Receptor
PDB id Resolution Class Description Source Keywords
4mme 2.5 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF LEUBAT (DELTA6 MUTANT) IN COMPLEX WITH 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
BOG A:605;
B:605;
A:604;
A:606;
B:604;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
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+]
29Q B:603;
A:603;
 Valid;
Valid;
 none;
none;
 Kd = 318 nM
284.74 C16 H13 Cl N2 O c1ccc...
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: 29Q; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 29Q 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 29Q; Similar ligands found: 33
No: Ligand Similarity coefficient
1 S0I 0.9235
2 FVV 0.9138
3 QTS 0.9103
4 ZKW 0.9049
5 KZ9 0.9039
6 SRE 0.9016
7 AX8 0.8987
8 2N0 0.8956
9 2LX 0.8955
10 9E3 0.8946
11 FNA 0.8925
12 3B4 0.8890
13 AYS 0.8870
14 5UV 0.8831
15 JD7 0.8827
16 5UX 0.8786
17 PW1 0.8781
18 E2R 0.8779
19 JVE 0.8759
20 1U7 0.8742
21 M4B 0.8716
22 IBC 0.8704
23 EGB 0.8701
24 DLZ 0.8688
25 T6Z 0.8684
26 9F8 0.8664
27 TWB 0.8637
28 FUZ 0.8630
29 2AN 0.8623
30 ER7 0.8622
31 0UT 0.8616
32 IM4 0.8604
33 KED 0.8570
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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