Receptor
PDB id Resolution Class Description Source Keywords
2wnj 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF APLYSIA ACHBP IN COMPLEX WITH DMXBA APLYSIA CALIFORNICA RECEPTOR ACETYLCHOLINE BINDING PROTEIN DMXBA
Ref.: STRUCTURAL DETERMINANTS FOR INTERACTION OF PARTIAL WITH ACETYLCHOLINE BINDING PROTEIN AND NEURONAL ALP NICOTINIC ACETYLCHOLINE RECEPTOR. EMBO J. V. 28 3040 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG B:401;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA MAN A:401;
Invalid;
none;
submit data
732.686 n/a O=C(N...
ZY7 A:301;
B:301;
C:301;
D:301;
E:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
none;
none;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
Kd = 330 nM
308.374 C19 H20 N2 O2 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BYS 2.05 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF ACHBP FROM APLYSIA CALIFORNICA IN COMPLEX WITH LOBELINE APLYSIA CALIFORNICA ACETYLCHOLINE BINDING PROTEIN NICOTINIC ACETYLCHOLINE CONFORMATIONAL FLEXIBILITY LOBELINE RECEPTOR
Ref.: STRUCTURES OF APLYSIA ACHBP COMPLEXES WITH NICOTINIC AGONISTS AND ANTAGONISTS REVEAL DISTINCTIVE BINDING INTERFACES AND CONFORMATIONS. EMBO J. V. 24 3635 2005
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 224 families.
1 2WNC Kd = 479 nM TKT C17 H20 N2 O2 CN1C2CCC1C....
2 2XYT Ki = 509.2 nM TC9 C37 H42 N2 O6 C[NH+]1CCc....
3 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
4 4DBM Kd = 24 nM 0J0 C22 H28 N5 O2 CN1c2ccccc....
5 2WNJ Kd = 330 nM ZY7 C19 H20 N2 O2 COc1ccc(c(....
6 3C79 Kd = 63 nM IM4 C9 H10 Cl N5 O2 c1cc(ncc1C....
7 2BYS Kd = 0.3 nM LOB C22 H27 N O2 CN1C(CCCC1....
8 2PGZ Kd = 1.8 uM COC C17 H21 N O4 CN1C2CCC1C....
9 2XNV Ki = 5 uM VU3 C21 H24 N2 c1ccc(cc1)....
10 2WN9 Kd = 3 nM ZY5 C18 H18 N2 O2 COc1cc(ccc....
11 2BYR Kd = 2.8 nM MLK C37 H50 N2 O10 CCN1CC2(CC....
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 2YME Kd = 549 nM CWB C18 H24 N4 O Cn1c2ccccc....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 172 families.
1 2WNC Kd = 479 nM TKT C17 H20 N2 O2 CN1C2CCC1C....
2 2XYT Ki = 509.2 nM TC9 C37 H42 N2 O6 C[NH+]1CCc....
3 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
4 4DBM Kd = 24 nM 0J0 C22 H28 N5 O2 CN1c2ccccc....
5 2WNJ Kd = 330 nM ZY7 C19 H20 N2 O2 COc1ccc(c(....
6 3C79 Kd = 63 nM IM4 C9 H10 Cl N5 O2 c1cc(ncc1C....
7 2BYS Kd = 0.3 nM LOB C22 H27 N O2 CN1C(CCCC1....
8 2PGZ Kd = 1.8 uM COC C17 H21 N O4 CN1C2CCC1C....
9 2XNV Ki = 5 uM VU3 C21 H24 N2 c1ccc(cc1)....
10 2WN9 Kd = 3 nM ZY5 C18 H18 N2 O2 COc1cc(ccc....
11 2BYR Kd = 2.8 nM MLK C37 H50 N2 O10 CCN1CC2(CC....
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 2YME Kd = 549 nM CWB C18 H24 N4 O Cn1c2ccccc....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 145 families.
1 2WNC Kd = 479 nM TKT C17 H20 N2 O2 CN1C2CCC1C....
2 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
3 4DBM Kd = 24 nM 0J0 C22 H28 N5 O2 CN1c2ccccc....
4 2WNJ Kd = 330 nM ZY7 C19 H20 N2 O2 COc1ccc(c(....
5 3C79 Kd = 63 nM IM4 C9 H10 Cl N5 O2 c1cc(ncc1C....
6 2BYS Kd = 0.3 nM LOB C22 H27 N O2 CN1C(CCCC1....
7 2PGZ Kd = 1.8 uM COC C17 H21 N O4 CN1C2CCC1C....
8 2XNV Ki = 5 uM VU3 C21 H24 N2 c1ccc(cc1)....
9 2WN9 Kd = 3 nM ZY5 C18 H18 N2 O2 COc1cc(ccc....
10 2BYR Kd = 2.8 nM MLK C37 H50 N2 O10 CCN1CC2(CC....
11 3C84 Kd = 14 nM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
12 2XYS Ki = 38 nM SY9 C21 H22 N2 O2 c1ccc2c(c1....
13 4BFQ - 083 C21 H18 N6 Cc1cc(nc(n....
14 2YME Kd = 549 nM CWB C18 H24 N4 O Cn1c2ccccc....
15 3ZDH Ki = 0.045 uM XRS C10 H19 N3 O CC(CCOc1nc....
16 4ALX Ki = 52 nM IZN C16 H21 N O3 COC1CC=C2C....
17 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZY7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ZY7 1 1
2 ZY5 0.739726 0.954545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2bys.bio2) has 80 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 2; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 2bys.bio2) has 92 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4QAC KK3 0.00000004535 0.75261
2 4QAC KK3 0.0000001584 0.72307
3 4AFH L0B 0.00000006022 0.70457
4 2G30 ALA ALA PHE 0.001347 0.46985
5 4NAE 1GP 0.01565 0.46689
6 1Y8E SVR 0.03347 0.45062
7 2F6U CIT 0.03277 0.44797
8 1DDU DDU 0.04023 0.43874
9 4M6T SAM 0.04515 0.43492
10 2VDF OCT 0.01696 0.43052
11 4LO2 GAL BGC 0.04895 0.42476
12 3HNC TTP 0.04961 0.42057
13 1OUW MLT 0.04355 0.4161
Pocket No.: 3; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2bys.bio2) has 89 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 4; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2bys.bio2) has 89 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 5; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2bys.bio2) has 91 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 6; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2bys.bio1) has 149 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 7; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2bys.bio1) has 148 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 8; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2bys.bio1) has 149 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 9; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found: 6
This union binding pocket(no: 9) in the query (biounit: 2bys.bio1) has 152 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4QAC KK3 0.00000004145 0.78998
2 4QAC KK3 0.0000001176 0.76403
3 4AFH L0B 0.0000006314 0.68572
4 2G30 ALA ALA PHE 0.001341 0.56655
5 2VDF OCT 0.00945 0.47107
6 3I7V B4P 0.01925 0.47099
Pocket No.: 10; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2bys.bio1) has 150 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
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