Chlorine in PDB 4qoc: Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid
Protein crystallography data
The structure of Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid, PDB code: 4qoc
was solved by
X.Huang,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
50.00 /
1.70
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
56.576,
98.925,
103.921,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
23.8 /
25.3
|
Chlorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Chlorine atom in the Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid
(pdb code 4qoc). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the
Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid, PDB code: 4qoc:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Chlorine binding site 1 out
of 12 in 4qoc
Go back to
Chlorine Binding Sites List in 4qoc
Chlorine binding site 1 out
of 12 in the Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid
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 Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl201
b:22.2
occ:1.00
|
CL2
|
A:35T201
|
0.0
|
22.2
|
1.0
|
C16
|
A:35T201
|
1.7
|
19.4
|
1.0
|
C17
|
A:35T201
|
2.7
|
18.9
|
1.0
|
C15
|
A:35T201
|
2.7
|
19.1
|
1.0
|
CB
|
A:HIS96
|
3.5
|
17.4
|
1.0
|
CG
|
A:HIS96
|
3.5
|
18.1
|
1.0
|
CE2
|
A:TYR100
|
3.6
|
21.4
|
1.0
|
CD1
|
A:LEU54
|
3.7
|
19.4
|
1.0
|
CA
|
A:HIS96
|
3.7
|
17.0
|
1.0
|
CG2
|
A:ILE99
|
3.8
|
14.3
|
1.0
|
O
|
A:HIS96
|
3.8
|
15.3
|
1.0
|
CD2
|
A:TYR100
|
3.9
|
20.1
|
1.0
|
CD2
|
A:HIS96
|
3.9
|
18.3
|
1.0
|
CB
|
A:ILE99
|
4.0
|
14.3
|
1.0
|
ND1
|
A:HIS96
|
4.0
|
20.2
|
1.0
|
C6
|
A:35T201
|
4.0
|
18.4
|
1.0
|
C14
|
A:35T201
|
4.1
|
20.0
|
1.0
|
CD1
|
A:ILE99
|
4.1
|
16.0
|
1.0
|
C
|
A:HIS96
|
4.2
|
16.2
|
1.0
|
CZ
|
A:TYR100
|
4.3
|
21.2
|
1.0
|
NE2
|
A:HIS96
|
4.5
|
20.3
|
1.0
|
C13
|
A:35T201
|
4.6
|
19.2
|
1.0
|
CE1
|
A:HIS96
|
4.6
|
19.6
|
1.0
|
CG1
|
A:ILE99
|
4.6
|
14.4
|
1.0
|
OH
|
A:TYR100
|
4.7
|
25.6
|
1.0
|
CG
|
A:LEU54
|
4.8
|
17.2
|
1.0
|
CG
|
A:TYR100
|
4.9
|
17.5
|
1.0
|
N
|
A:HIS96
|
5.0
|
18.6
|
1.0
|
|
Chlorine binding site 2 out
of 12 in 4qoc
Go back to
Chlorine Binding Sites List in 4qoc
Chlorine binding site 2 out
of 12 in the Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid
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 Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl201
b:22.6
occ:1.00
|
CL1
|
A:35T201
|
0.0
|
22.6
|
1.0
|
C10
|
A:35T201
|
1.7
|
16.7
|
1.0
|
C11
|
A:35T201
|
2.6
|
17.2
|
1.0
|
C9
|
A:35T201
|
2.7
|
17.4
|
1.0
|
CD1
|
A:ILE61
|
3.7
|
12.5
|
1.0
|
CG2
|
A:ILE99
|
3.8
|
14.3
|
1.0
|
C12
|
A:35T201
|
4.0
|
17.3
|
1.0
|
C8
|
A:35T201
|
4.0
|
16.7
|
1.0
|
CB
|
A:LEU57
|
4.0
|
13.7
|
1.0
|
CD1
|
A:LEU57
|
4.2
|
18.1
|
1.0
|
CE2
|
A:PHE86
|
4.2
|
17.3
|
1.0
|
CZ
|
A:PHE86
|
4.3
|
18.6
|
1.0
|
C7
|
A:35T201
|
4.4
|
17.6
|
1.0
|
CD1
|
A:ILE103
|
4.6
|
15.7
|
1.0
|
CZ
|
A:PHE91
|
4.6
|
15.1
|
1.0
|
CG
|
A:LEU57
|
4.6
|
15.2
|
1.0
|
CE1
|
A:PHE91
|
4.6
|
16.6
|
1.0
|
CD1
|
A:LEU54
|
4.8
|
19.4
|
1.0
|
C
|
A:LEU57
|
4.9
|
13.2
|
1.0
|
CD1
|
A:ILE99
|
4.9
|
16.0
|
1.0
|
CD2
|
A:LEU57
|
4.9
|
18.2
|
1.0
|
N
|
A:GLY58
|
5.0
|
11.3
|
1.0
|
|
Chlorine binding site 3 out
of 12 in 4qoc
Go back to
Chlorine Binding Sites List in 4qoc
Chlorine binding site 3 out
of 12 in the Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid
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 Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl201
b:23.2
occ:1.00
|
CL2
|
C:35T201
|
0.0
|
23.2
|
1.0
|
C16
|
C:35T201
|
1.7
|
20.8
|
1.0
|
C17
|
C:35T201
|
2.6
|
19.7
|
1.0
|
C15
|
C:35T201
|
2.7
|
20.0
|
1.0
|
CB
|
C:HIS96
|
3.4
|
18.9
|
1.0
|
CG
|
C:HIS96
|
3.5
|
20.2
|
1.0
|
CG2
|
C:ILE99
|
3.6
|
14.6
|
1.0
|
CE1
|
C:TYR100
|
3.6
|
22.5
|
1.0
|
O
|
C:HIS96
|
3.7
|
14.5
|
1.0
|
CA
|
C:HIS96
|
3.7
|
17.6
|
1.0
|
CD1
|
C:LEU54
|
3.7
|
15.8
|
1.0
|
CB
|
C:ILE99
|
3.8
|
14.8
|
1.0
|
ND1
|
C:HIS96
|
3.8
|
19.5
|
1.0
|
CD1
|
C:TYR100
|
3.9
|
20.8
|
1.0
|
C6
|
C:35T201
|
4.0
|
18.5
|
1.0
|
C14
|
C:35T201
|
4.0
|
20.0
|
1.0
|
CD1
|
C:ILE99
|
4.0
|
17.9
|
1.0
|
CD2
|
C:HIS96
|
4.1
|
20.8
|
1.0
|
C
|
C:HIS96
|
4.2
|
17.4
|
1.0
|
C13
|
C:35T201
|
4.5
|
18.7
|
1.0
|
CE1
|
C:HIS96
|
4.5
|
20.2
|
1.0
|
CG1
|
C:ILE99
|
4.5
|
15.4
|
1.0
|
CZ
|
C:TYR100
|
4.5
|
22.0
|
1.0
|
CG
|
C:LEU54
|
4.6
|
14.3
|
1.0
|
CD1
|
C:ILE19
|
4.6
|
31.1
|
1.0
|
NE2
|
C:HIS96
|
4.6
|
20.1
|
1.0
|
CG
|
C:TYR100
|
4.9
|
19.3
|
1.0
|
N
|
C:HIS96
|
4.9
|
18.4
|
1.0
|
N
|
C:TYR100
|
4.9
|
15.8
|
1.0
|
|
Chlorine binding site 4 out
of 12 in 4qoc
Go back to
Chlorine Binding Sites List in 4qoc
Chlorine binding site 4 out
of 12 in the Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid
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 Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl201
b:25.8
occ:1.00
|
CL1
|
C:35T201
|
0.0
|
25.8
|
1.0
|
C10
|
C:35T201
|
1.7
|
20.5
|
1.0
|
C9
|
C:35T201
|
2.6
|
19.8
|
1.0
|
C11
|
C:35T201
|
2.7
|
20.0
|
1.0
|
CD1
|
C:ILE61
|
3.7
|
14.2
|
1.0
|
C8
|
C:35T201
|
3.9
|
18.9
|
1.0
|
CG2
|
C:ILE99
|
4.0
|
14.6
|
1.0
|
CB
|
C:LEU57
|
4.0
|
14.4
|
1.0
|
C12
|
C:35T201
|
4.0
|
19.4
|
1.0
|
CE2
|
C:PHE86
|
4.1
|
20.6
|
1.0
|
CZ
|
C:PHE86
|
4.1
|
21.3
|
1.0
|
CZ
|
C:PHE91
|
4.2
|
18.1
|
1.0
|
CD1
|
C:LEU57
|
4.2
|
16.2
|
1.0
|
CE1
|
C:PHE91
|
4.3
|
17.1
|
1.0
|
C7
|
C:35T201
|
4.4
|
19.4
|
1.0
|
CD1
|
C:LEU54
|
4.6
|
15.8
|
1.0
|
CD1
|
C:ILE99
|
4.6
|
17.9
|
1.0
|
CG
|
C:LEU57
|
4.7
|
17.4
|
1.0
|
CD1
|
C:ILE103
|
4.8
|
17.6
|
1.0
|
C
|
C:LEU57
|
5.0
|
13.0
|
1.0
|
|
Chlorine binding site 5 out
of 12 in 4qoc
Go back to
Chlorine Binding Sites List in 4qoc
Chlorine binding site 5 out
of 12 in the Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid
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 Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Cl201
b:26.5
occ:1.00
|
CL2
|
E:35T201
|
0.0
|
26.5
|
1.0
|
C16
|
E:35T201
|
1.7
|
24.8
|
1.0
|
C17
|
E:35T201
|
2.7
|
23.9
|
1.0
|
C15
|
E:35T201
|
2.7
|
25.1
|
1.0
|
CE2
|
E:TYR100
|
3.5
|
22.8
|
1.0
|
CG
|
E:HIS96
|
3.6
|
22.9
|
1.0
|
CG2
|
E:ILE99
|
3.6
|
18.4
|
1.0
|
CB
|
E:HIS96
|
3.6
|
22.1
|
1.0
|
O
|
E:HIS96
|
3.7
|
20.2
|
1.0
|
CA
|
E:HIS96
|
3.8
|
22.4
|
1.0
|
CB
|
E:ILE99
|
3.8
|
18.2
|
1.0
|
CD2
|
E:HIS96
|
3.9
|
22.4
|
1.0
|
CZ
|
E:TYR100
|
3.9
|
22.6
|
1.0
|
CD2
|
E:TYR100
|
3.9
|
21.2
|
1.0
|
ND1
|
E:HIS96
|
4.0
|
24.0
|
1.0
|
C6
|
E:35T201
|
4.0
|
22.9
|
1.0
|
C14
|
E:35T201
|
4.0
|
24.8
|
1.0
|
CD2
|
E:LEU54
|
4.0
|
19.2
|
1.0
|
CD1
|
E:ILE99
|
4.2
|
17.2
|
1.0
|
C
|
E:HIS96
|
4.2
|
22.3
|
1.0
|
OH
|
E:TYR100
|
4.3
|
25.5
|
1.0
|
NE2
|
E:HIS96
|
4.4
|
23.9
|
1.0
|
CE1
|
E:HIS96
|
4.4
|
24.7
|
1.0
|
C13
|
E:35T201
|
4.5
|
24.2
|
1.0
|
CE1
|
E:TYR100
|
4.6
|
23.3
|
1.0
|
CG
|
E:TYR100
|
4.6
|
19.4
|
1.0
|
CG1
|
E:ILE99
|
4.6
|
18.2
|
1.0
|
CD1
|
E:TYR100
|
4.9
|
20.6
|
1.0
|
N
|
E:TYR100
|
4.9
|
16.9
|
1.0
|
O
|
E:HOH346
|
4.9
|
39.8
|
1.0
|
CD1
|
E:LEU54
|
5.0
|
20.4
|
1.0
|
CD1
|
E:ILE19
|
5.0
|
38.4
|
1.0
|
|
Chlorine binding site 6 out
of 12 in 4qoc
Go back to
Chlorine Binding Sites List in 4qoc
Chlorine binding site 6 out
of 12 in the Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid
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 Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Cl201
b:27.2
occ:1.00
|
CL1
|
E:35T201
|
0.0
|
27.2
|
1.0
|
C10
|
E:35T201
|
1.7
|
21.2
|
1.0
|
C11
|
E:35T201
|
2.7
|
20.0
|
1.0
|
C9
|
E:35T201
|
2.7
|
20.9
|
1.0
|
CD1
|
E:LEU57
|
3.7
|
22.8
|
1.0
|
CG2
|
E:ILE99
|
3.9
|
18.4
|
1.0
|
CD1
|
E:ILE61
|
3.9
|
17.0
|
1.0
|
CE2
|
E:PHE86
|
4.0
|
22.3
|
1.0
|
CZ
|
E:PHE86
|
4.0
|
21.8
|
1.0
|
C8
|
E:35T201
|
4.0
|
19.8
|
1.0
|
C12
|
E:35T201
|
4.1
|
20.6
|
1.0
|
CB
|
E:LEU57
|
4.1
|
17.2
|
1.0
|
CG
|
E:LEU57
|
4.3
|
20.8
|
1.0
|
CZ
|
E:PHE91
|
4.4
|
19.3
|
1.0
|
C7
|
E:35T201
|
4.5
|
19.8
|
1.0
|
CD2
|
E:LEU57
|
4.6
|
22.5
|
1.0
|
CE1
|
E:PHE91
|
4.6
|
18.2
|
1.0
|
CD1
|
E:ILE103
|
4.6
|
19.9
|
1.0
|
|
Chlorine binding site 7 out
of 12 in 4qoc
Go back to
Chlorine Binding Sites List in 4qoc
Chlorine binding site 7 out
of 12 in the Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Cl201
b:24.8
occ:1.00
|
CL2
|
G:35T201
|
0.0
|
24.8
|
1.0
|
C16
|
G:35T201
|
1.7
|
26.7
|
1.0
|
C17
|
G:35T201
|
2.7
|
27.5
|
1.0
|
C15
|
G:35T201
|
2.8
|
27.2
|
1.0
|
CB
|
G:HIS96
|
3.4
|
24.4
|
1.0
|
CG
|
G:HIS96
|
3.5
|
25.7
|
1.0
|
CA
|
G:HIS96
|
3.5
|
24.6
|
1.0
|
O
|
G:HIS96
|
3.6
|
23.0
|
1.0
|
CG2
|
G:ILE99
|
3.6
|
16.4
|
1.0
|
CB
|
G:ILE99
|
3.7
|
18.3
|
1.0
|
CE2
|
G:TYR100
|
3.7
|
18.9
|
1.0
|
CD2
|
G:HIS96
|
3.9
|
25.9
|
1.0
|
C
|
G:HIS96
|
4.0
|
23.8
|
1.0
|
CD2
|
G:TYR100
|
4.0
|
18.8
|
1.0
|
ND1
|
G:HIS96
|
4.0
|
25.5
|
1.0
|
C6
|
G:35T201
|
4.1
|
29.0
|
1.0
|
CD1
|
G:ILE99
|
4.1
|
20.6
|
1.0
|
C14
|
G:35T201
|
4.2
|
28.5
|
1.0
|
CZ
|
G:TYR100
|
4.3
|
21.4
|
1.0
|
CG1
|
G:ILE99
|
4.5
|
18.3
|
1.0
|
CD2
|
G:LEU54
|
4.5
|
22.1
|
1.0
|
NE2
|
G:HIS96
|
4.5
|
24.9
|
1.0
|
CE1
|
G:HIS96
|
4.6
|
26.2
|
1.0
|
C13
|
G:35T201
|
4.6
|
28.1
|
1.0
|
OH
|
G:TYR100
|
4.7
|
23.2
|
1.0
|
CG
|
G:TYR100
|
4.7
|
17.6
|
1.0
|
N
|
G:HIS96
|
4.7
|
26.8
|
1.0
|
N
|
G:TYR100
|
4.7
|
16.9
|
1.0
|
O
|
G:HOH324
|
4.8
|
38.7
|
1.0
|
CA
|
G:ILE99
|
4.9
|
18.0
|
1.0
|
CE1
|
G:TYR100
|
5.0
|
21.0
|
1.0
|
|
Chlorine binding site 8 out
of 12 in 4qoc
Go back to
Chlorine Binding Sites List in 4qoc
Chlorine binding site 8 out
of 12 in the Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Cl201
b:30.6
occ:1.00
|
CL1
|
G:35T201
|
0.0
|
30.6
|
1.0
|
C10
|
G:35T201
|
1.7
|
27.2
|
1.0
|
C9
|
G:35T201
|
2.6
|
28.1
|
1.0
|
C11
|
G:35T201
|
2.8
|
27.2
|
1.0
|
CD1
|
G:ILE61
|
3.6
|
34.4
|
1.0
|
C8
|
G:35T201
|
4.0
|
28.0
|
1.0
|
CE2
|
G:PHE86
|
4.1
|
27.3
|
1.0
|
CG2
|
G:ILE99
|
4.1
|
16.4
|
1.0
|
C12
|
G:35T201
|
4.1
|
27.4
|
1.0
|
CB
|
G:LEU57
|
4.1
|
22.6
|
1.0
|
CD1
|
G:LEU57
|
4.2
|
24.5
|
1.0
|
CZ
|
G:PHE86
|
4.2
|
26.8
|
1.0
|
CZ
|
G:PHE91
|
4.2
|
27.1
|
1.0
|
CE1
|
G:PHE91
|
4.4
|
27.2
|
1.0
|
C7
|
G:35T201
|
4.5
|
28.1
|
1.0
|
CG
|
G:LEU57
|
4.8
|
22.2
|
1.0
|
CG1
|
G:ILE61
|
4.9
|
36.3
|
1.0
|
CD1
|
G:ILE99
|
5.0
|
20.6
|
1.0
|
|
Chlorine binding site 9 out
of 12 in 4qoc
Go back to
Chlorine Binding Sites List in 4qoc
Chlorine binding site 9 out
of 12 in the Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 9 of Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:Cl201
b:23.2
occ:1.00
|
CL2
|
I:35T201
|
0.0
|
23.2
|
1.0
|
C16
|
I:35T201
|
1.7
|
21.0
|
1.0
|
C15
|
I:35T201
|
2.7
|
21.4
|
1.0
|
C17
|
I:35T201
|
2.7
|
19.8
|
1.0
|
CG
|
I:HIS96
|
3.5
|
23.2
|
1.0
|
CG2
|
I:ILE99
|
3.7
|
19.2
|
1.0
|
CB
|
I:HIS96
|
3.7
|
22.4
|
1.0
|
CA
|
I:HIS96
|
3.7
|
22.8
|
1.0
|
CE1
|
I:TYR100
|
3.7
|
19.1
|
1.0
|
CD1
|
I:TYR100
|
3.7
|
18.4
|
1.0
|
O
|
I:HIS96
|
3.7
|
22.3
|
1.0
|
CB
|
I:ILE99
|
3.8
|
19.0
|
1.0
|
CD2
|
I:HIS96
|
3.8
|
23.4
|
1.0
|
ND1
|
I:HIS96
|
3.9
|
24.2
|
1.0
|
CD1
|
I:ILE99
|
4.0
|
18.4
|
1.0
|
CD1
|
I:LEU54
|
4.0
|
16.4
|
1.0
|
C14
|
I:35T201
|
4.0
|
21.2
|
1.0
|
C6
|
I:35T201
|
4.1
|
19.2
|
1.0
|
C
|
I:HIS96
|
4.2
|
22.6
|
1.0
|
CG
|
I:LEU54
|
4.3
|
17.1
|
1.0
|
NE2
|
I:HIS96
|
4.4
|
24.4
|
1.0
|
CE1
|
I:HIS96
|
4.4
|
24.7
|
1.0
|
CG1
|
I:ILE99
|
4.4
|
18.0
|
1.0
|
C13
|
I:35T201
|
4.5
|
19.9
|
1.0
|
O
|
I:HOH354
|
4.6
|
50.9
|
1.0
|
N
|
I:HIS96
|
4.9
|
22.1
|
1.0
|
N
|
I:TYR100
|
4.9
|
17.1
|
1.0
|
|
Chlorine binding site 10 out
of 12 in 4qoc
Go back to
Chlorine Binding Sites List in 4qoc
Chlorine binding site 10 out
of 12 in the Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 10 of Crystal Structure of Compound 16 Bound to MDM2(17-111), {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-Cyclopropyl-2- (Pyrrolidin-1-Ylsulfonyl)Ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:Cl201
b:25.6
occ:1.00
|
CL1
|
I:35T201
|
0.0
|
25.6
|
1.0
|
C10
|
I:35T201
|
1.7
|
19.6
|
1.0
|
C11
|
I:35T201
|
2.7
|
18.2
|
1.0
|
C9
|
I:35T201
|
2.7
|
18.2
|
1.0
|
CD1
|
I:ILE61
|
3.7
|
11.3
|
1.0
|
CG2
|
I:ILE99
|
3.8
|
19.2
|
1.0
|
C12
|
I:35T201
|
4.0
|
17.3
|
1.0
|
C8
|
I:35T201
|
4.0
|
17.3
|
1.0
|
CD1
|
I:LEU57
|
4.0
|
20.7
|
1.0
|
CB
|
I:LEU57
|
4.1
|
15.9
|
1.0
|
CD1
|
I:LEU54
|
4.1
|
16.4
|
1.0
|
CE2
|
I:PHE86
|
4.2
|
23.9
|
1.0
|
CZ
|
I:PHE91
|
4.2
|
17.8
|
1.0
|
CE1
|
I:PHE91
|
4.3
|
18.7
|
1.0
|
CZ
|
I:PHE86
|
4.3
|
22.6
|
1.0
|
C7
|
I:35T201
|
4.4
|
17.7
|
1.0
|
CG
|
I:LEU57
|
4.6
|
19.1
|
1.0
|
CD1
|
I:ILE103
|
4.8
|
17.0
|
1.0
|
CD1
|
I:ILE99
|
4.8
|
18.4
|
1.0
|
|
Reference:
Y.Wang,
J.Zhu,
J.J.Liu,
X.Chen,
J.Mihalic,
J.Deignan,
M.Yu,
D.Sun,
F.Kayser,
L.R.Mcgee,
M.C.Lo,
A.Chen,
J.Zhou,
Q.Ye,
X.Huang,
A.M.Long,
P.Yakowec,
J.D.Oliner,
S.H.Olson,
J.C.Medina.
Optimization Beyond Amg 232: Discovery and Sar of Sulfonamides on A Piperidinone Scaffold As Potent Inhibitors of the MDM2-P53 Protein-Protein Interaction. Bioorg.Med.Chem.Lett. V. 24 3782 2014.
ISSN: ISSN 0960-894X
PubMed: 25042256
DOI: 10.1016/J.BMCL.2014.06.073
Page generated: Fri Jul 26 00:35:58 2024
|