Receptor
PDB id Resolution Class Description Source Keywords
5LXB 2.34 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF A MUTANT BINDING PROTEIN (5HTBP-ACHBP) WITH PALONOSETRON APLYSIA CALIFORNICA CYS-LOOP RECEPTOR 5-HT3 RECEPTOR ACETYLCHOLINE BINDING PRO
Ref.: PALONOSETRON-5-HT3 RECEPTOR INTERACTIONS AS SHOWN B BINDING PROTEIN COCRYSTAL STRUCTURE. ACS CHEM NEUROSCI V. 7 1641 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7A9 E:302;
D:302;
C:302;
H:301;
J:302;
G:302;
B:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
submit data
296.407 C19 H24 N2 O c1cc2...
NAG J:301;
E:301;
F:301;
G:301;
A:301;
C:301;
D:301;
I:301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LXB 2.34 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF A MUTANT BINDING PROTEIN (5HTBP-ACHBP) WITH PALONOSETRON APLYSIA CALIFORNICA CYS-LOOP RECEPTOR 5-HT3 RECEPTOR ACETYLCHOLINE BINDING PRO
Ref.: PALONOSETRON-5-HT3 RECEPTOR INTERACTIONS AS SHOWN B BINDING PROTEIN COCRYSTAL STRUCTURE. ACS CHEM NEUROSCI V. 7 1641 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 5LXB - 7A9 C19 H24 N2 O c1cc2c3c(c....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2WNC Kd = 479 nM TKT C17 H20 N2 O2 CN1[C@H]2C....
2 2XYT Ki = 509.2 nM TC9 C37 H42 N2 O6 C[N@H+]1CC....
3 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
4 4DBM Kd = 24 nM 0J0 C22 H28 N5 O2 CN1c2ccccc....
5 3C79 Kd = 63 nM IM4 C9 H10 Cl N5 O2 c1cc(ncc1C....
6 2BYR Kd = 2.8 nM MLK C37 H50 N2 O10 CC[N@]1C[C....
7 4XHE - 40P C41 H61 N O9 C[C@H]1C[C....
8 2WNJ Kd = 330 nM ZY7 C19 H20 N2 O2 COc1ccc(c(....
9 2BYS Kd = 0.3 nM LOB C22 H27 N O2 C[N@@]1[C@....
10 2PGZ Kd = 1.8 uM COC C17 H21 N O4 C[N@]1[C@H....
11 2XNV Ki = 5 uM VU3 C21 H24 N2 c1ccc(cc1)....
12 5AIN - QMR C13 H13 N3 c1cnc2cc3c....
13 2WN9 Kd = 3 nM ZY5 C18 H18 N2 O2 COc1cc(ccc....
14 3C84 Kd = 14 nM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
15 2XYS Ki = 38 nM SY9 C21 H22 N2 O2 c1ccc2c(c1....
16 4BFQ - 083 C21 H18 N6 Cc1cc(nc(n....
17 4XK9 - 41J C42 H63 N O7 C[C@H]1C[C....
18 2YME Kd = 549 nM CWB C18 H24 N4 O Cn1c2ccccc....
19 5LXB - 7A9 C19 H24 N2 O c1cc2c3c(c....
20 4ZJS - 4P0 C10 H15 N O CC(=O)C1=C....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 2WNC Kd = 479 nM TKT C17 H20 N2 O2 CN1[C@H]2C....
2 4DBM Kd = 24 nM 0J0 C22 H28 N5 O2 CN1c2ccccc....
3 3C79 Kd = 63 nM IM4 C9 H10 Cl N5 O2 c1cc(ncc1C....
4 2BYR Kd = 2.8 nM MLK C37 H50 N2 O10 CC[N@]1C[C....
5 4XHE - 40P C41 H61 N O9 C[C@H]1C[C....
6 2WNJ Kd = 330 nM ZY7 C19 H20 N2 O2 COc1ccc(c(....
7 2BYS Kd = 0.3 nM LOB C22 H27 N O2 C[N@@]1[C@....
8 2PGZ Kd = 1.8 uM COC C17 H21 N O4 C[N@]1[C@H....
9 2XNV Ki = 5 uM VU3 C21 H24 N2 c1ccc(cc1)....
10 5AIN - QMR C13 H13 N3 c1cnc2cc3c....
11 2WN9 Kd = 3 nM ZY5 C18 H18 N2 O2 COc1cc(ccc....
12 3C84 Kd = 14 nM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
13 2XYS Ki = 38 nM SY9 C21 H22 N2 O2 c1ccc2c(c1....
14 4BFQ - 083 C21 H18 N6 Cc1cc(nc(n....
15 4XK9 - 41J C42 H63 N O7 C[C@H]1C[C....
16 2YME Kd = 549 nM CWB C18 H24 N4 O Cn1c2ccccc....
17 3ZDG Ki = 0.079 uM XRX C9 H20 N2 O2 C[C@H](CCO....
18 5J5I Kd = 0.13 uM 6GM C22 H20 N6 O c1ccnc(c1)....
19 5J5F Kd = 0.33 uM 6GH C20 H18 N6 S c1ccnc(c1)....
20 3ZDH Ki = 0.045 uM XRS C10 H19 N3 O C[C@H](CCO....
21 3WTL Kd = 0.092 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
22 3WTO Kd = 0.119 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
23 3WTJ Kd = 0.297 uM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
24 5AFJ ic50 = 42 uM 42R C13 H14 Br N O2 C[C@@]1(CN....
25 5AFL ic50 = 398 uM FHV C12 H16 N2 O Cc1cccc(c1....
26 5LXB - 7A9 C19 H24 N2 O c1cc2c3c(c....
27 4ZJS - 4P0 C10 H15 N O CC(=O)C1=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7A9; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7A9 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LXB; Ligand: 7A9; 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: 5lxb.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5LXB; Ligand: 7A9; 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: 5lxb.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5LXB; Ligand: 7A9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5lxb.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5LXB; Ligand: 7A9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5lxb.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5LXB; Ligand: 7A9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5lxb.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5LXB; Ligand: 7A9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5lxb.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5LXB; Ligand: 7A9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5lxb.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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