Fluorine in PDB 3tpx: Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor
Protein crystallography data
The structure of Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor, PDB code: 3tpx
was solved by
X.Wu,
M.Pazgier,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
20.00 /
1.80
|
Space group
|
C 2 2 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
70.532,
211.811,
45.327,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
19.8 /
23.1
|
Other elements in 3tpx:
The structure of Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor
(pdb code 3tpx). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the
Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor, PDB code: 3tpx:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
Fluorine binding site 1 out
of 9 in 3tpx
Go back to
Fluorine Binding Sites List in 3tpx
Fluorine binding site 1 out
of 9 in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F7
b:28.3
occ:1.00
|
F19
|
B:TDF7
|
0.0
|
28.3
|
1.0
|
C13
|
B:TDF7
|
1.3
|
27.2
|
1.0
|
F20
|
B:TDF7
|
2.1
|
29.0
|
1.0
|
F21
|
B:TDF7
|
2.1
|
29.5
|
1.0
|
CZ
|
B:TDF7
|
2.3
|
21.4
|
1.0
|
CE2
|
B:TDF7
|
3.0
|
24.9
|
1.0
|
CD1
|
A:ILE61
|
3.3
|
25.4
|
1.0
|
CE1
|
B:TDF7
|
3.4
|
26.3
|
1.0
|
CB
|
A:LEU57
|
3.4
|
22.7
|
1.0
|
CD1
|
A:LEU57
|
4.1
|
26.0
|
1.0
|
C
|
A:LEU57
|
4.2
|
25.6
|
1.0
|
CG
|
A:LEU57
|
4.3
|
24.9
|
1.0
|
CD2
|
B:TDF7
|
4.3
|
25.0
|
1.0
|
O
|
A:LEU57
|
4.4
|
23.9
|
1.0
|
CZ
|
A:PHE91
|
4.4
|
24.7
|
1.0
|
N
|
A:GLY58
|
4.5
|
25.4
|
1.0
|
CA
|
A:LEU57
|
4.5
|
24.7
|
1.0
|
CD1
|
B:TDF7
|
4.6
|
29.6
|
1.0
|
CE1
|
A:PHE91
|
4.6
|
27.2
|
1.0
|
CG1
|
A:ILE61
|
4.7
|
23.6
|
1.0
|
CE2
|
A:PHE86
|
4.7
|
23.9
|
1.0
|
CD2
|
A:LEU57
|
4.8
|
30.0
|
1.0
|
CZ
|
A:PHE86
|
4.9
|
26.6
|
1.0
|
CG2
|
A:ILE99
|
4.9
|
23.0
|
1.0
|
CG
|
B:TDF7
|
4.9
|
28.1
|
1.0
|
|
Fluorine binding site 2 out
of 9 in 3tpx
Go back to
Fluorine Binding Sites List in 3tpx
Fluorine binding site 2 out
of 9 in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F7
b:29.0
occ:1.00
|
F20
|
B:TDF7
|
0.0
|
29.0
|
1.0
|
C13
|
B:TDF7
|
1.3
|
27.2
|
1.0
|
F19
|
B:TDF7
|
2.1
|
28.3
|
1.0
|
F21
|
B:TDF7
|
2.2
|
29.5
|
1.0
|
CZ
|
B:TDF7
|
2.3
|
21.4
|
1.0
|
CE2
|
B:TDF7
|
2.8
|
24.9
|
1.0
|
CD2
|
A:LEU54
|
3.4
|
21.2
|
1.0
|
CE1
|
B:TDF7
|
3.5
|
26.3
|
1.0
|
CG2
|
A:ILE99
|
3.5
|
23.0
|
1.0
|
CD1
|
A:LEU57
|
3.8
|
26.0
|
1.0
|
CB
|
A:LEU57
|
4.1
|
22.7
|
1.0
|
CD2
|
B:TDF7
|
4.2
|
25.0
|
1.0
|
CD1
|
A:ILE103
|
4.3
|
27.1
|
1.0
|
CD1
|
B:DLE11
|
4.3
|
21.2
|
1.0
|
CG
|
A:LEU57
|
4.6
|
24.9
|
1.0
|
CD1
|
B:TDF7
|
4.7
|
29.6
|
1.0
|
CD2
|
B:DLE11
|
4.7
|
25.3
|
1.0
|
CG
|
B:DLE11
|
4.8
|
23.8
|
1.0
|
CG
|
A:LEU54
|
4.8
|
25.1
|
1.0
|
CB
|
A:ILE99
|
4.9
|
22.6
|
1.0
|
CG
|
B:TDF7
|
4.9
|
28.1
|
1.0
|
CA
|
A:LEU54
|
4.9
|
25.2
|
1.0
|
O
|
A:LEU54
|
4.9
|
25.6
|
1.0
|
CD1
|
A:ILE99
|
4.9
|
22.9
|
1.0
|
|
Fluorine binding site 3 out
of 9 in 3tpx
Go back to
Fluorine Binding Sites List in 3tpx
Fluorine binding site 3 out
of 9 in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F7
b:29.5
occ:1.00
|
F21
|
B:TDF7
|
0.0
|
29.5
|
1.0
|
C13
|
B:TDF7
|
1.4
|
27.2
|
1.0
|
F19
|
B:TDF7
|
2.1
|
28.3
|
1.0
|
F20
|
B:TDF7
|
2.2
|
29.0
|
1.0
|
CZ
|
B:TDF7
|
2.4
|
21.4
|
1.0
|
CE1
|
B:TDF7
|
2.8
|
26.3
|
1.0
|
CE1
|
A:PHE91
|
3.5
|
27.2
|
1.0
|
CD1
|
A:ILE99
|
3.5
|
22.9
|
1.0
|
CG2
|
A:ILE99
|
3.6
|
23.0
|
1.0
|
CE2
|
B:TDF7
|
3.7
|
24.9
|
1.0
|
CZ
|
A:PHE91
|
3.9
|
24.7
|
1.0
|
CG1
|
A:ILE99
|
4.0
|
22.0
|
1.0
|
CD1
|
B:TDF7
|
4.2
|
29.6
|
1.0
|
CB
|
A:ILE99
|
4.4
|
22.6
|
1.0
|
CD1
|
A:ILE61
|
4.5
|
25.4
|
1.0
|
CD2
|
B:DLE11
|
4.5
|
25.3
|
1.0
|
CD1
|
A:PHE91
|
4.6
|
24.3
|
1.0
|
CE2
|
A:PHE86
|
4.8
|
23.9
|
1.0
|
CD2
|
B:TDF7
|
4.8
|
25.0
|
1.0
|
CG1
|
A:VAL93
|
4.9
|
34.2
|
1.0
|
CD1
|
B:DLE11
|
5.0
|
21.2
|
1.0
|
|
Fluorine binding site 4 out
of 9 in 3tpx
Go back to
Fluorine Binding Sites List in 3tpx
Fluorine binding site 4 out
of 9 in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F7
b:30.0
occ:1.00
|
F19
|
D:TDF7
|
0.0
|
30.0
|
1.0
|
C13
|
D:TDF7
|
1.3
|
30.6
|
1.0
|
F21
|
D:TDF7
|
2.1
|
30.4
|
1.0
|
F20
|
D:TDF7
|
2.1
|
31.7
|
1.0
|
CZ
|
D:TDF7
|
2.3
|
28.9
|
1.0
|
CE2
|
D:TDF7
|
3.0
|
29.7
|
1.0
|
CD1
|
C:ILE61
|
3.2
|
29.7
|
1.0
|
CE1
|
D:TDF7
|
3.3
|
28.1
|
1.0
|
CB
|
C:LEU57
|
3.5
|
28.7
|
1.0
|
CD1
|
C:LEU57
|
4.1
|
29.3
|
1.0
|
CZ
|
C:PHE91
|
4.3
|
29.3
|
1.0
|
CG
|
C:LEU57
|
4.3
|
30.9
|
1.0
|
CD2
|
D:TDF7
|
4.3
|
29.1
|
1.0
|
C
|
C:LEU57
|
4.4
|
32.4
|
1.0
|
CG1
|
C:ILE61
|
4.5
|
32.3
|
1.0
|
CD1
|
D:TDF7
|
4.6
|
30.7
|
1.0
|
CE1
|
C:PHE91
|
4.6
|
30.8
|
1.0
|
CA
|
C:LEU57
|
4.6
|
32.1
|
1.0
|
O
|
C:LEU57
|
4.6
|
34.3
|
1.0
|
N
|
C:GLY58
|
4.6
|
32.7
|
1.0
|
CE2
|
C:PHE86
|
4.6
|
28.3
|
1.0
|
CZ
|
C:PHE86
|
4.7
|
30.4
|
1.0
|
CD2
|
C:LEU57
|
4.7
|
37.4
|
1.0
|
CG
|
D:TDF7
|
4.9
|
30.9
|
1.0
|
|
Fluorine binding site 5 out
of 9 in 3tpx
Go back to
Fluorine Binding Sites List in 3tpx
Fluorine binding site 5 out
of 9 in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F7
b:31.7
occ:1.00
|
F20
|
D:TDF7
|
0.0
|
31.7
|
1.0
|
C13
|
D:TDF7
|
1.3
|
30.6
|
1.0
|
F19
|
D:TDF7
|
2.1
|
30.0
|
1.0
|
F21
|
D:TDF7
|
2.1
|
30.4
|
1.0
|
CZ
|
D:TDF7
|
2.4
|
28.9
|
1.0
|
CE2
|
D:TDF7
|
2.9
|
29.7
|
1.0
|
CD2
|
C:LEU54
|
3.4
|
30.9
|
1.0
|
CE1
|
D:TDF7
|
3.5
|
28.1
|
1.0
|
CG2
|
C:ILE99
|
3.5
|
25.6
|
1.0
|
CD1
|
C:LEU57
|
3.8
|
29.3
|
1.0
|
CB
|
C:LEU57
|
4.1
|
28.7
|
1.0
|
CD1
|
C:ILE103
|
4.1
|
30.1
|
1.0
|
CD2
|
D:TDF7
|
4.2
|
29.1
|
1.0
|
CD1
|
D:DLE11
|
4.3
|
32.1
|
1.0
|
CG
|
C:LEU57
|
4.6
|
30.9
|
1.0
|
CD1
|
D:TDF7
|
4.7
|
30.7
|
1.0
|
CG
|
C:LEU54
|
4.8
|
25.5
|
1.0
|
CA
|
C:LEU54
|
4.8
|
28.9
|
1.0
|
CB
|
C:ILE99
|
4.9
|
23.6
|
1.0
|
CZ
|
C:PHE86
|
4.9
|
30.4
|
1.0
|
CB
|
C:LEU54
|
4.9
|
29.1
|
1.0
|
CG
|
D:TDF7
|
4.9
|
30.9
|
1.0
|
CG
|
D:DLE11
|
5.0
|
27.8
|
1.0
|
CD2
|
D:DLE11
|
5.0
|
26.8
|
1.0
|
CD1
|
C:ILE99
|
5.0
|
27.3
|
1.0
|
|
Fluorine binding site 6 out
of 9 in 3tpx
Go back to
Fluorine Binding Sites List in 3tpx
Fluorine binding site 6 out
of 9 in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F7
b:30.4
occ:1.00
|
F21
|
D:TDF7
|
0.0
|
30.4
|
1.0
|
C13
|
D:TDF7
|
1.3
|
30.6
|
1.0
|
F19
|
D:TDF7
|
2.1
|
30.0
|
1.0
|
F20
|
D:TDF7
|
2.1
|
31.7
|
1.0
|
CZ
|
D:TDF7
|
2.4
|
28.9
|
1.0
|
CE1
|
D:TDF7
|
2.7
|
28.1
|
1.0
|
CE1
|
C:PHE91
|
3.4
|
30.8
|
1.0
|
CD1
|
C:ILE99
|
3.5
|
27.3
|
1.0
|
CG2
|
C:ILE99
|
3.6
|
25.6
|
1.0
|
CE2
|
D:TDF7
|
3.7
|
29.7
|
1.0
|
CZ
|
C:PHE91
|
3.8
|
29.3
|
1.0
|
CG1
|
C:ILE99
|
3.9
|
25.6
|
1.0
|
CD1
|
D:TDF7
|
4.1
|
30.7
|
1.0
|
CB
|
C:ILE99
|
4.3
|
23.6
|
1.0
|
CD1
|
C:ILE61
|
4.5
|
29.7
|
1.0
|
CD1
|
C:PHE91
|
4.5
|
29.2
|
1.0
|
CE2
|
C:PHE86
|
4.6
|
28.3
|
1.0
|
CD2
|
D:DLE11
|
4.7
|
26.8
|
1.0
|
CD2
|
D:TDF7
|
4.8
|
29.1
|
1.0
|
CG
|
D:TDF7
|
5.0
|
30.9
|
1.0
|
CZ
|
C:PHE86
|
5.0
|
30.4
|
1.0
|
CD1
|
D:DLE11
|
5.0
|
32.1
|
1.0
|
|
Fluorine binding site 7 out
of 9 in 3tpx
Go back to
Fluorine Binding Sites List in 3tpx
Fluorine binding site 7 out
of 9 in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F7
b:38.4
occ:1.00
|
F19
|
F:TDF7
|
0.0
|
38.4
|
1.0
|
C13
|
F:TDF7
|
1.3
|
38.7
|
1.0
|
F20
|
F:TDF7
|
2.1
|
38.0
|
1.0
|
F21
|
F:TDF7
|
2.2
|
37.7
|
1.0
|
CZ
|
F:TDF7
|
2.4
|
33.8
|
1.0
|
CE2
|
F:TDF7
|
3.2
|
28.3
|
1.0
|
CD1
|
E:ILE61
|
3.3
|
33.8
|
1.0
|
CE1
|
F:TDF7
|
3.3
|
31.8
|
1.0
|
CB
|
E:LEU57
|
3.5
|
27.1
|
1.0
|
C
|
E:LEU57
|
4.2
|
28.4
|
1.0
|
CD1
|
E:LEU57
|
4.2
|
35.6
|
1.0
|
N
|
E:GLY58
|
4.3
|
28.4
|
1.0
|
O
|
E:LEU57
|
4.3
|
31.9
|
1.0
|
CZ
|
E:PHE91
|
4.3
|
37.7
|
1.0
|
CG
|
E:LEU57
|
4.4
|
29.7
|
1.0
|
CD2
|
F:TDF7
|
4.4
|
31.2
|
1.0
|
CA
|
E:LEU57
|
4.5
|
28.8
|
1.0
|
CE1
|
E:PHE91
|
4.5
|
41.2
|
1.0
|
CD1
|
F:TDF7
|
4.5
|
32.3
|
1.0
|
CG1
|
E:ILE61
|
4.6
|
36.9
|
1.0
|
CA
|
E:GLY58
|
4.8
|
28.7
|
1.0
|
CG2
|
E:ILE99
|
4.8
|
32.4
|
1.0
|
CD2
|
E:LEU57
|
4.9
|
35.8
|
1.0
|
CG
|
F:TDF7
|
5.0
|
29.6
|
1.0
|
|
Fluorine binding site 8 out
of 9 in 3tpx
Go back to
Fluorine Binding Sites List in 3tpx
Fluorine binding site 8 out
of 9 in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F7
b:38.0
occ:1.00
|
F20
|
F:TDF7
|
0.0
|
38.0
|
1.0
|
C13
|
F:TDF7
|
1.3
|
38.7
|
1.0
|
F19
|
F:TDF7
|
2.1
|
38.4
|
1.0
|
F21
|
F:TDF7
|
2.1
|
37.7
|
1.0
|
CZ
|
F:TDF7
|
2.3
|
33.8
|
1.0
|
CE2
|
F:TDF7
|
2.8
|
28.3
|
1.0
|
CG2
|
E:ILE99
|
3.4
|
32.4
|
1.0
|
CE1
|
F:TDF7
|
3.5
|
31.8
|
1.0
|
CD2
|
E:LEU54
|
3.6
|
25.6
|
1.0
|
CD1
|
E:LEU57
|
3.9
|
35.6
|
1.0
|
CB
|
E:LEU57
|
4.0
|
27.1
|
1.0
|
CD1
|
F:DLE11
|
4.1
|
31.1
|
1.0
|
CD2
|
F:TDF7
|
4.2
|
31.2
|
1.0
|
CD1
|
E:ILE99
|
4.5
|
35.8
|
1.0
|
CD2
|
F:DLE11
|
4.6
|
28.9
|
1.0
|
CG
|
F:DLE11
|
4.6
|
29.5
|
1.0
|
CG
|
E:LEU57
|
4.6
|
29.7
|
1.0
|
CD1
|
F:TDF7
|
4.7
|
32.3
|
1.0
|
CB
|
E:ILE99
|
4.7
|
30.4
|
1.0
|
CG1
|
E:ILE99
|
4.8
|
32.7
|
1.0
|
CA
|
E:LEU54
|
4.8
|
28.3
|
1.0
|
O
|
E:LEU54
|
4.9
|
29.2
|
1.0
|
CG
|
E:LEU54
|
4.9
|
23.2
|
1.0
|
CG
|
F:TDF7
|
4.9
|
29.6
|
1.0
|
CB
|
E:LEU54
|
4.9
|
26.4
|
1.0
|
|
Fluorine binding site 9 out
of 9 in 3tpx
Go back to
Fluorine Binding Sites List in 3tpx
Fluorine binding site 9 out
of 9 in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F7
b:37.7
occ:1.00
|
F21
|
F:TDF7
|
0.0
|
37.7
|
1.0
|
C13
|
F:TDF7
|
1.3
|
38.7
|
1.0
|
F20
|
F:TDF7
|
2.1
|
38.0
|
1.0
|
F19
|
F:TDF7
|
2.2
|
38.4
|
1.0
|
CZ
|
F:TDF7
|
2.3
|
33.8
|
1.0
|
CE1
|
F:TDF7
|
2.7
|
31.8
|
1.0
|
CD1
|
E:ILE99
|
3.3
|
35.8
|
1.0
|
CE1
|
E:PHE91
|
3.6
|
41.2
|
1.0
|
CE2
|
F:TDF7
|
3.6
|
28.3
|
1.0
|
CG2
|
E:ILE99
|
3.8
|
32.4
|
1.0
|
CG1
|
E:ILE99
|
4.0
|
32.7
|
1.0
|
CD1
|
F:TDF7
|
4.1
|
32.3
|
1.0
|
CZ
|
E:PHE91
|
4.1
|
37.7
|
1.0
|
CD2
|
F:DLE11
|
4.2
|
28.9
|
1.0
|
CD1
|
E:ILE61
|
4.4
|
33.8
|
1.0
|
CG1
|
E:VAL93
|
4.5
|
31.6
|
1.0
|
CB
|
E:ILE99
|
4.5
|
30.4
|
1.0
|
CD1
|
F:DLE11
|
4.6
|
31.1
|
1.0
|
CD1
|
E:PHE91
|
4.6
|
39.9
|
1.0
|
CD2
|
F:TDF7
|
4.7
|
31.2
|
1.0
|
CG
|
F:DLE11
|
4.8
|
29.5
|
1.0
|
CB
|
E:VAL93
|
4.9
|
31.9
|
1.0
|
CA
|
E:VAL93
|
4.9
|
33.6
|
1.0
|
CG
|
F:TDF7
|
4.9
|
29.6
|
1.0
|
|
Reference:
C.Zhan,
L.Zhao,
X.Wei,
X.Wu,
X.Chen,
W.Yuan,
W.Y.Lu,
M.Pazgier,
W.Lu.
An Ultrahigh Affinity D-Peptide Antagonist of MDM2. J.Med.Chem. V. 55 6237 2012.
ISSN: ISSN 0022-2623
PubMed: 22694121
DOI: 10.1021/JM3005465
Page generated: Wed Jul 31 22:45:02 2024
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