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Receptor
PDB id Resolution Class Description Source Keywords
4REF 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF TR3 LBD_L449W IN COMPLEX WITH MOLECULE HOMO SAPIENS LBD TRANSCRIPTION
Ref.: INDUCTION OF AUTOPHAGIC DEATH IN CANCER CELLS BY AG TR3 AND ATTENUATING AKT2 ACTIVITY CHEM.BIOL. V. 22 1040 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3N0 A:302;
Valid;
none;
submit data
224.253 C12 H16 O4 CCCCC...
GOL A:303;
A:304;
A:301;
B:301;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4REF 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF TR3 LBD_L449W IN COMPLEX WITH MOLECULE HOMO SAPIENS LBD TRANSCRIPTION
Ref.: INDUCTION OF AUTOPHAGIC DEATH IN CANCER CELLS BY AG TR3 AND ATTENUATING AKT2 ACTIVITY CHEM.BIOL. V. 22 1040 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4WHG - 3NB C14 H20 O4 CCCCCCCC(=....
2 4RE8 - 3MJ C18 H28 O4 CCCCCCCCCC....
3 4REF - 3N0 C12 H16 O4 CCCCCC(=O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4WHG - 3NB C14 H20 O4 CCCCCCCC(=....
2 4RE8 - 3MJ C18 H28 O4 CCCCCCCCCC....
3 4REF - 3N0 C12 H16 O4 CCCCCC(=O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 4WHG - 3NB C14 H20 O4 CCCCCCCC(=....
2 4RE8 - 3MJ C18 H28 O4 CCCCCCCCCC....
3 4REF - 3N0 C12 H16 O4 CCCCCC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3N0; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3N0 1 1
2 3NB 0.825 0.941176
3 3MJ 0.804878 0.941176
4 EGR 0.404255 0.694444
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4REF; Ligand: 3N0; Similar sites found with APoc: 50
This union binding pocket(no: 1) in the query (biounit: 4ref.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5NNT DPV None
3 1OW4 2AN 1.55039
4 6CB2 OLC 2.34375
5 3F3E LEU 2.34375
6 4L9Z OXL 3.125
7 2VVM PRO 3.125
8 4N02 FNR 3.125
9 2ALG DAO 3.26087
10 2ALG HP6 3.26087
11 5XJ8 NKO 3.48259
12 2XMY CDK 3.51562
13 4AQL TXC 3.51562
14 4D7M TDC 3.68664
15 2BCG GER 3.90625
16 5OWC AYZ 4.09836
17 2BW7 ECS 4.10959
18 3D78 NBB 4.20168
19 4TWP AXI 4.29688
20 4PGK Y69 4.5082
21 4U8P UDP 4.6875
22 4U8P FDA 4.6875
23 3VVY ET 5.15464
24 5ECP ATP 5.46875
25 5IUW IAC 5.46875
26 3T58 FAD 5.85938
27 2WUF KEM 5.85938
28 3GZ9 D32 6.25
29 5FQK 6NT 6.25
30 6BQC LOP 6.64062
31 3NB0 G6P 7.03125
32 5EW9 5VC 7.42188
33 2D5Z L35 7.80142
34 3R3V FAH 7.8125
35 4KBS PX2 7.90698
36 3CHT 4NB 8.59375
37 6F6E PLM 10.1266
38 4URX HXY 10.8108
39 1HBK MYR 13.4831
40 1XW6 GSH 14.2202
41 1B4N GUA 16.4062
42 2AIB ERG 20.4082
43 1MID LAP 23.0769
44 5ZCO CHD 26.087
45 5HCV 60R 30.8594
46 1YOK P6L 32.4219
47 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 35.2174
48 5AAV GW5 36.5079
49 2QE4 JJ3 37.0968
50 1DB1 VDX 38.2812
Pocket No.: 2; Query (leader) PDB : 4REF; Ligand: 3N0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ref.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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