Receptor
PDB id Resolution Class Description Source Keywords
6TOD 2.11 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH E HOMO SAPIENS 7TM GPCR MEMBRANE PROTEIN
Ref.: COMPARISON OF OREXIN 1 AND OREXIN 2 LIGAND BINDING USING X-RAY CRYSTALLOGRAPHY AND COMPUTATIONAL ANALY J.MED.CHEM. V. 63 1528 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SOG B:421;
A:411;
B:408;
A:418;
B:416;
A:409;
A:419;
A:425;
A:426;
A:421;
A:408;
B:427;
A:423;
B:419;
B:415;
A:427;
B:412;
A:428;
B:424;
B:430;
A:412;
B:428;
B:417;
B:423;
B:406;
B:429;
B:409;
B:426;
A:424;
A:407;
B:410;
B:422;
A:413;
B:425;
A:420;
B:418;
B:413;
A:422;
B:420;
A:414;
B:407;
A:416;
B:414;
A:417;
B:411;
A:410;
A:415;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
308.434 C14 H28 O5 S CCCCC...
SO4 B:403;
B:402;
A:402;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
PGW A:429;
B:431;
 Invalid;
Invalid;
 none;
none;
 submit data
749.007 C40 H77 O10 P CCCCC...
CIT A:406;
 Invalid;
 none;
 submit data
192.124 C6 H8 O7 C(C(=...
PG4 A:404;
A:405;
A:403;
B:404;
B:405;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
194.226 C8 H18 O5 C(COC...
NA B:432;
A:430;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
7MA A:401;
B:401;
 Valid;
Valid;
 none;
none;
 submit data
454.542 C23 H26 N4 O4 S CCN(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6TOD 2.11 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH E HOMO SAPIENS 7TM GPCR MEMBRANE PROTEIN
Ref.: COMPARISON OF OREXIN 1 AND OREXIN 2 LIGAND BINDING USING X-RAY CRYSTALLOGRAPHY AND COMPUTATIONAL ANALY J.MED.CHEM. V. 63 1528 2020
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 6TOS - NRE C20 H23 Br F N3 O2 C[C@H]1CC[....
2 6TOD - 7MA C23 H26 N4 O4 S CCN(Cc1ccc....
3 6TOT - NRK C22 H20 F2 N4 O2 Cc1c(cnc(n....
4 6TP6 - NT5 C24 H25 F N4 O2 Cc1ccc(c(c....
5 6TO7 - SUV C23 H23 Cl N6 O2 Cc1ccc(c(c....
6 6TQ4 - NV8 C21 H23 N3 O3 S c1ccc(cc1)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6TOS - NRE C20 H23 Br F N3 O2 C[C@H]1CC[....
2 6TOD - 7MA C23 H26 N4 O4 S CCN(Cc1ccc....
3 6TOT - NRK C22 H20 F2 N4 O2 Cc1c(cnc(n....
4 6TP6 - NT5 C24 H25 F N4 O2 Cc1ccc(c(c....
5 6TO7 - SUV C23 H23 Cl N6 O2 Cc1ccc(c(c....
6 6TQ4 - NV8 C21 H23 N3 O3 S c1ccc(cc1)....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 6TOS - NRE C20 H23 Br F N3 O2 C[C@H]1CC[....
2 6TOD - 7MA C23 H26 N4 O4 S CCN(Cc1ccc....
3 6TOT - NRK C22 H20 F2 N4 O2 Cc1c(cnc(n....
4 6TP6 - NT5 C24 H25 F N4 O2 Cc1ccc(c(c....
5 6TO7 - SUV C23 H23 Cl N6 O2 Cc1ccc(c(c....
6 6TQ4 - NV8 C21 H23 N3 O3 S c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7MA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7MA 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 7MA; 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 : 6TOD; Ligand: 7MA; 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: 6tod.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6TOD; Ligand: 7MA; 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: 6tod.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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