Receptor
PDB id Resolution Class Description Source Keywords
2R40 2.4 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF 20E BOUND ECR/USP HELIOTHIS VIRESCENS NUCLEAR RECEPTOR LIGAND-BINDING DOMAIN ANTI-PARALLEL ALPHA-SANDWICH ECDYSONE RECEPTOR ECR GENE REGULATION
Ref.: CRITICAL ROLE OF DESOLVATION IN THE BINDING OF 20-HYDROXYECDYSONE TO THE ECDYSONE RECEPTOR J.BIOL.CHEM. V. 282 32924 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
20E D:9001;
Valid;
none;
submit data
480.634 C27 H44 O7 C[C@]...
EPH A:600;
Valid;
none;
submit data
709.933 C39 H68 N O8 P CCCC=...
FLC D:9400;
Invalid;
none;
submit data
189.1 C6 H5 O7 C(C(=...
GOL D:9500;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 D:1327;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R40 2.4 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF 20E BOUND ECR/USP HELIOTHIS VIRESCENS NUCLEAR RECEPTOR LIGAND-BINDING DOMAIN ANTI-PARALLEL ALPHA-SANDWICH ECDYSONE RECEPTOR ECR GENE REGULATION
Ref.: CRITICAL ROLE OF DESOLVATION IN THE BINDING OF 20-HYDROXYECDYSONE TO THE ECDYSONE RECEPTOR J.BIOL.CHEM. V. 282 32924 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 2R40 - EPH C39 H68 N O8 P CCCC=CCC=C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2R40 - EPH C39 H68 N O8 P CCCC=CCC=C....
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 3FC6 - REA C20 H28 O2 CC1=C(C(CC....
2 3FAL ic50 = 165 nM LO2 C22 H24 Cl F6 N O3 CCCC[N@](C....
3 2R40 - EPH C39 H68 N O8 P CCCC=CCC=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 20E; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 20E 1 1
Ligand no: 2; Ligand: EPH; Similar ligands found: 77
No: Ligand ECFP6 Tc MDL keys Tc
1 EPH 1 1
2 GP7 0.847059 1
3 L9Q 0.752941 1
4 LOP 0.752941 1
5 6OU 0.752941 1
6 PEK 0.741573 1
7 ZPE 0.715909 1
8 PSC 0.673684 0.79661
9 8PE 0.647059 0.980769
10 PEV 0.647059 0.980769
11 PTY 0.647059 0.980769
12 PEH 0.647059 0.980769
13 PEF 0.647059 0.980769
14 9PE 0.639535 0.980769
15 PCW 0.634409 0.79661
16 P50 0.610526 0.924528
17 D3D 0.595745 0.830189
18 PGW 0.595745 0.830189
19 PGV 0.589474 0.830189
20 DR9 0.589474 0.830189
21 P6L 0.583333 0.830189
22 DLP 0.58 0.728814
23 OZ2 0.57732 0.830189
24 D21 0.566667 0.792453
25 T7X 0.563107 0.711864
26 B7N 0.555556 0.711864
27 PLD 0.537634 0.779661
28 HGX 0.537634 0.779661
29 PC7 0.537634 0.779661
30 HGP 0.537634 0.779661
31 6PL 0.537634 0.779661
32 LIO 0.537634 0.779661
33 PEE 0.532609 0.962264
34 POV 0.53 0.728814
35 L9R 0.53 0.728814
36 PIE 0.519608 0.666667
37 XP5 0.516129 0.779661
38 CD4 0.51087 0.807692
39 P5S 0.505263 0.888889
40 P3A 0.504854 0.796296
41 LHG 0.5 0.811321
42 PGT 0.5 0.811321
43 PCK 0.480769 0.741935
44 CN3 0.47 0.807692
45 6PH 0.466667 0.773585
46 LPP 0.466667 0.773585
47 3PH 0.466667 0.773585
48 F57 0.466667 0.773585
49 7PH 0.466667 0.773585
50 PII 0.464646 0.694915
51 3PE 0.463918 0.867925
52 PSF 0.463158 0.888889
53 PX8 0.461538 0.754717
54 7P9 0.461538 0.773585
55 PX2 0.461538 0.754717
56 44G 0.457447 0.811321
57 PIZ 0.451923 0.694915
58 42H 0.45098 0.830508
59 CN6 0.45 0.807692
60 PGK 0.447619 0.767857
61 PD7 0.444444 0.773585
62 CDL 0.443299 0.735849
63 IP9 0.442308 0.694915
64 MC3 0.44 0.711864
65 PC1 0.44 0.711864
66 PCF 0.44 0.711864
67 DGG 0.435185 0.767857
68 PIF 0.427184 0.683333
69 S12 0.427184 0.888889
70 M7U 0.424242 0.773585
71 44E 0.422222 0.773585
72 8ND 0.419355 0.716981
73 PDK 0.418803 0.819672
74 NKP 0.416667 0.792453
75 52N 0.415094 0.683333
76 PIO 0.415094 0.683333
77 AGA 0.401961 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R40; Ligand: EPH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2r40.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2R40; Ligand: 20E; 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: 2r40.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2R40; Ligand: EPH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2r40.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2R40; Ligand: EPH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2r40.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2R40; Ligand: 20E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2r40.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2R40; Ligand: 20E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2r40.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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