Receptor
PDB id Resolution Class Description Source Keywords
6HLO 2.4 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE NEUROKININ 1 RECEPTOR IN COMPLEX WI SMALL MOLECULE ANTAGONIST APREPITANT HOMO SAPIENS, PYROCOCCUS ABYSSI GE5 7-TM; GPCR; SIGNALLING PROTEIN MEMBRANE PROTEIN
Ref.: CRYSTAL STRUCTURES OF THE HUMAN NEUROKININ 1 RECEPT COMPLEX WITH CLINICALLY USED ANTAGONISTS. NAT COMMUN V. 10 17 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OLA A:1512;
A:1506;
A:1513;
A:1507;
A:1508;
A:1518;
A:1517;
A:1515;
A:1519;
A:1510;
A:1509;
A:1503;
A:1516;
A:1504;
A:1514;
A:1505;
A:1511;
 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;
 submit data
282.461 C18 H34 O2 CCCCC...
CIT A:1502;
 Invalid;
 none;
 submit data
192.124 C6 H8 O7 C(C(=...
OLC A:1522;
A:1521;
A:1520;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
356.54 C21 H40 O4 CCCCC...
GBQ A:1501;
 Valid;
 none;
 submit data
534.427 C23 H21 F7 N4 O3 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HLP 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE NEUROKININ 1 RECEPTOR IN COMPLEX WI SMALL MOLECULE ANTAGONIST NETUPITANT HOMO SAPIENS, PYROCOCCUS ABYSSI GE5 7-TM; GPCR; SIGNALLING PROTEIN MEMBRANE PROTEIN
Ref.: CRYSTAL STRUCTURES OF THE HUMAN NEUROKININ 1 RECEPT COMPLEX WITH CLINICALLY USED ANTAGONISTS. NAT COMMUN V. 10 17 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 6HLO - GBQ C23 H21 F7 N4 O3 C[C@H](c1c....
2 6HLP - GAW C30 H32 F6 N4 O Cc1ccccc1c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6HLO - GBQ C23 H21 F7 N4 O3 C[C@H](c1c....
2 6HLP - GAW C30 H32 F6 N4 O Cc1ccccc1c....
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: GBQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GBQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: GBQ; 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 : 6HLP; Ligand: GAW; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 6hlp.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 5.01931
2 6LM1 D10 5.01931
3 6DEW FOH 8.49057
4 5Z84 CHD 20.339
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