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Receptor
PDB id Resolution Class Description Source Keywords
5D59 2.4 Å NON-ENZYME: OTHER IN MESO X-RAY CRYSTALLOGRAPHY STRUCTURE OF THE PEPTST-ALA-PH AT 100 K STREPTOCOCCUS THERMOPHILUS (STRAIN ATC/ LMG 18311) TRANSPORT PROTEIN
Ref.: IN MESO IN SITU SERIAL X-RAY CRYSTALLOGRAPHY OF SOL MEMBRANE PROTEINS AT CRYOGENIC TEMPERATURES. ACTA CRYSTALLOGR D STRUCT V. 72 93 2016 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
78M A:505;
A:519;
A:524;
A:508;
A:514;
A:506;
A:512;
A:507;
A:510;
A:522;
A:503;
A:518;
A:513;
A:509;
A:517;
A:515;
A:520;
A:504;
A:521;
A:511;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
314.46 C18 H34 O4 CCCCC...
PHE A:502;
Valid;
none;
submit data
165.189 C9 H11 N O2 c1ccc...
PE5 A:525;
A:526;
Invalid;
Invalid;
none;
none;
submit data
398.489 C18 H38 O9 CCOCC...
PO4 A:516;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
ALA PHE A:501;
Valid;
none;
submit data
236.271 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 1443 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 1205 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 1039 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
Ligand no: 1; Ligand: 78M; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 78M 1 1
2 78N 1 1
3 OLB 0.9375 1
4 OLC 0.9375 1
5 MVC 0.897959 1
6 GYM 0.75 0.969697
7 1QW 0.75 0.969697
8 NKP 0.639344 0.688889
9 1AG 0.631579 1
10 D3D 0.561644 0.733333
11 PGW 0.561644 0.733333
12 PGV 0.554054 0.733333
13 DR9 0.554054 0.733333
14 P6L 0.546667 0.733333
15 S12 0.541667 0.627451
16 OZ2 0.539474 0.733333
17 PGM 0.53125 0.727273
18 P3A 0.525641 0.733333
19 D21 0.521739 0.652174
20 NKN 0.491803 0.666667
21 NKO 0.491803 0.666667
22 L2C 0.483333 0.828571
23 DDR 0.483333 0.828571
24 FAW 0.483333 0.828571
25 DGA 0.483333 0.828571
26 OLA 0.471698 0.617647
27 NER 0.471698 0.617647
28 ELA 0.471698 0.617647
29 MPG 0.467742 0.941176
30 L9Q 0.467532 0.603774
31 6OU 0.467532 0.603774
32 LOP 0.467532 0.603774
33 ZPE 0.455696 0.603774
34 PAM 0.444444 0.617647
35 VCA 0.444444 0.617647
36 TGL 0.440678 0.722222
37 1O2 0.440476 0.711111
38 B7N 0.439024 0.607843
39 LHG 0.438356 0.711111
40 PGT 0.438356 0.711111
41 3TF 0.435294 0.711111
42 LBR 0.432836 0.805556
43 PVC 0.430769 0.815789
44 2WA 0.41791 0.885714
45 3WM 0.41791 0.885714
46 2WM 0.41791 0.885714
47 RCL 0.415385 0.705882
48 AGA 0.407895 0.711111
49 GP7 0.406977 0.603774
50 2JT 0.403509 0.882353
51 G2A 0.403509 0.882353
52 1L2 0.402174 0.711111
Ligand no: 2; Ligand: PHE; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE 1 1
2 DPN 1 1
3 NFA 0.657143 0.666667
4 PBF 0.577778 0.814815
5 TYR 0.564103 0.814815
6 DTY 0.564103 0.814815
7 0A9 0.560976 0.692308
8 4BF 0.55 0.814815
9 PHI 0.55 0.814815
10 PFF 0.55 0.814815
11 0A1 0.52381 0.733333
12 7N8 0.52381 0.666667
13 4AF 0.52381 0.846154
14 ING 0.511628 0.666667
15 4CF 0.511628 0.88
16 TFQ 0.5 0.785714
17 33S 0.488889 0.814815
18 NAL 0.44898 0.846154
19 DAH 0.444444 0.6875
20 E42 0.442308 0.733333
21 BP5 0.433962 0.6875
22 2LT 0.422222 0.647059
23 YOF 0.416667 0.666667
24 IYR 0.416667 0.666667
25 TIH 0.4 0.75
Ligand no: 3; Ligand: ALA PHE; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA PHE 1 1
2 ASP PHE 0.653846 0.823529
3 ACE PHE 0.638298 0.8
4 ALA GLU THR PHE 0.615385 0.707317
5 GLY PHE 0.6 0.823529
6 ALA LEU ASP LEU PHE 0.580645 0.783784
7 PHE LEU 0.553571 0.878788
8 ALA PHE THR 0.55 0.777778
9 GLU THR LEU GLU ASP SER VAL PHE 0.521739 0.674419
10 PHE ALA 0.518519 0.966667
11 TYR GLN PHE 0.485714 0.666667
12 VAL TYR 0.482759 0.783784
13 ALA PHE THR SER 0.478261 0.682927
14 PHE ALA GLN 0.469697 0.852941
15 THR ASN GLU PHE ALA PHE 0.461538 0.725
16 ACE SER LEU ASN PHE 0.459459 0.630435
17 ALA ALA PHE 0.459016 0.870968
18 ALA LEU 0.44898 0.8125
19 ACE GLN LEU ALA LEU PHE 0.447368 0.74359
20 ALA GLN 0.442308 0.764706
21 ING 0.433962 0.675676
22 ALA LYS 0.425926 0.684211
23 ACE MET GLU GLU VAL PHE 0.425 0.622222
24 THR ASN GLU PHE TYR PHE 0.425 0.622222
25 LYS LYS SER LYS THR LYS CYS VAL ILE PHE 0.423529 0.630435
26 ALA DGL 0.423077 0.764706
27 CYS VAL PHE MET 0.423077 0.674419
28 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.421687 0.690476
29 BE2 GLY PHE 0.42029 0.608696
30 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.419753 0.659091
31 SFK 0.416667 0.657895
32 ACE GLN LEU ASP ALA PHE 0.414634 0.725
33 LEU SER PRO ASP SER PHE LEU ASN ASP 0.414286 0.666667
34 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.413793 0.644444
35 ACE GLN ALA ASP LEU PHE 0.409639 0.725
36 OIR 0.409091 0.72973
37 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.409091 0.604167
38 ASP PHE GLU GLU ILE 0.405063 0.725
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: 6
This union binding pocket(no: 1) in the query (biounit: 6ghj.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZJ3 G6P 1.33333
2 3WIR BGC 3.10559
3 1NU4 MLA 4.12371
4 1FDQ HXA 6.10687
5 2PA7 TYD 7.0922
6 4RGA 3PV 8.14249
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