Receptor
PDB id Resolution Class Description Source Keywords
5OXK 2.38 Å NON-ENZYME: OTHER PEPTST IN COMPLEX WITH DIPEPTIDE ALA-GLN STREPTOCOCCUS THERMOPHILUS (STRAIN ATC/ LMG 18311) ALPHA HELICAL MEMBRANE PROTEIN MFS FOLD MEMBRANE PROTEIN 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:508;
A:511;
A:506;
A:514;
A:517;
A:515;
A:510;
A:509;
A:516;
A:513;
A:512;
A:505;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
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...
ALA GLN A:518;
 Valid;
 none;
 submit data
216.217 n/a O=C([...
1PE A:504;
 Invalid;
 none;
 submit data
238.278 C10 H22 O6 C(COC...
78M A:507;
 Invalid;
 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: ALA GLN; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA GLN 1 1
2 ALA LYS 0.555556 0.756757
3 ALA LEU 0.536585 0.764706
4 ALA ARG 0.510204 0.690476
5 LEU GLU 0.479167 0.882353
6 ALA DGL 0.466667 1
7 ALA PHE 0.45098 0.764706
8 ASP GLU 0.4375 0.9375
9 PHE ALA GLN 0.435484 0.911765
10 SER SER ARG THR ARG ARG GLU GLU GLN LEU 0.431034 0.861111
11 ALA ALA 0.425 0.71875
12 GLN LYS 0.407407 0.810811
13 VAL LYS 0.403846 0.717949
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA GLN; Similar ligands found: 61
No: Ligand Similarity coefficient
1 ALA GLU 0.9675
2 NLG 0.9267
3 2QE 0.9200
4 GLY MET 0.9190
5 EGV 0.9168
6 8V0 0.9149
7 CIL 0.9141
8 IN2 0.9134
9 AQK 0.9133
10 NLQ 0.9067
11 AE5 0.9030
12 ALA ZGL 0.8965
13 OKM 0.8965
14 AOR 0.8940
15 DHJ 0.8937
16 DY8 0.8927
17 HCA 0.8913
18 C4L 0.8908
19 G01 0.8886
20 3ZA 0.8881
21 GLY LEU 0.8878
22 RSM 0.8824
23 7QD 0.8824
24 AVA 0.8821
25 K48 0.8805
26 5XW 0.8795
27 AME 0.8790
28 MS8 0.8787
29 NBB 0.8783
30 DG2 0.8773
31 NIG 0.8768
32 HCT 0.8766
33 G88 0.8766
34 C26 0.8757
35 JAA 0.8735
36 HS6 0.8732
37 ALA VAL ALA 0.8720
38 2J3 0.8715
39 BGT 0.8713
40 AVO 0.8684
41 PAL 0.8684
42 MZM 0.8672
43 3S6 0.8657
44 X6P 0.8650
45 CH5 0.8647
46 ASF 0.8634
47 PRO LEU 0.8633
48 9XZ 0.8632
49 8DX 0.8631
50 LFQ 0.8626
51 HS7 0.8623
52 RV1 0.8614
53 GGG 0.8602
54 2OH 0.8602
55 S1D 0.8594
56 F6R 0.8583
57 JSX 0.8563
58 HSA 0.8556
59 Q4G 0.8551
60 AED 0.8539
61 1OH 0.8522
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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