Receptor
PDB id Resolution Class Description Source Keywords
5OXM 2.3 Å NON-ENZYME: OTHER PEPTST IN COMPLEX WITH DIPEPTIDE ASP-GLU STREPTOCOCCUS THERMOPHILUS (STRAIN ATC/ LMG 18311) ALPHA-HELICAL PROTEIN MEMBRANE PROTEIN MFS FOLD PEPTIDE TRANSPORTER TRANSPORT PROTEIN
Ref.: MULTISPECIFIC SUBSTRATE RECOGNITION IN A PROTON-DEP OLIGOPEPTIDE TRANSPORTER. STRUCTURE V. 26 467 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP GLU A:521;
 Valid;
 none;
 submit data
259.194 n/a O=C([...
78N A:508;
A:511;
A:506;
A:520;
A:514;
A:517;
A:515;
A:510;
A:509;
A:513;
A:519;
A:512;
A:518;
A:505;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
314.46 C18 H34 O4 CCCCC...
PO4 A:503;
A:504;
A:501;
A:502;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
78M A:516;
A:507;
 Invalid;
Invalid;
 none;
none;
 submit data
314.46 C18 H34 O4 CCCCC...
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: ASP GLU; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP GLU 1 1
2 LEU GLU 0.644444 0.828571
3 ASP SER 0.604651 0.783784
4 ARG GLU 0.566038 0.714286
5 ALA DGL 0.533333 0.9375
6 ACE ASP GLU 0.530612 0.909091
7 PHE ARG HIS ASP SER GLY TYR 0.510638 0.789474
8 ASP PHE 0.5 0.852941
9 MET ASN GLU ASN ILE 0.4375 0.775
10 ALA GLN 0.4375 0.9375
11 ALA LEU ASP LEU PHE 0.409091 0.789474
12 GLU GLU GLN GLU GLU TYR 0.409091 0.731707
13 ALA ZGL 0.4 0.909091
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP GLU; Similar ligands found: 2
No: Ligand Similarity coefficient
1 BHX 0.8585
2 SUO 0.8582
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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