Receptor
PDB id Resolution Class Description Source Keywords
5LXB 2.34 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF A MUTANT BINDING PROTEIN (5HTBP-ACHBP) WITH PALONOSETRON APLYSIA CALIFORNICA CYS-LOOP RECEPTOR 5-HT3 RECEPTOR ACETYLCHOLINE BINDING PRO
Ref.: PALONOSETRON-5-HT3 RECEPTOR INTERACTIONS AS SHOWN B BINDING PROTEIN COCRYSTAL STRUCTURE. ACS CHEM NEUROSCI V. 7 1641 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7A9 E:302;
D:302;
C:302;
H:301;
J:302;
G:302;
B:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
submit data
296.407 C19 H24 N2 O c1cc2...
NAG J:301;
E:301;
F:301;
G:301;
A:301;
C:301;
D:301;
I:301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LXB 2.34 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF A MUTANT BINDING PROTEIN (5HTBP-ACHBP) WITH PALONOSETRON APLYSIA CALIFORNICA CYS-LOOP RECEPTOR 5-HT3 RECEPTOR ACETYLCHOLINE BINDING PRO
Ref.: PALONOSETRON-5-HT3 RECEPTOR INTERACTIONS AS SHOWN B BINDING PROTEIN COCRYSTAL STRUCTURE. ACS CHEM NEUROSCI V. 7 1641 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 5LXB - 7A9 C19 H24 N2 O c1cc2c3c(c....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 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 (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 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 4QAC Kd = 0.0004 uM KK3 C17 H19 F3 N4 CC1CCN(CC1....
20 1UW6 Kd = 45.2 nM NCT C10 H14 N2 C[N@@]1CCC....
21 3WTM Kd = 0.1 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
22 5J5G Kd = 0.03 uM 6GF C23 H22 N6 O COc1ccc(cc....
23 3WTN Kd = 0.091 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
24 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
25 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
26 3ZDG Ki = 0.079 uM XRX C9 H20 N2 O2 C[C@H](CCO....
27 5J5I Kd = 0.13 uM 6GM C22 H20 N6 O c1ccnc(c1)....
28 5J5F Kd = 0.33 uM 6GH C20 H18 N6 S c1ccnc(c1)....
29 3ZDH Ki = 0.045 uM XRS C10 H19 N3 O C[C@H](CCO....
30 3WTL Kd = 0.092 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
31 3WTO Kd = 0.119 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
32 3WTJ Kd = 0.297 uM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
33 5AFH - L0B C22 H27 N O2 CN1[C@@H](....
34 5AFK ic50 = 132 uM 5VU C11 H12 F2 N2 O c1cc(c(cc1....
35 5AFN ic50 = 34 uM OJD C12 H15 N O c1ccc(cc1)....
36 5AFJ ic50 = 42 uM 42R C13 H14 Br N O2 C[C@@]1(CN....
37 5AFL ic50 = 398 uM FHV C12 H16 N2 O Cc1cccc(c1....
38 4UXU - MLK C37 H50 N2 O10 CC[N@]1C[C....
39 5LXB - 7A9 C19 H24 N2 O c1cc2c3c(c....
40 4ZJS - 4P0 C10 H15 N O CC(=O)C1=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7A9; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7A9 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LXB; Ligand: 7A9; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 5lxb.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HIA FMN 0.02234 0.42559 1.13636
2 5H2D ERG 0.02865 0.40097 1.65289
3 5IXH OTP 0.03545 0.41618 2.48447
4 5CUQ NSC 0.02925 0.40514 2.62172
5 3Q8G PEE 0.0465 0.41369 2.89256
6 2QA8 GEN 0.01813 0.4006 2.89256
7 3KDU NKS 0.03934 0.4175 3.30579
8 1VPV PLM 0.04163 0.40055 3.30579
9 3KFF ZBT 0.002856 0.41185 3.71901
10 3KFF XBT 0.002856 0.41185 3.71901
11 1KQW RTL 0.01094 0.41399 3.73134
12 5O4J 9KH 0.02747 0.41866 4.54545
13 5O4J SAH 0.02747 0.41866 4.54545
14 4DE9 VTP 0.04246 0.40009 4.54545
15 4NPL AKG 0.007233 0.41305 4.95868
16 1LOX RS7 0.02066 0.40101 4.95868
17 4MLO PAM 0.01684 0.40007 4.95868
18 1LSH PLD 0.03141 0.41 5.78512
19 3R96 ACO 0.02667 0.42077 6.91489
20 3R96 AMP 0.02667 0.42077 6.91489
21 2Y6Q I7T 0.04437 0.41682 7.02479
22 3QXV MTX 0.0236 0.40351 7.14286
23 2ZCQ B65 0.03438 0.41637 7.43802
24 4QYN RTL 0.01078 0.42191 7.5188
25 1Q6I FK5 0.004864 0.42416 8.03571
26 2A1L PCW 0.007795 0.45246 8.26446
27 4AZP A9M 0.005086 0.44565 9.42029
28 2ARC ARA 0.01445 0.40054 9.7561
29 1Z03 OCH 0.002218 0.4159 10.3306
30 1ODM ASV 0.03054 0.40298 11.157
31 3EPO MP5 0.02698 0.40005 11.5702
32 4AFH L0B 0.000007528 0.43167 32.6087
Pocket No.: 2; Query (leader) PDB : 5LXB; Ligand: 7A9; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5lxb.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5LXB; Ligand: 7A9; 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: 5lxb.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5LXB; Ligand: 7A9; 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: 5lxb.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5LXB; Ligand: 7A9; 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: 5lxb.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5LXB; Ligand: 7A9; Similar sites found: 11
This union binding pocket(no: 6) in the query (biounit: 5lxb.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PT9 S4M 0.01722 0.41986 2.89256
2 4CYI ATP 0.02515 0.40136 4.13223
3 5U98 1KX 0.02471 0.42681 6.06061
4 4XMF HSM 0.003908 0.40376 7.06522
5 2HZQ STR 0.01089 0.40223 7.47126
6 5W10 CMP 0.00935 0.42407 8.20513
7 1PIG AGL GLC HMC AGL GLC BGC 0.04277 0.40929 8.26446
8 1I7M PUT 0.002176 0.44339 10.4478
9 5K21 6QF 0.008502 0.41487 10.6383
10 3T03 3T0 0.01471 0.41049 23.5537
11 3G9E RO7 0.04712 0.40489 23.5537
Pocket No.: 7; Query (leader) PDB : 5LXB; Ligand: 7A9; 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: 5lxb.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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