
HD23
|
C:LEU54
|
3.3
|
52.5
|
1.0
|
|
HD11
|
C:ILE103
|
3.4
|
56.6
|
1.0
|
|
HB2
|
C:LEU57
|
3.4
|
55.5
|
1.0
|
|
CB
|
C:LEU57
|
3.5
|
55.5
|
1.0
|
|
HG23
|
C:ILE99
|
3.5
|
55.9
|
1.0
|
|
CD2
|
C:LEU57
|
3.6
|
59.7
|
1.0
|
|
CZ
|
C:PHE86
|
3.7
|
71.2
|
1.0
|
|
CG2
|
C:ILE99
|
3.8
|
55.9
|
1.0
|
|
HD22
|
C:LEU57
|
3.8
|
59.7
|
1.0
|
|
HD12
|
C:ILE61
|
3.8
|
58.1
|
1.0
|
|
CE2
|
C:PHE86
|
3.9
|
71.8
|
1.0
|
|
CG
|
C:LEU57
|
4.0
|
58.8
|
1.0
|
|
C8
|
C:G7I201
|
4.0
|
43.9
|
0.9
|
|
C6
|
C:G7I201
|
4.0
|
44.2
|
0.9
|
|
CD1
|
C:ILE61
|
4.0
|
58.1
|
1.0
|
|
HG
|
C:LEU57
|
4.0
|
58.8
|
1.0
|
|
HZ
|
C:PHE91
|
4.1
|
62.4
|
1.0
|
|
HD11
|
C:LEU82
|
4.1
|
71.4
|
1.0
|
|
HG22
|
C:ILE99
|
4.1
|
55.9
|
1.0
|
|
CD2
|
C:LEU54
|
4.2
|
52.5
|
1.0
|
|
HD22
|
C:LEU54
|
4.3
|
52.5
|
1.0
|
|
HA
|
C:LEU54
|
4.4
|
48.7
|
1.0
|
|
HD13
|
C:ILE99
|
4.4
|
56.8
|
1.0
|
|
HD21
|
C:LEU57
|
4.4
|
59.7
|
1.0
|
|
CD1
|
C:ILE103
|
4.4
|
56.6
|
1.0
|
|
HD13
|
C:ILE61
|
4.4
|
58.1
|
1.0
|
|
C7
|
C:G7I201
|
4.5
|
44.2
|
0.9
|
|
HD21
|
C:LEU54
|
4.5
|
52.5
|
1.0
|
|
HD21
|
C:LEU82
|
4.6
|
71.2
|
1.0
|
|
HE1
|
C:PHE91
|
4.6
|
62.7
|
1.0
|
|
CZ
|
C:PHE91
|
4.7
|
62.4
|
1.0
|
|
HG12
|
C:ILE99
|
4.7
|
56.0
|
1.0
|
|
HD13
|
C:ILE103
|
4.7
|
56.6
|
1.0
|
|
CA
|
C:LEU57
|
4.8
|
54.2
|
1.0
|
|
C
|
C:LEU57
|
4.8
|
54.8
|
1.0
|
|
H6
|
C:G7I201
|
4.8
|
44.2
|
0.9
|
|
HG13
|
C:ILE103
|
4.9
|
55.9
|
1.0
|
|
CE1
|
C:PHE91
|
4.9
|
62.7
|
1.0
|
|
CE1
|
C:PHE86
|
5.0
|
71.3
|
1.0
|
|
HG12
|
C:ILE103
|
5.0
|
55.9
|
1.0
|
|
Chlorine binding site 6 out
of 6 in 8pwc
Go back to
Chlorine Binding Sites List in 8pwc
Chlorine binding site 6 out
of 6 in the Crystal Structure of MDM2 with Brigimadlin
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Crystal Structure of MDM2 with Brigimadlin within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl201
b:46.1
occ:0.86
|
CL19
|
C:G7I201
|
0.0
|
46.1
|
0.9
|
|
C15
|
C:G7I201
|
1.7
|
45.0
|
0.9
|
|
C14
|
C:G7I201
|
2.7
|
44.4
|
0.9
|
|
C16
|
C:G7I201
|
2.7
|
44.7
|
0.9
|
|
H16
|
C:G7I201
|
2.9
|
44.7
|
0.9
|
|
HD21
|
C:LEU54
|
2.9
|
52.5
|
1.0
|
|
F21
|
C:G7I201
|
2.9
|
43.6
|
0.9
|
|
HE1
|
C:TYR100
|
2.9
|
51.8
|
1.0
|
|
HD22
|
C:LEU54
|
2.9
|
52.5
|
1.0
|
|
HA
|
C:HIS96
|
3.0
|
53.6
|
1.0
|
|
HB3
|
C:HIS96
|
3.0
|
52.2
|
1.0
|
|
HD13
|
C:LEU54
|
3.0
|
53.4
|
1.0
|
|
HD1
|
C:TYR100
|
3.1
|
50.7
|
1.0
|
|
HB
|
C:ILE99
|
3.2
|
55.5
|
1.0
|
|
CD2
|
C:LEU54
|
3.4
|
52.5
|
1.0
|
|
CG
|
C:HIS96
|
3.4
|
51.7
|
1.0
|
|
CB
|
C:HIS96
|
3.5
|
52.2
|
1.0
|
|
HG22
|
C:ILE99
|
3.6
|
55.9
|
1.0
|
|
HD12
|
C:ILE99
|
3.6
|
56.8
|
1.0
|
|
HD11
|
C:LEU54
|
3.6
|
53.4
|
1.0
|
|
CA
|
C:HIS96
|
3.7
|
53.6
|
1.0
|
|
CE1
|
C:TYR100
|
3.7
|
51.8
|
1.0
|
|
CD1
|
C:LEU54
|
3.7
|
53.4
|
1.0
|
|
O
|
C:HIS96
|
3.7
|
53.9
|
1.0
|
|
CD1
|
C:TYR100
|
3.8
|
50.7
|
1.0
|
|
HG21
|
C:ILE99
|
3.8
|
55.9
|
1.0
|
|
ND1
|
C:HIS96
|
3.8
|
52.2
|
1.0
|
|
CD2
|
C:HIS96
|
3.8
|
52.2
|
1.0
|
|
CG2
|
C:ILE99
|
4.0
|
55.9
|
1.0
|
|
C17
|
C:G7I201
|
4.0
|
44.2
|
0.9
|
|
C13
|
C:G7I201
|
4.0
|
44.7
|
0.9
|
|
CB
|
C:ILE99
|
4.0
|
55.5
|
1.0
|
|
CG
|
C:LEU54
|
4.1
|
51.5
|
1.0
|
|
HD2
|
C:HIS96
|
4.2
|
52.2
|
1.0
|
|
C
|
C:HIS96
|
4.2
|
54.0
|
1.0
|
|
HD23
|
C:LEU54
|
4.3
|
52.5
|
1.0
|
|
HG13
|
C:ILE19
|
4.4
|
59.6
|
1.0
|
|
CE1
|
C:HIS96
|
4.4
|
52.8
|
1.0
|
|
NE2
|
C:HIS96
|
4.4
|
52.8
|
1.0
|
|
CD1
|
C:ILE99
|
4.4
|
56.8
|
1.0
|
|
HD13
|
C:ILE99
|
4.4
|
56.8
|
1.0
|
|
H
|
C:TYR100
|
4.4
|
53.1
|
1.0
|
|
C18
|
C:G7I201
|
4.5
|
44.5
|
0.9
|
|
HB2
|
C:HIS96
|
4.5
|
52.2
|
1.0
|
|
HB3
|
C:LEU54
|
4.7
|
49.3
|
1.0
|
|
HD12
|
C:LEU54
|
4.7
|
53.4
|
1.0
|
|
CG1
|
C:ILE99
|
4.8
|
56.0
|
1.0
|
|
H17
|
C:G7I201
|
4.9
|
44.2
|
0.9
|
|
N
|
C:HIS96
|
4.9
|
54.8
|
1.0
|
|
N
|
C:TYR100
|
4.9
|
53.1
|
1.0
|
|
HG
|
C:LEU54
|
4.9
|
51.5
|
1.0
|
|
CZ
|
C:TYR100
|
5.0
|
52.4
|
1.0
|
|
Reference:
A.Gollner,
D.Rudolph,
U.Weyer-Czernilofsky,
R.Baumgartinger,
P.Jung,
H.Weinstabl,
J.Ramharter,
R.Grempler,
J.Quant,
J.Rinnenthal,
A.Perez Pitarch,
B.Golubovic,
D.Gerlach,
G.Bader,
K.Wetzel,
S.Otto,
C.Mandl,
G.Boehmelt,
D.B.Mcconnell,
N.Kraut,
P.Sini.
Discovery and Characterization of Brigimadlin, A Novel and Highly Potent MDM2-P53 Antagonist Suitable For Intermittent Dose Schedules. Mol.Cancer Ther. 2024.
ISSN: ESSN 1538-8514
PubMed: 39259562
DOI: 10.1158/1535-7163.MCT-23-0783
Page generated: Thu Oct 31 17:56:09 2024
|
