Receptor
PDB id Resolution Class Description Source Keywords
4JKV 2.45 Å NON-ENZYME: OTHER STRUCTURE OF THE HUMAN SMOOTHENED 7TM RECEPTOR IN COMPLEX WI ANTITUMOR AGENT ESCHERICHIA COLI, HOMO SAPIENS HUMAN SMOOTHENED RECEPTOR ANTITUMOR AGENT NOVEL PROTEIN ENGINEERING GPCR NETWORK MEMBRANE PROTEIN PSI-BIOLOGY SGENOMICS GPCR MEMBRANE
Ref.: STRUCTURE OF THE HUMAN SMOOTHENED RECEPTOR BOUND TO ANTITUMOUR AGENT. NATURE V. 497 338 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OLC B:602;
A:603;
B:603;
A:602;
A:604;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
356.54 C21 H40 O4 CCCCC...
PEG A:607;
B:605;
 Invalid;
Invalid;
 none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
1KS A:601;
B:601;
 Valid;
Valid;
 none;
none;
 submit data
512.502 C26 H24 F4 N6 O Cn1c(...
OLA B:604;
A:606;
A:605;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
282.461 C18 H34 O2 CCCCC...
PGE A:608;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 C(COC...
PG4 A:609;
 Invalid;
 none;
 submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JKV 2.45 Å NON-ENZYME: OTHER STRUCTURE OF THE HUMAN SMOOTHENED 7TM RECEPTOR IN COMPLEX WI ANTITUMOR AGENT ESCHERICHIA COLI, HOMO SAPIENS HUMAN SMOOTHENED RECEPTOR ANTITUMOR AGENT NOVEL PROTEIN ENGINEERING GPCR NETWORK MEMBRANE PROTEIN PSI-BIOLOGY SGENOMICS GPCR MEMBRANE
Ref.: STRUCTURE OF THE HUMAN SMOOTHENED RECEPTOR BOUND TO ANTITUMOUR AGENT. NATURE V. 497 338 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4JKV - 1KS C26 H24 F4 N6 O Cn1c(ccn1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4JKV - 1KS C26 H24 F4 N6 O Cn1c(ccn1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4JKV - 1KS C26 H24 F4 N6 O Cn1c(ccn1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1KS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1KS 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1KS; 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 : 4JKV; Ligand: 1KS; 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: 4jkv.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4JKV; Ligand: 1KS; 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: 4jkv.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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