Receptor
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 SODIUM AQUIFEX AEOLICUS SLC6 NSS TRANSMEMBRANE SODIUM-COUPLED TRANSPORTER SYMPORT TRANSPORT TRANSPORT PROTEIN
Ref.: A COMPETITIVE INHIBITOR TRAPS LEUT IN AN OPEN-TO-OUT CONFORMATION. SCIENCE V. 322 1655 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BOG A:701;
A:702;
A:703;
A:704;
A:705;
A:706;
A:707;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
292.369 C14 H28 O6 CCCCC...
LEU A:601;
Valid;
none;
Ki = 16 nM
131.173 C6 H13 N O2 CC(C)...
NA A:751;
A:752;
Part of Protein;
Part of Protein;
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 SODIUM AQUIFEX AEOLICUS SLC6 NSS TRANSMEMBRANE SODIUM-COUPLED TRANSPORTER SYMPORT TRANSPORT TRANSPORT PROTEIN
Ref.: A COMPETITIVE INHIBITOR TRAPS LEUT IN AN OPEN-TO-OUT 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 209 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 Ki = 16 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 Ki = 232 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 Ki = 3320 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 175 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 Ki = 16 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 Ki = 232 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 Ki = 3320 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 149 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 Ki = 16 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 Ki = 232 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 Ki = 3320 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
Ligand no: 1; Ligand: LEU; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 LEU 1 1
2 DBB 0.565217 0.826087
3 ABA 0.565217 0.826087
4 HL5 0.551724 0.740741
5 2RA 0.5 0.62069
6 ALA 0.5 0.681818
7 DAL 0.5 0.681818
8 SER 0.5 0.642857
9 DSN 0.5 0.642857
10 NVA 0.481481 0.8
11 CYS 0.48 0.692308
12 C2N 0.48 0.72
13 DCY 0.48 0.692308
14 DAS 0.461538 0.642857
15 ASP 0.461538 0.642857
16 MLE 0.448276 0.84
17 DAB 0.444444 0.6
18 VAL 0.44 0.772727
19 SYM 0.4375 0.730769
20 ILE 0.428571 0.791667
21 AS2 0.428571 0.692308
22 HCS 0.428571 0.642857
23 API 0.428571 0.62069
24 ONL 0.419355 0.689655
25 NLE 0.419355 0.740741
26 CSS 0.413793 0.62069
27 MSE 0.40625 0.645161
28 MET 0.40625 0.666667
29 MED 0.40625 0.666667
30 DGL 0.4 0.642857
31 GLU 0.4 0.642857
32 GGL 0.4 0.642857
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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