Receptor
PDB id Resolution Class Description Source Keywords
3UP3 1.25 Å NON-ENZYME: BINDING NUCLEAR RECEPTOR DAF-12 FROM HOOKWORM ANCYLOSTOMA CEYLANICUM COMPLEX WITH (25S)-CHOLESTENOIC ACID ANCYLOSTOMA CEYLANICUM LIGAND BINDING DOMAIN NEMATODE STEROID BINDING PROTEIN- TRANSCRIPTION COMPLEX
Ref.: STRUCTURAL CONSERVATION OF LIGAND BINDING REVEALS A ACID-LIKE SIGNALING PATHWAY IN NEMATODES. J.BIOL.CHEM. V. 287 4894 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:200;
A:300;
A:400;
A:686;
A:687;
A:700;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
XCA A:100;
Valid;
none;
submit data
414.621 C27 H42 O3 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UP3 1.25 Å NON-ENZYME: BINDING NUCLEAR RECEPTOR DAF-12 FROM HOOKWORM ANCYLOSTOMA CEYLANICUM COMPLEX WITH (25S)-CHOLESTENOIC ACID ANCYLOSTOMA CEYLANICUM LIGAND BINDING DOMAIN NEMATODE STEROID BINDING PROTEIN- TRANSCRIPTION COMPLEX
Ref.: STRUCTURAL CONSERVATION OF LIGAND BINDING REVEALS A ACID-LIKE SIGNALING PATHWAY IN NEMATODES. J.BIOL.CHEM. V. 287 4894 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 3UP0 - D7S C27 H42 O3 C[C@H](CCC....
2 3UP3 - XCA C27 H42 O3 C[C@H](CCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 3UP0 - D7S C27 H42 O3 C[C@H](CCC....
2 3UP3 - XCA C27 H42 O3 C[C@H](CCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 3UP0 - D7S C27 H42 O3 C[C@H](CCC....
2 3UP3 - XCA C27 H42 O3 C[C@H](CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XCA; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 XCA 1 1
2 DL4 0.556701 0.926829
3 CLR 0.46 0.829268
4 Y01 0.454545 0.883721
5 HC3 0.427184 0.902439
6 K2B 0.421569 0.756098
Similar Ligands (3D)
Ligand no: 1; Ligand: XCA; Similar ligands found: 9
No: Ligand Similarity coefficient
1 D7S 0.9656
2 DL7 0.9430
3 HC2 0.9375
4 5JK 0.9322
5 HCR 0.9270
6 0T9 0.9251
7 L39 0.9058
8 TH2 0.8892
9 LAN 0.8628
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UP3; Ligand: XCA; 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: 3up3.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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