Receptor
PDB id Resolution Class Description Source Keywords
5WQC 1.96 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF HUMAN OREXIN 2 RECEPTOR BOUND TO THE SE ANTAGONIST EMPA DETERMINED BY THE SYNCHROTRON LIGHT SOURCE 8 . HOMO SAPIENS, PYROCOCCUS ABYSSI GE5 G PROTEIN-COUPLED RECEPTOR OREXIN NEUROTRANSMITTERS OREXINRECEPTOR OREXIN-A OREXIN-B EMPA N-LINKED GLYCOSYLATIONSIGNALING PROTEIN
Ref.: CRYSTAL STRUCTURES OF HUMAN OREXIN 2 RECEPTOR BOUND SUBTYPE-SELECTIVE ANTAGONIST EMPA STRUCTURE V. 26 7 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:3501;
 Invalid;
 none;
 submit data
238.278 C10 H22 O6 C(COC...
7MA A:2001;
 Valid;
 none;
 submit data
454.542 C23 H26 N4 O4 S CCN(C...
OLA A:3004;
A:3005;
A:3001;
A:3003;
A:3002;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
282.461 C18 H34 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WQC 1.96 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF HUMAN OREXIN 2 RECEPTOR BOUND TO THE SE ANTAGONIST EMPA DETERMINED BY THE SYNCHROTRON LIGHT SOURCE 8 . HOMO SAPIENS, PYROCOCCUS ABYSSI GE5 G PROTEIN-COUPLED RECEPTOR OREXIN NEUROTRANSMITTERS OREXINRECEPTOR OREXIN-A OREXIN-B EMPA N-LINKED GLYCOSYLATIONSIGNALING PROTEIN
Ref.: CRYSTAL STRUCTURES OF HUMAN OREXIN 2 RECEPTOR BOUND SUBTYPE-SELECTIVE ANTAGONIST EMPA STRUCTURE V. 26 7 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4S0V - SUV C23 H23 Cl N6 O2 Cc1ccc(c(c....
2 5WS3 - 7MA C23 H26 N4 O4 S CCN(Cc1ccc....
3 5WQC - 7MA C23 H26 N4 O4 S CCN(Cc1ccc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 4S0V - SUV C23 H23 Cl N6 O2 Cc1ccc(c(c....
2 5WS3 - 7MA C23 H26 N4 O4 S CCN(Cc1ccc....
3 5WQC - 7MA C23 H26 N4 O4 S CCN(Cc1ccc....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 4S0V - SUV C23 H23 Cl N6 O2 Cc1ccc(c(c....
2 5WS3 - 7MA C23 H26 N4 O4 S CCN(Cc1ccc....
3 5WQC - 7MA C23 H26 N4 O4 S CCN(Cc1ccc....
4 6HLO - GBQ C23 H21 F7 N4 O3 C[C@H](c1c....
5 6HLP - GAW C30 H32 F6 N4 O Cc1ccccc1c....
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 : 5WQC; 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: 5wqc.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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