Receptor
PDB id Resolution Class Description Source Keywords
4MMD 2.3 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF LEUBAT (DELTA6 MUTANT) IN COMPLEX WITH DULOXETINE AQUIFEX AEOLICUS TRANSPORTER TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS FOR ACTION BY DIVERSE ANTIDEPRESSA BIOGENIC AMINE TRANSPORTERS. NATURE V. 503 141 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
29E A:603;
B:603;
 Valid;
Valid;
 none;
none;
 submit data
297.415 C18 H19 N O S CNCC[...
BOG A:605;
A:604;
A:606;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
292.369 C14 H28 O6 CCCCC...
NA B:601;
A:602;
B:602;
A:601;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3F3E 1.8 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF LEUT BOUND TO L-LEUCINE (30 MM) AND SOD AQUIFEX AEOLICUS SLC6 NSS TRANSMEMBRANE SODIUM-COUPLED TRANSPORTER SYMPOTRANSPORT TRANSPORT PROTEIN
Ref.: A COMPETITIVE INHIBITOR TRAPS LEUT IN AN OPEN-TO-OU CONFORMATION. SCIENCE V. 322 1655 2008
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 3GJD - BOG C14 H28 O6 CCCCCCCCO[....
2 4MMB - SRE C17 H17 Cl2 N CN[C@H]1CC....
3 3MPQ - LEU C6 H13 N O2 CC(C)C[C@@....
4 3F3A Ki = 64800 nM TRP C11 H12 N2 O2 c1ccc2c(c1....
5 3F3E Kd = 20 nM LEU C6 H13 N O2 CC(C)C[C@@....
6 2Q72 ic50 = 2090 uM IXX C19 H24 N2 CN(C)CCCN1....
7 2A65 - LEU C6 H13 N O2 CC(C)C[C@@....
8 4MME Kd = 318 nM 29Q C16 H13 Cl N2 O c1ccc2c(c1....
9 3F3C Ki = 950 nM PFF C9 H10 F N O2 c1cc(ccc1C....
10 3USG - LEU C6 H13 N O2 CC(C)C[C@@....
11 3USP - LEU C6 H13 N O2 CC(C)C[C@@....
12 3GWU ic50 = 19.7 uM SRE C17 H17 Cl2 N CN[C@H]1CC....
13 2QEI ic50 ~ 5 uM CXX C19 H23 Cl N2 CN(C)CCCN1....
14 3F4I - MSE C5 H11 N O2 Se C[Se]CC[C@....
15 3GWW ic50 = 355 mM SFX C17 H18 F3 N O CNCC[C@@H]....
16 3F3D Kd = 69 nM MET C5 H11 N O2 S CSCC[C@@H]....
17 3F4J Ki = 322000 nM GLY C2 H5 N O2 C(C(=O)O)N
18 2QB4 - DSM C18 H22 N2 CNCCCN1c2c....
19 3MPN - LEU C6 H13 N O2 CC(C)C[C@@....
20 2Q6H ic50 = 250 uM CXX C19 H23 Cl N2 CN(C)CCCN1....
21 3F48 Kd = 512 nM ALA C3 H7 N O2 C[C@@H](C(....
22 4MMD - 29E C18 H19 N O S CNCC[C@@H]....
23 3GWV ic50 = 2.54 mM RFX C17 H18 F3 N O CNCC[C@H](....
24 4MMC - 29J C16 H25 N O2 CN(C)C[C@@....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 3GJD - BOG C14 H28 O6 CCCCCCCCO[....
2 4MMB - SRE C17 H17 Cl2 N CN[C@H]1CC....
3 3MPQ - LEU C6 H13 N O2 CC(C)C[C@@....
4 3F3A Ki = 64800 nM TRP C11 H12 N2 O2 c1ccc2c(c1....
5 3F3E Kd = 20 nM LEU C6 H13 N O2 CC(C)C[C@@....
6 2Q72 ic50 = 2090 uM IXX C19 H24 N2 CN(C)CCCN1....
7 2A65 - LEU C6 H13 N O2 CC(C)C[C@@....
8 4MME Kd = 318 nM 29Q C16 H13 Cl N2 O c1ccc2c(c1....
9 3F3C Ki = 950 nM PFF C9 H10 F N O2 c1cc(ccc1C....
10 3USG - LEU C6 H13 N O2 CC(C)C[C@@....
11 3USP - LEU C6 H13 N O2 CC(C)C[C@@....
12 3GWU ic50 = 19.7 uM SRE C17 H17 Cl2 N CN[C@H]1CC....
13 2QEI ic50 ~ 5 uM CXX C19 H23 Cl N2 CN(C)CCCN1....
14 3F4I - MSE C5 H11 N O2 Se C[Se]CC[C@....
15 3GWW ic50 = 355 mM SFX C17 H18 F3 N O CNCC[C@@H]....
16 3F3D Kd = 69 nM MET C5 H11 N O2 S CSCC[C@@H]....
17 3F4J Ki = 322000 nM GLY C2 H5 N O2 C(C(=O)O)N
18 2QB4 - DSM C18 H22 N2 CNCCCN1c2c....
19 3MPN - LEU C6 H13 N O2 CC(C)C[C@@....
20 2Q6H ic50 = 250 uM CXX C19 H23 Cl N2 CN(C)CCCN1....
21 3F48 Kd = 512 nM ALA C3 H7 N O2 C[C@@H](C(....
22 4MMD - 29E C18 H19 N O S CNCC[C@@H]....
23 3GWV ic50 = 2.54 mM RFX C17 H18 F3 N O CNCC[C@H](....
24 4MMC - 29J C16 H25 N O2 CN(C)C[C@@....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 3GJD - BOG C14 H28 O6 CCCCCCCCO[....
2 4MMB - SRE C17 H17 Cl2 N CN[C@H]1CC....
3 3MPQ - LEU C6 H13 N O2 CC(C)C[C@@....
4 3F3A Ki = 64800 nM TRP C11 H12 N2 O2 c1ccc2c(c1....
5 3F3E Kd = 20 nM LEU C6 H13 N O2 CC(C)C[C@@....
6 2Q72 ic50 = 2090 uM IXX C19 H24 N2 CN(C)CCCN1....
7 2A65 - LEU C6 H13 N O2 CC(C)C[C@@....
8 4MME Kd = 318 nM 29Q C16 H13 Cl N2 O c1ccc2c(c1....
9 3F3C Ki = 950 nM PFF C9 H10 F N O2 c1cc(ccc1C....
10 3USG - LEU C6 H13 N O2 CC(C)C[C@@....
11 3USP - LEU C6 H13 N O2 CC(C)C[C@@....
12 3GWU ic50 = 19.7 uM SRE C17 H17 Cl2 N CN[C@H]1CC....
13 2QEI ic50 ~ 5 uM CXX C19 H23 Cl N2 CN(C)CCCN1....
14 3F4I - MSE C5 H11 N O2 Se C[Se]CC[C@....
15 3GWW ic50 = 355 mM SFX C17 H18 F3 N O CNCC[C@@H]....
16 3F3D Kd = 69 nM MET C5 H11 N O2 S CSCC[C@@H]....
17 3F4J Ki = 322000 nM GLY C2 H5 N O2 C(C(=O)O)N
18 2QB4 - DSM C18 H22 N2 CNCCCN1c2c....
19 3MPN - LEU C6 H13 N O2 CC(C)C[C@@....
20 2Q6H ic50 = 250 uM CXX C19 H23 Cl N2 CN(C)CCCN1....
21 3F48 Kd = 512 nM ALA C3 H7 N O2 C[C@@H](C(....
22 4MMD - 29E C18 H19 N O S CNCC[C@@H]....
23 3GWV ic50 = 2.54 mM RFX C17 H18 F3 N O CNCC[C@H](....
24 4MMC - 29J C16 H25 N O2 CN(C)C[C@@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 29E; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 29E 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 29E; Similar ligands found: 5
No: Ligand Similarity coefficient
1 DKP 0.8674
2 RVC 0.8624
3 C9B 0.8623
4 UEY 0.8620
5 BY0 0.8544
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3F3E; Ligand: LEU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3f3e.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3F3E; Ligand: LEU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3f3e.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3F3E; Ligand: LEU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3f3e.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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