Receptor
PDB id Resolution Class Description Source Keywords
5AFH 2.4 Å NON-ENZYME: SIGNAL_HORMONE ALPHA7-ACHBP IN COMPLEX WITH LOBELINE HOMO SAPIENS, LYMNAEA STAGNALIS TRANSPORT PROTEIN PENTAMERIC LIGAND-GATED ION CHANNELS CYSRECEPTOR NICOTINIC ACETYLCHOLINE RECEPTOR ALLOSTERIC MODUDRUG DISCOVERY
Ref.: MOLECULAR BLUEPRINT OF ALLOSTERIC BINDING SITES IN HOMOLOGUE OF THE AGONIST-BINDING DOMAIN OF THE ALPH NICOTINIC ACETYLCHOLINE RECEPTOR. PROC.NATL.ACAD.SCI.USA V. 112 E2543 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG J:1;
H:1;
G:1;
I:1;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
408.404 n/a O=C(N...
L0B E:1205;
D:1205;
B:1205;
A:1205;
C:1205;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 submit data
337.455 C22 H27 N O2 CN1[C...
NAG NAG BMA MAN F:1;
 Invalid;
 none;
 submit data
732.686 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OUH 2.5 Å NON-ENZYME: SIGNAL_HORMONE HUMANIZED ALPHA-ACHBP (ACETYLCHOLINE BINDING PROTEIN) IN COM LOBELINE. HOMO SAPIENS ACETYLCHOLINE BINDING PROTEIN NICOTINIC ACETYLCHOLINE RECEPCHOLINE-BINDING PROTEIN
Ref.: AN ALLOSTERIC BINDING SITE OF THE ALPHA 7 NICOTINIC ACETYLCHOLINE RECEPTOR REVEALED IN A HUMANIZED ACETYLCHOLINE-BINDING PROTEIN. J. BIOL. CHEM. V. 293 2534 2018
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 5AFH - L0B C22 H27 N O2 CN1[C@@H](....
2 5OUH - L0B C22 H27 N O2 CN1[C@@H](....
3 5AFK ic50 = 132 uM 5VU C11 H12 F2 N2 O c1cc(c(cc1....
4 5AFN ic50 = 34 uM OJD C12 H15 N O c1ccc(cc1)....
5 5AFJ ic50 = 42 uM 42R C13 H14 Br N O2 C[C@@]1(CN....
6 5AFL ic50 = 398 uM FHV C12 H16 N2 O Cc1cccc(c1....
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 5AFH - L0B C22 H27 N O2 CN1[C@@H](....
2 5OUH - L0B C22 H27 N O2 CN1[C@@H](....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 2XYT Ki = 509.2 nM TC9 C37 H42 N2 O6 C[N@H+]1CC....
2 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
3 4QAC Kd = 0.0004 uM KK3 C17 H19 F3 N4 CC1CCN(CC1....
4 1UW6 Kd = 45.2 nM NCT C10 H14 N2 C[N@@]1CCC....
5 3WTM Kd = 0.1 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
6 5J5G Kd = 0.03 uM 6GF C23 H22 N6 O COc1ccc(cc....
7 3WTN Kd = 0.091 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
8 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
9 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
10 5AFH - L0B C22 H27 N O2 CN1[C@@H](....
11 5OUH - L0B C22 H27 N O2 CN1[C@@H](....
12 5AFK ic50 = 132 uM 5VU C11 H12 F2 N2 O c1cc(c(cc1....
13 5AFN ic50 = 34 uM OJD C12 H15 N O c1ccc(cc1)....
14 4UXU - MLK C37 H50 N2 O10 CC[N@]1C[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: L0B; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 L0B 1 1
2 LOB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: L0B; Similar ligands found: 6
No: Ligand Similarity coefficient
1 JPM 0.8718
2 IWX 0.8712
3 3O0 0.8684
4 1G4 0.8633
5 6EZ 0.8568
6 C70 0.8548
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OUH; Ligand: L0B; 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: 5ouh.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5OUH; Ligand: L0B; 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: 5ouh.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5OUH; Ligand: L0B; 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: 5ouh.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5OUH; Ligand: L0B; 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: 5ouh.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5OUH; Ligand: L0B; 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: 5ouh.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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