Receptor
PDB id Resolution Class Description Source Keywords
5oxn 2.2 Å NON-ENZYME: OTHER PEPTST IN COMPLEX WITH DIPEPTIDE PHE-ALA STREPTOCOCCUS THERMOPHILUS (STRAIN ATC/ LMG 18311) ALPHA-HELICAL MEMBRANE PROTEIN MEMBRANE PROTEIN MFS FOLD 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
78N A:504;
A:508;
A:511;
A:507;
A:514;
A:515;
A:510;
A:509;
A:513;
A:512;
A:505;
 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...
78M A:506;
 Invalid;
 none;
 submit data
314.46 C18 H34 O4 CCCCC...
PO4 A:501;
A:502;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
NA A:503;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
PHE ALA A:516;
 Valid;
 none;
 submit data
235.263 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; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE ALA 1 1
2 PHE LEU 0.648148 0.909091
3 NFA 0.521739 0.766667
4 ALA PHE 0.509091 0.966667
5 ASP PHE 0.474576 0.878788
6 PHE 0.469388 0.677419
7 DPN 0.469388 0.677419
8 ALA LEU ASP LEU PHE 0.455882 0.810811
9 ACE LEU PHE 0.421875 0.805556
10 PHE ALA GLN 0.42029 0.882353
11 MS7 0.40625 0.619048
12 ALA ALA PHE 0.40625 0.84375
13 ALA ALA 0.404255 0.741935
14 KEL 0.4 0.627907
Similar Ligands (3D)
Ligand no: 1; Ligand: PHE ALA; Similar ligands found: 36
No: Ligand Similarity coefficient
1 BSU 0.9429
2 PHQ ALA 0.9407
3 IPJ 0.9187
4 Q86 0.8994
5 3CX 0.8945
6 BZM 0.8910
7 TIO 0.8861
8 CT0 0.8861
9 0OM 0.8847
10 VBC 0.8845
11 JP8 0.8807
12 2E5 0.8794
13 S0B 0.8790
14 NC4 0.8783
15 HDI 0.8773
16 UN3 0.8771
17 JSX 0.8764
18 S1D 0.8753
19 PZX 0.8736
20 JF5 0.8700
21 0QA 0.8694
22 L02 0.8668
23 D1G 0.8666
24 1Q2 0.8655
25 DI9 0.8654
26 2E4 0.8630
27 OA5 0.8629
28 3KJ 0.8619
29 HHB 0.8611
30 Q4G 0.8599
31 AVA 0.8565
32 TFQ 0.8557
33 KWV 0.8549
34 HL6 0.8549
35 OJD 0.8534
36 1CM 0.8533
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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