Receptor
PDB id Resolution Class Description Source Keywords
3dwb 2.38 Å EC: 3.4.24.71 STRUCTURE OF HUMAN ECE-1 COMPLEXED WITH PHOSPHORAMIDON HOMO SAPIENS PROTEIN DISEASE MUTATION GLYCOPROTEIN HIRSCHSPRUNG DISEASHYDROLASE MEMBRANE METAL-BINDING METALLOPROTEASE PHOSPHPROTEASE SIGNAL-ANCHOR TRANSMEMBRANE MCH_ECE_H_25A1_LT1.
Ref.: STRUCTURE OF HUMAN ENDOTHELIN-CONVERTING ENZYME I C WITH PHOSPHORAMIDON J.MOL.BIOL. V. 385 178 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5HD A:816;
 Invalid;
 none;
 submit data
204.306 C11 H24 O3 C(CCO...
RDF A:817;
 Valid;
 none;
 ic50 = 0.65 uM
543.504 C23 H34 N3 O10 P C[C@H...
ZN A:771;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DWB 2.38 Å EC: 3.4.24.71 STRUCTURE OF HUMAN ECE-1 COMPLEXED WITH PHOSPHORAMIDON HOMO SAPIENS PROTEIN DISEASE MUTATION GLYCOPROTEIN HIRSCHSPRUNG DISEASHYDROLASE MEMBRANE METAL-BINDING METALLOPROTEASE PHOSPHPROTEASE SIGNAL-ANCHOR TRANSMEMBRANE MCH_ECE_H_25A1_LT1.
Ref.: STRUCTURE OF HUMAN ENDOTHELIN-CONVERTING ENZYME I C WITH PHOSPHORAMIDON J.MOL.BIOL. V. 385 178 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DWB ic50 = 0.65 uM RDF C23 H34 N3 O10 P C[C@H]1[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DWB ic50 = 0.65 uM RDF C23 H34 N3 O10 P C[C@H]1[C@....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1R1H Ki = 1.2 nM BIR C21 H27 N2 O5 P C[C@@H](C(....
2 1DMT - RDF C23 H34 N3 O10 P C[C@H]1[C@....
3 2YB9 ic50 = 0.6 nM HA0 C24 H30 N2 O6 CCC[C@H](C....
4 5JMY - 6LD C22 H25 N O5 C[C@H](C[C....
5 4CTH - RDF C23 H34 N3 O10 P C[C@H]1[C@....
6 1Y8J ic50 = 0.04 uM STS C15 H16 N3 S c1ccc(cc1)....
7 1R1J Ki = 2.3 nM OIR C21 H24 N2 O4 S C[C@@H](C(....
8 6SUK ic50 = 8 nM FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
9 3DWB ic50 = 0.65 uM RDF C23 H34 N3 O10 P C[C@H]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RDF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RDF 1 1
2 0ZN 0.509259 0.632353
3 FLX 0.405172 0.820895
Similar Ligands (3D)
Ligand no: 1; Ligand: RDF; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DWB; Ligand: RDF; 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: 3dwb.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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