Receptor
PDB id Resolution Class Description Source Keywords
4b5d 2.2 Å NON-ENZYME: BINDING CAPITELLA TELETA ACHBP IN COMPLEX WITH PSYCHONICLINE (3-((2( AZETIDINYL)METHOXY)-5-((1S,2R)-2-(2-HYDROXYETHYL)CYCLOPROPYP YRIDINE) CAPITELLA TELETA ACETYLCHOLINE-BINDING PROTEIN NICOTINIC RECEPTOR ION CHANN
Ref.: INSIGHTS INTO THE STRUCTURAL DETERMINANTS REQUIRED AFFINITY BINDING OF CHIRAL CYCLOPROPANE-CONTAINING TO ALPHA4BETA2-NICOTINIC ACETYLCHOLINE RECEPTORS: A INTEGRATED APPROACH TO BEHAVIORALLY ACTIVE NICOTINI LIGANDS. J.MED.CHEM. V. 5
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG B:677;
C:677;
D:677;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG F:1;
G:1;
 Invalid;
Invalid;
 none;
none;
 submit data
408.404 n/a O=C(N...
SW4 A:1213;
B:1213;
C:1213;
D:1213;
E:1213;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 Ki = 12.8 nM
248.321 C14 H20 N2 O2 c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AFH 1.88 Å NON-ENZYME: BINDING CAPITELLA TELETA ACHBP IN COMPLEX WITH LOBELINE CAPITELLA TELETA ACETYLCHOLINE-BINDING PROTEIN NICOTINIC RECEPTOR ION CHANN
Ref.: MOLECULAR ACTIONS OF SMOKING CESSATION DRUGS AT ALP NICOTINIC RECEPTORS DEFINED IN CRYSTAL STRUCTURES O HOMOLOGOUS BINDING PROTEIN. PROC.NATL.ACAD.SCI.USA V. 109 9173 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 4AFG Ki = 5 nM QMR C13 H13 N3 c1cnc2cc3c....
2 4AFH Ki = 0.29 nM L0B C22 H27 N O2 CN1[C@@H](....
3 4B5D Ki = 12.8 nM SW4 C14 H20 N2 O2 c1c(cncc1O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 4AFG Ki = 5 nM QMR C13 H13 N3 c1cnc2cc3c....
2 4AFH Ki = 0.29 nM L0B C22 H27 N O2 CN1[C@@H](....
3 4B5D Ki = 12.8 nM SW4 C14 H20 N2 O2 c1c(cncc1O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 4AFG Ki = 5 nM QMR C13 H13 N3 c1cnc2cc3c....
2 4AFH Ki = 0.29 nM L0B C22 H27 N O2 CN1[C@@H](....
3 4B5D Ki = 12.8 nM SW4 C14 H20 N2 O2 c1c(cncc1O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SW4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SW4 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: SW4; Similar ligands found: 13
No: Ligand Similarity coefficient
1 KM2 0.8899
2 9XZ 0.8816
3 GUS 0.8712
4 GAR 0.8683
5 C9Q 0.8662
6 C5P 0.8644
7 26K 0.8606
8 JYM 0.8606
9 K4T 0.8594
10 AHG 0.8585
11 U5P 0.8576
12 IR9 0.8575
13 ROL 0.8563
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AFH; Ligand: L0B; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 4afh.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2BYS LOB 33.0396
2 2BYS LOB 33.0396
3 2BYS LOB 33.0396
4 2BYS LOB 33.0396
Pocket No.: 2; Query (leader) PDB : 4AFH; Ligand: L0B; Similar sites found with APoc: 13
This union binding pocket(no: 2) in the query (biounit: 4afh.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2BYS LOB 33.0396
2 2BYS LOB 33.0396
3 2BYS LOB 33.0396
4 2BYS LOB 33.0396
5 2BYS LOB 33.0396
6 2BYS LOB 33.0396
7 2BYS LOB 33.0396
8 2BYS LOB 33.0396
9 2BYS LOB 33.0396
10 2BYS LOB 33.0396
11 4ZJS 4P0 44.3478
12 4ZJS 4P0 44.3478
13 4ZJS 4P0 44.3478
Pocket No.: 3; Query (leader) PDB : 4AFH; Ligand: L0B; Similar sites found with APoc: 9
This union binding pocket(no: 3) in the query (biounit: 4afh.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2BYS LOB 33.0396
2 2BYS LOB 33.0396
3 2BYS LOB 33.0396
4 2BYS LOB 33.0396
5 2BYS LOB 33.0396
6 2BYS LOB 33.0396
7 2BYS LOB 33.0396
8 2BYS LOB 33.0396
9 4ZJS 4P0 44.3478
Pocket No.: 4; Query (leader) PDB : 4AFH; Ligand: L0B; Similar sites found with APoc: 13
This union binding pocket(no: 4) in the query (biounit: 4afh.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2BYS LOB 33.0396
2 2BYS LOB 33.0396
3 2BYS LOB 33.0396
4 2BYS LOB 33.0396
5 2BYS LOB 33.0396
6 2BYS LOB 33.0396
7 2BYS LOB 33.0396
8 2BYS LOB 33.0396
9 2BYS LOB 33.0396
10 2BYS LOB 33.0396
11 4ZJS 4P0 44.3478
12 4ZJS 4P0 44.3478
13 4ZJS 4P0 44.3478
Pocket No.: 5; Query (leader) PDB : 4AFH; Ligand: L0B; Similar sites found with APoc: 8
This union binding pocket(no: 5) in the query (biounit: 4afh.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2BYS LOB 33.0396
2 2BYS LOB 33.0396
3 2BYS LOB 33.0396
4 2BYS LOB 33.0396
5 2BYS LOB 33.0396
6 2BYS LOB 33.0396
7 2BYS LOB 33.0396
8 2BYS LOB 33.0396
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