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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LOB A:301;
B:301;
C:301;
D:301;
E:301;
F:301;
G:301;
H:301;
I:301;
J:301;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 Kd = 0.3 nM
337.455 C22 H27 N O2 C[N@@...
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 (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 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....
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: LOB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 L0B 1 1
2 LOB 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 9
This union binding pocket(no: 1) in the query (biounit: 2bys.bio2) has 122 residues
No: Leader PDB Ligand Sequence Similarity
1 4WQQ MAN 1.41844
2 4ARU TLA 3.52423
3 1DDU DDU 4.40529
4 4NAE 1GP 4.44444
5 5NLD LBT 5.03597
6 1F9V ADP 6.05187
7 4TVD BGC 6.1674
8 5L2R MLA 6.60793
9 4AFH L0B 33.0396
Pocket No.: 2; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 2bys.bio2) has 122 residues
No: Leader PDB Ligand Sequence Similarity
1 4OUJ LBT 1.32159
2 1USF NAP 3.93258
3 5KJW 53C 4.84582
4 3G1Z AMP 5.28634
5 6GPA GAL 5.72687
6 2G30 ALA ALA PHE 6.60793
7 2F6U CIT 6.60793
8 3REU ATP 6.60793
9 1I1E DM2 7.48899
10 2H8Z 8CM 8.37004
11 2I4O ATP 11.8943
12 5FUI APY 12.1212
Pocket No.: 3; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 2bys.bio2) has 123 residues
No: Leader PDB Ligand Sequence Similarity
1 5YX4 HCC 3.52423
2 4WVW SLT 4.86111
3 4N14 WR7 9.69163
Pocket No.: 4; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 2bys.bio2) has 125 residues
No: Leader PDB Ligand Sequence Similarity
1 5FLJ QUE None
2 5OCG 9R5 2.1164
3 2IF8 ADP 3.52423
4 5VAD PRO 7.04846
5 5F6U 5VK 8.28025
Pocket No.: 5; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 2bys.bio2) has 125 residues
No: Leader PDB Ligand Sequence Similarity
1 4WOE ADP 4.40529
Pocket No.: 6; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 11
This union binding pocket(no: 6) in the query (biounit: 2bys.bio1) has 144 residues
No: Leader PDB Ligand Sequence Similarity
1 5D9G GLU ASN LEU TYR PHE GLN None
2 5TV6 PML None
3 1RJW ETF 1.76211
4 6FA4 D1W 2.31214
5 4MOB ADP 3.52423
6 3CBC DBS 4.54545
7 3SAO DBH 5
8 3QPB URA 5.28634
9 2XG5 EC5 5.50459
10 2XG5 EC2 5.50459
11 2VDF OCT 11.4537
Pocket No.: 7; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 2bys.bio1) has 140 residues
No: Leader PDB Ligand Sequence Similarity
1 1VMK GUN 2.20264
2 1RYD GLC 2.64317
Pocket No.: 8; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 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 147 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 4
This union binding pocket(no: 9) in the query (biounit: 2bys.bio1) has 150 residues
No: Leader PDB Ligand Sequence Similarity
1 3SBZ MLI 4.40529
2 4LO6 SIA GAL 8.42105
3 3I7V B4P 9.70149
4 1PVC ILE SER GLU VAL 23.5294
Pocket No.: 10; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 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 145 residues
No: Leader PDB Ligand Sequence Similarity
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