Receptor
PDB id Resolution Class Description Source Keywords
2wnc 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF APLYSIA ACHBP IN COMPLEX WITH TROPISETR APLYSIA CALIFORNICA CHOLINE-BINDING PROTEIN RECEPTOR ACETYLCHOLINE BINDING PRO
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
TKT A:300;
B:300;
C:300;
D:300;
E:300;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
Kd = 479 nM
284.353 C17 H20 N2 O2 CN1[C...
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 COMPL LOBELINE APLYSIA CALIFORNICA ACETYLCHOLINE BINDING PROTEIN NICOTINIC ACETYLCHOLINE CONFORMATIONAL FLEXIBILITY LOBELINE RECEPTOR
Ref.: STRUCTURES OF APLYSIA ACHBP COMPLEXES WITH NICOTINI 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 289 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 = 343 uM 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 214 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 = 343 uM 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 181 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 = 343 uM 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 (2D)
Ligand no: 1; Ligand: TKT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 TKT 1 1
2 7CS 0.549296 0.957447
3 HYO 0.408451 0.735849
4 OIN 0.408451 0.735849
Similar Ligands (3D)
Ligand no: 1; Ligand: TKT; Similar ligands found: 62
No: Ligand Similarity coefficient
1 CWB 0.9618
2 FZB 0.9278
3 5R9 0.8911
4 5ER 0.8864
5 4YE 0.8862
6 9ME 0.8832
7 IPL 0.8812
8 4YF 0.8811
9 651 0.8807
10 5XM 0.8799
11 5CK 0.8794
12 5HG 0.8790
13 5WK 0.8789
14 100 0.8772
15 EFT 0.8764
16 T5J 0.8762
17 QS4 0.8758
18 C0V 0.8757
19 2OX 0.8750
20 1Q4 0.8743
21 4ZW 0.8738
22 CMP 0.8728
23 ZW2 0.8727
24 ESJ 0.8713
25 E6Q 0.8708
26 LVB 0.8702
27 X2L 0.8696
28 4JV 0.8695
29 41L 0.8692
30 2L1 0.8690
31 QUG 0.8683
32 4TX 0.8677
33 GEN 0.8667
34 CIU 0.8657
35 15I 0.8651
36 R18 0.8650
37 CMG 0.8647
38 4P9 0.8642
39 XYP XIM 0.8641
40 6WU 0.8635
41 W23 0.8630
42 GJW 0.8615
43 1Q1 0.8614
44 TCW 0.8608
45 BXS 0.8604
46 NXB 0.8603
47 TCT 0.8599
48 7ZO 0.8598
49 0LA 0.8597
50 2L2 0.8587
51 4K2 0.8586
52 HFS 0.8559
53 6SX 0.8552
54 M77 0.8551
55 CX5 0.8539
56 MQS 0.8533
57 CHJ 0.8527
58 IJ4 0.8524
59 WCU 0.8523
60 0QV 0.8521
61 1CE 0.8514
62 6SZ 0.8513
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: 5
This union binding pocket(no: 1) in the query (biounit: 2bys.bio2) has 122 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
5 4AFH L0B 33.0396
Pocket No.: 2; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 2bys.bio2) has 122 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
Pocket No.: 3; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 2bys.bio2) has 123 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
Pocket No.: 4; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 4
This union binding pocket(no: 4) in the query (biounit: 2bys.bio2) has 125 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
Pocket No.: 5; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 4
This union binding pocket(no: 5) in the query (biounit: 2bys.bio2) has 125 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
Pocket No.: 6; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 5
This union binding pocket(no: 6) in the query (biounit: 2bys.bio1) has 144 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
5 4AFH L0B 33.0396
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 4AFH L0B 33.0396
2 4AFH L0B 33.0396
Pocket No.: 8; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 5
This union binding pocket(no: 8) in the query (biounit: 2bys.bio1) has 147 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
5 4AFH L0B 33.0396
Pocket No.: 9; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 2
This union binding pocket(no: 9) in the query (biounit: 2bys.bio1) has 150 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
Pocket No.: 10; Query (leader) PDB : 2BYS; Ligand: LOB; Similar sites found with APoc: 5
This union binding pocket(no: 10) in the query (biounit: 2bys.bio1) has 145 residues
No: Leader PDB Ligand Sequence Similarity
1 4AFH L0B 33.0396
2 4AFH L0B 33.0396
3 4AFH L0B 33.0396
4 4AFH L0B 33.0396
5 4AFH L0B 33.0396
APoc FAQ
Feedback