Arsenic in PDB 4w9f: Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5)
Protein crystallography data
The structure of Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5), PDB code: 4w9f
was solved by
I.Van Molle,
S.Hewitt,
C.Galdeano,
M.S.Gadd,
A.Ciulli,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
92.68 /
2.10
|
Space group
|
P 41 2 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
92.680,
92.680,
364.020,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
20.5 /
22.9
|
Arsenic Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
11;
Binding sites:
The binding sites of Arsenic atom in the Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5)
(pdb code 4w9f). This binding sites where shown within
5.0 Angstroms radius around Arsenic atom.
In total 11 binding sites of Arsenic where determined in the
Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5), PDB code: 4w9f:
Jump to Arsenic binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Arsenic binding site 1 out
of 11 in 4w9f
Go back to
Arsenic Binding Sites List in 4w9f
Arsenic binding site 1 out
of 11 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5)
Mono view
Stereo pair view
|
A full contact list of Arsenic with other atoms in the As binding
site number 1 of Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:As89
b:0.6
occ:0.99
|
AS
|
A:CAS89
|
0.0
|
0.6
|
1.0
|
CE1
|
A:CAS89
|
2.0
|
99.4
|
1.0
|
CE2
|
A:CAS89
|
2.0
|
95.0
|
1.0
|
SG
|
A:CAS89
|
2.2
|
87.1
|
1.0
|
CB
|
A:CAS89
|
3.1
|
70.2
|
1.0
|
CA
|
A:CAS89
|
3.8
|
57.4
|
1.0
|
C
|
A:CAS89
|
3.9
|
59.1
|
1.0
|
N
|
A:ILE90
|
4.2
|
44.6
|
1.0
|
C
|
A:ILE90
|
4.7
|
40.5
|
1.0
|
O
|
A:ILE90
|
4.8
|
42.3
|
1.0
|
O
|
A:HOH239
|
4.8
|
43.1
|
1.0
|
N
|
A:GLU91
|
4.9
|
41.3
|
1.0
|
O
|
A:CAS89
|
4.9
|
55.0
|
1.0
|
|
Arsenic binding site 2 out
of 11 in 4w9f
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Arsenic Binding Sites List in 4w9f
Arsenic binding site 2 out
of 11 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5)
Mono view
Stereo pair view
|
A full contact list of Arsenic with other atoms in the As binding
site number 2 of Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:As112
b:0.5
occ:1.00
|
AS
|
B:CAS112
|
0.0
|
0.5
|
1.0
|
CE2
|
B:CAS112
|
2.0
|
95.2
|
1.0
|
CE1
|
B:CAS112
|
2.0
|
95.9
|
1.0
|
SG
|
B:CAS112
|
2.2
|
79.1
|
1.0
|
CB
|
B:CAS112
|
2.8
|
75.8
|
1.0
|
CE1
|
B:PHE77
|
3.7
|
45.1
|
1.0
|
CB
|
B:SER39
|
3.9
|
49.9
|
1.0
|
CA
|
B:CAS112
|
4.2
|
69.2
|
1.0
|
CB
|
B:LEU110
|
4.3
|
40.2
|
1.0
|
CA
|
B:SER39
|
4.4
|
49.6
|
1.0
|
CD1
|
B:PHE77
|
4.5
|
42.6
|
1.0
|
CZ
|
B:PHE77
|
4.5
|
45.0
|
1.0
|
OG
|
B:SER39
|
4.5
|
49.9
|
1.0
|
O
|
B:LEU110
|
4.5
|
42.4
|
1.0
|
N
|
B:CAS112
|
4.6
|
61.9
|
1.0
|
O
|
B:ASP111
|
4.7
|
54.0
|
1.0
|
C
|
B:ASP111
|
4.8
|
55.5
|
1.0
|
N
|
B:SER39
|
4.8
|
53.2
|
1.0
|
C
|
B:CAS112
|
4.8
|
63.0
|
1.0
|
OXT
|
B:CAS112
|
4.9
|
66.0
|
1.0
|
CD1
|
B:LEU110
|
4.9
|
42.3
|
1.0
|
C
|
B:LEU110
|
4.9
|
41.8
|
1.0
|
CD2
|
B:TYR76
|
4.9
|
32.1
|
1.0
|
CG1
|
B:VAL73
|
5.0
|
31.5
|
1.0
|
|
Arsenic binding site 3 out
of 11 in 4w9f
Go back to
Arsenic Binding Sites List in 4w9f
Arsenic binding site 3 out
of 11 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5)
Mono view
Stereo pair view
|
A full contact list of Arsenic with other atoms in the As binding
site number 3 of Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:As77
b:62.7
occ:1.00
|
AS
|
C:CAS77
|
0.0
|
62.7
|
1.0
|
CE2
|
C:CAS77
|
2.0
|
63.3
|
1.0
|
CE1
|
C:CAS77
|
2.0
|
63.6
|
1.0
|
SG
|
C:CAS77
|
2.2
|
47.0
|
1.0
|
CB
|
C:CAS77
|
3.1
|
40.9
|
1.0
|
CE
|
K:MET45
|
3.6
|
77.8
|
1.0
|
CA
|
C:CAS77
|
3.7
|
37.9
|
1.0
|
CZ
|
C:PHE148
|
4.1
|
56.4
|
1.0
|
CA
|
C:GLY106
|
4.4
|
51.1
|
1.0
|
O
|
C:THR105
|
4.4
|
49.1
|
1.0
|
C
|
C:CAS77
|
4.4
|
35.5
|
1.0
|
N
|
C:GLY106
|
4.6
|
49.3
|
1.0
|
C
|
C:THR105
|
4.6
|
51.6
|
1.0
|
N
|
C:ASN78
|
4.6
|
34.9
|
1.0
|
CG
|
K:MET45
|
4.7
|
67.5
|
1.0
|
CE2
|
C:PHE148
|
4.8
|
57.3
|
1.0
|
SD
|
K:MET45
|
4.8
|
77.0
|
1.0
|
N
|
C:CAS77
|
4.9
|
36.1
|
1.0
|
NE
|
C:ARG79
|
5.0
|
69.7
|
1.0
|
CE1
|
C:PHE148
|
5.0
|
57.0
|
1.0
|
|
Arsenic binding site 4 out
of 11 in 4w9f
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Arsenic Binding Sites List in 4w9f
Arsenic binding site 4 out
of 11 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5)
Mono view
Stereo pair view
|
A full contact list of Arsenic with other atoms in the As binding
site number 4 of Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:As89
b:0.5
occ:0.96
|
AS
|
D:CAS89
|
0.0
|
0.5
|
1.0
|
CE1
|
D:CAS89
|
2.0
|
0.5
|
1.0
|
CE2
|
D:CAS89
|
2.0
|
0.2
|
1.0
|
SG
|
D:CAS89
|
2.2
|
0.2
|
1.0
|
CB
|
D:CAS89
|
3.1
|
81.1
|
1.0
|
CA
|
D:CAS89
|
3.9
|
71.3
|
1.0
|
C
|
D:CAS89
|
4.3
|
64.0
|
1.0
|
N
|
D:ILE90
|
4.3
|
62.3
|
1.0
|
O
|
D:HOH216
|
4.8
|
58.9
|
1.0
|
C
|
D:ILE90
|
4.9
|
56.1
|
1.0
|
O
|
D:ILE90
|
4.9
|
57.5
|
1.0
|
O
|
D:CAS89
|
5.0
|
59.3
|
1.0
|
|
Arsenic binding site 5 out
of 11 in 4w9f
Go back to
Arsenic Binding Sites List in 4w9f
Arsenic binding site 5 out
of 11 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5)
Mono view
Stereo pair view
|
A full contact list of Arsenic with other atoms in the As binding
site number 5 of Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:As112
b:0.8
occ:1.00
|
AS
|
E:CAS112
|
0.0
|
0.8
|
1.0
|
CE2
|
E:CAS112
|
2.0
|
94.4
|
1.0
|
CE1
|
E:CAS112
|
2.0
|
97.2
|
1.0
|
SG
|
E:CAS112
|
2.2
|
75.7
|
1.0
|
CB
|
E:CAS112
|
2.8
|
68.0
|
1.0
|
CE1
|
E:PHE77
|
3.5
|
46.8
|
1.0
|
CD1
|
E:PHE77
|
4.2
|
44.0
|
1.0
|
CZ
|
E:PHE77
|
4.3
|
43.8
|
1.0
|
CA
|
E:CAS112
|
4.3
|
63.4
|
1.0
|
CB
|
E:SER39
|
4.5
|
48.3
|
1.0
|
CD2
|
E:TYR76
|
4.5
|
30.3
|
1.0
|
CG1
|
E:VAL73
|
4.5
|
37.8
|
1.0
|
CB
|
E:LEU110
|
4.5
|
44.5
|
1.0
|
CD2
|
F:LEU158
|
4.6
|
40.1
|
1.0
|
OXT
|
E:CAS112
|
4.7
|
55.6
|
1.0
|
C
|
E:CAS112
|
4.7
|
56.8
|
1.0
|
N
|
E:CAS112
|
4.8
|
58.9
|
1.0
|
CE2
|
E:TYR76
|
4.8
|
31.4
|
1.0
|
OG1
|
E:THR38
|
4.9
|
60.2
|
1.0
|
OG
|
E:SER39
|
5.0
|
46.0
|
1.0
|
CD1
|
E:LEU110
|
5.0
|
48.4
|
1.0
|
|
Arsenic binding site 6 out
of 11 in 4w9f
Go back to
Arsenic Binding Sites List in 4w9f
Arsenic binding site 6 out
of 11 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5)
Mono view
Stereo pair view
|
A full contact list of Arsenic with other atoms in the As binding
site number 6 of Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:As77
b:58.0
occ:0.96
|
AS
|
F:CAS77
|
0.0
|
58.0
|
1.0
|
CE2
|
F:CAS77
|
2.0
|
59.1
|
1.0
|
CE1
|
F:CAS77
|
2.0
|
58.8
|
1.0
|
SG
|
F:CAS77
|
2.2
|
43.9
|
1.0
|
CB
|
F:CAS77
|
3.1
|
37.5
|
1.0
|
CA
|
F:CAS77
|
3.6
|
34.1
|
1.0
|
CE
|
H:MET45
|
3.8
|
61.7
|
1.0
|
CA
|
F:GLY106
|
4.0
|
47.1
|
1.0
|
N
|
F:GLY106
|
4.3
|
46.3
|
1.0
|
CZ
|
F:PHE148
|
4.3
|
51.4
|
1.0
|
O
|
F:THR105
|
4.3
|
44.2
|
1.0
|
C
|
F:THR105
|
4.4
|
48.5
|
1.0
|
C
|
F:CAS77
|
4.4
|
33.0
|
1.0
|
CG
|
H:MET45
|
4.6
|
58.8
|
1.0
|
N
|
F:ASN78
|
4.7
|
32.5
|
1.0
|
NH2
|
F:ARG79
|
4.8
|
69.1
|
1.0
|
NE
|
F:ARG79
|
4.8
|
60.7
|
1.0
|
SD
|
H:MET45
|
4.8
|
61.3
|
1.0
|
N
|
F:CAS77
|
4.9
|
34.0
|
1.0
|
CE1
|
F:PHE148
|
5.0
|
49.4
|
1.0
|
|
Arsenic binding site 7 out
of 11 in 4w9f
Go back to
Arsenic Binding Sites List in 4w9f
Arsenic binding site 7 out
of 11 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5)
Mono view
Stereo pair view
|
A full contact list of Arsenic with other atoms in the As binding
site number 7 of Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:As89
b:0.9
occ:0.99
|
AS
|
G:CAS89
|
0.0
|
0.9
|
1.0
|
CE1
|
G:CAS89
|
2.0
|
0.5
|
1.0
|
CE2
|
G:CAS89
|
2.0
|
97.4
|
1.0
|
SG
|
G:CAS89
|
2.2
|
78.0
|
1.0
|
CB
|
G:CAS89
|
3.1
|
59.7
|
1.0
|
N
|
G:ILE90
|
3.5
|
44.8
|
1.0
|
CA
|
G:CAS89
|
3.6
|
50.3
|
1.0
|
C
|
G:CAS89
|
3.7
|
45.9
|
1.0
|
C
|
G:ILE90
|
4.1
|
42.1
|
1.0
|
O
|
G:HOH215
|
4.1
|
46.4
|
1.0
|
O
|
G:ILE90
|
4.2
|
44.0
|
1.0
|
N
|
G:GLU91
|
4.3
|
40.9
|
1.0
|
CA
|
G:ILE90
|
4.4
|
42.5
|
1.0
|
O
|
G:CAS89
|
4.4
|
42.7
|
1.0
|
CG
|
G:GLU91
|
4.7
|
51.0
|
1.0
|
CA
|
G:GLU91
|
4.7
|
41.9
|
1.0
|
CD
|
G:GLU91
|
4.8
|
54.1
|
1.0
|
OE2
|
G:GLU91
|
4.9
|
55.5
|
1.0
|
|
Arsenic binding site 8 out
of 11 in 4w9f
Go back to
Arsenic Binding Sites List in 4w9f
Arsenic binding site 8 out
of 11 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5)
Mono view
Stereo pair view
|
A full contact list of Arsenic with other atoms in the As binding
site number 8 of Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:As77
b:58.5
occ:0.94
|
AS
|
I:CAS77
|
0.0
|
58.5
|
0.9
|
CE2
|
I:CAS77
|
2.0
|
56.7
|
0.9
|
CE1
|
I:CAS77
|
2.0
|
57.1
|
0.9
|
SG
|
I:CAS77
|
2.2
|
44.6
|
0.9
|
CB
|
I:CAS77
|
3.1
|
39.5
|
0.9
|
CA
|
I:CAS77
|
3.5
|
36.5
|
0.9
|
CA
|
I:GLY106
|
3.8
|
40.1
|
1.0
|
N
|
I:GLY106
|
4.0
|
40.0
|
1.0
|
O
|
I:THR105
|
4.1
|
41.5
|
1.0
|
C
|
I:CAS77
|
4.1
|
35.5
|
0.9
|
C
|
I:THR105
|
4.1
|
42.2
|
1.0
|
N
|
I:ASN78
|
4.3
|
35.4
|
1.0
|
N
|
I:CAS77
|
4.7
|
35.9
|
0.9
|
NH2
|
I:ARG79
|
4.8
|
62.8
|
1.0
|
CE2
|
I:PHE148
|
4.9
|
57.5
|
1.0
|
O
|
I:CAS77
|
4.9
|
34.9
|
0.9
|
O
|
I:GLY104
|
4.9
|
46.7
|
1.0
|
O
|
I:PHE76
|
5.0
|
37.3
|
1.0
|
|
Arsenic binding site 9 out
of 11 in 4w9f
Go back to
Arsenic Binding Sites List in 4w9f
Arsenic binding site 9 out
of 11 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5)
Mono view
Stereo pair view
|
A full contact list of Arsenic with other atoms in the As binding
site number 9 of Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
J:As89
b:66.9
occ:0.88
|
AS
|
J:CAS89
|
0.0
|
66.9
|
0.9
|
CE1
|
J:CAS89
|
2.0
|
67.0
|
0.9
|
CE2
|
J:CAS89
|
2.0
|
69.0
|
0.9
|
SG
|
J:CAS89
|
2.2
|
49.2
|
0.9
|
CB
|
J:CAS89
|
3.1
|
42.3
|
0.9
|
CA
|
J:CAS89
|
3.7
|
37.8
|
0.9
|
O
|
J:HOH259
|
3.7
|
53.7
|
1.0
|
N
|
J:ILE90
|
4.1
|
34.0
|
1.0
|
C
|
J:CAS89
|
4.2
|
35.3
|
0.9
|
O
|
J:ILE90
|
4.6
|
34.8
|
1.0
|
O
|
J:HOH233
|
4.6
|
45.4
|
1.0
|
C
|
J:ILE90
|
4.8
|
34.1
|
1.0
|
OE2
|
J:GLU91
|
5.0
|
48.9
|
1.0
|
|
Arsenic binding site 10 out
of 11 in 4w9f
Go back to
Arsenic Binding Sites List in 4w9f
Arsenic binding site 10 out
of 11 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5)
Mono view
Stereo pair view
|
A full contact list of Arsenic with other atoms in the As binding
site number 10 of Pvhl:Elob:Eloc in Complex with (2S,4R)-1-(3,3-Dimethylbutanoyl)-4- Hydroxy-N-(4-(4-Methylthiazol-5-Yl)Benzyl)Pyrrolidine-2-Carboxamide (Ligand 5) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
K:As112
b:0.8
occ:1.00
|
AS
|
K:CAS112
|
0.0
|
0.8
|
1.0
|
CE1
|
K:CAS112
|
2.0
|
1.0
|
1.0
|
CE2
|
K:CAS112
|
2.0
|
0.3
|
1.0
|
SG
|
K:CAS112
|
2.2
|
0.9
|
1.0
|
CB
|
K:CAS112
|
3.1
|
90.1
|
1.0
|
CB
|
L:THR157
|
3.2
|
41.4
|
1.0
|
N
|
K:CAS112
|
3.3
|
77.2
|
1.0
|
N
|
L:LEU158
|
3.5
|
36.1
|
1.0
|
N
|
L:LYS159
|
3.6
|
35.7
|
1.0
|
OG1
|
L:THR157
|
3.8
|
43.7
|
1.0
|
C
|
K:ASP111
|
3.8
|
82.8
|
1.0
|
CA
|
K:CAS112
|
3.9
|
72.4
|
1.0
|
CA
|
L:THR157
|
4.0
|
38.8
|
1.0
|
CB
|
L:LYS159
|
4.0
|
40.9
|
1.0
|
C
|
L:THR157
|
4.0
|
36.9
|
1.0
|
CG2
|
L:THR157
|
4.0
|
42.9
|
1.0
|
CA
|
K:ASP111
|
4.1
|
78.8
|
1.0
|
CA
|
L:LEU158
|
4.3
|
35.0
|
1.0
|
O
|
K:LEU110
|
4.3
|
81.1
|
1.0
|
CA
|
L:LYS159
|
4.4
|
37.8
|
1.0
|
CB
|
L:LEU158
|
4.5
|
36.2
|
1.0
|
C
|
L:LEU158
|
4.5
|
35.0
|
1.0
|
O
|
K:ASP111
|
4.5
|
87.3
|
1.0
|
O
|
K:ALA107
|
4.6
|
46.5
|
1.0
|
C
|
K:CAS112
|
4.9
|
57.2
|
1.0
|
O
|
L:THR157
|
5.0
|
33.7
|
1.0
|
C
|
K:LEU110
|
5.0
|
75.8
|
1.0
|
|
Reference:
C.Galdeano,
M.S.Gadd,
P.Soares,
S.Scaffidi,
I.Van Molle,
I.Birced,
S.Hewitt,
D.M.Dias,
A.Ciulli.
Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction Between the Von Hippel-Lindau (Vhl) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (Hif) Alpha Subunit with in Vitro Nanomolar Affinities. J.Med.Chem. V. 57 8657 2014.
ISSN: ISSN 0022-2623
PubMed: 25166285
DOI: 10.1021/JM5011258
Page generated: Wed Jul 10 12:30:11 2024
|