Receptor
PDB id Resolution Class Description Source Keywords
6GHJ 2.26 Å NON-ENZYME: OTHER PEPTST IN COMPLEX WITH TRIPEPTIDE PHE-ALA-GLN STREPTOCOCCUS THERMOPHILUS (STRAIN ATC/ LMG 18311) MEMBRANE PROTEIN MFS POT PEPTIDE TRANSPORTER
Ref.: TRIPEPTIDE BINDING IN A PROTON-DEPENDENT OLIGOPEPTI TRANSPORTER. FEBS LETT. V. 592 3239 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPE A:505;
 Invalid;
 none;
 submit data
238.305 C8 H18 N2 O4 S C1CN(...
78M A:520;
A:510;
A:508;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
314.46 C18 H34 O4 CCCCC...
PO4 A:503;
A:501;
A:502;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
94.971 O4 P [O-]P...
78N A:511;
A:507;
A:514;
A:517;
A:515;
A:509;
A:516;
A:513;
A:519;
A:512;
A:518;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
314.46 C18 H34 O4 CCCCC...
NA A:506;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
1PE A:504;
 Invalid;
 none;
 submit data
238.278 C10 H22 O6 C(COC...
PHE ALA GLN B:1;
 Valid;
 none;
 Kd = 6.89 mM
364.402 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GHJ 2.26 Å NON-ENZYME: OTHER PEPTST IN COMPLEX WITH TRIPEPTIDE PHE-ALA-GLN STREPTOCOCCUS THERMOPHILUS (STRAIN ATC/ LMG 18311) MEMBRANE PROTEIN MFS POT PEPTIDE TRANSPORTER
Ref.: TRIPEPTIDE BINDING IN A PROTON-DEPENDENT OLIGOPEPTI TRANSPORTER. FEBS LETT. V. 592 3239 2018
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5OXM - ASP GLU n/a n/a
2 4D2C - ALA PHE n/a n/a
3 5OXO - CIT C6 H8 O7 C(C(=O)O)C....
4 6GHJ Kd = 6.89 mM PHE ALA GLN n/a n/a
5 5OXN - PHE ALA n/a n/a
6 5OXK - ALA GLN n/a n/a
7 5D59 - PHE C9 H11 N O2 c1ccc(cc1)....
8 5D58 - ALA PHE n/a n/a
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5OXM - ASP GLU n/a n/a
2 4D2C - ALA PHE n/a n/a
3 5OXO - CIT C6 H8 O7 C(C(=O)O)C....
4 6GHJ Kd = 6.89 mM PHE ALA GLN n/a n/a
5 5OXN - PHE ALA n/a n/a
6 5OXK - ALA GLN n/a n/a
7 5D59 - PHE C9 H11 N O2 c1ccc(cc1)....
8 5D58 - ALA PHE n/a n/a
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5OXM - ASP GLU n/a n/a
2 4D2C - ALA PHE n/a n/a
3 5OXO - CIT C6 H8 O7 C(C(=O)O)C....
4 6GHJ Kd = 6.89 mM PHE ALA GLN n/a n/a
5 5OXN - PHE ALA n/a n/a
6 5OXK - ALA GLN n/a n/a
7 5D59 - PHE C9 H11 N O2 c1ccc(cc1)....
8 5D58 - ALA PHE n/a n/a
9 6EXS ic50 = 362 uM C3H C12 H24 N2 O4 S CCC[C@@](C....
10 4IKZ - AFS C5 H13 N2 O4 P C[C@@H](C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PHE ALA GLN; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE ALA GLN 1 1
2 TYR GLN PHE 0.525641 0.785714
3 PHE LEU ALA TYR LYS 0.484211 0.66
4 PHE LEU GLU LYS 0.482759 0.790698
5 ASP ALA ASP GLU GLU ASP PHE 0.465116 0.85
6 THR ASN GLU PHE ALA PHE 0.45977 0.85
7 ALA GLN PHE SER ALA SER ALA SER ARG 0.454545 0.653846
8 ALA PHE 0.447761 0.852941
9 GLU ASN LEU TYR PHE GLN 0.444444 0.693878
10 ALA ALA PHE 0.444444 0.8
11 ORT PHE 66N 0.443038 0.8
12 API DAL C0O 0.442857 0.833333
13 ALA GLN 0.435484 0.911765
14 PHE GLU ALA ASN GLY ASN LEU ILE 0.435185 0.708333
15 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.433962 0.68
16 PPN GLU ALA NLE SER 0.428571 0.666667
17 PHE ALA 0.42029 0.882353
18 LYS ALA LYS 0.416667 0.731707
19 ARG ABA GLN ILE PHE ALA ASN ILE 0.412844 0.755556
20 SER PHE ALA ASN GLY 0.411111 0.695652
21 PHE LEU 0.410959 0.810811
22 PHE LEU SER TYR LYS 0.41 0.611111
23 LEU GLU PHE GLN GLY 0.404255 0.790698
24 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.404255 0.809524
25 ASP ALA GLU PHE ARG HIS ASP 0.403846 0.723404
26 CYS ASP PTR ALA ASN PHE LYS 0.402299 0.790698
27 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.4 0.693878
28 ASP PHE GLU GLU ILE 0.4 0.85
29 ACE VAL PHE PHE ALA GLU ASP NH2 0.4 0.85
30 ACE LEU PHE 0.4 0.815789
31 LEU ALA SER LEU GLU SER GLN SER 0.4 0.659574
Similar Ligands (3D)
Ligand no: 1; Ligand: PHE ALA GLN; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GHJ; Ligand: PHE ALA GLN; 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: 6ghj.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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