Receptor
PDB id Resolution Class Description Source Keywords
5E6O 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF C. ELEGANS LGG-2 BOUND TO AN AIM/LIR MO CAENORHABDITIS ELEGANS UBIQUITIN-LIKE PROTEIN ATG8 PROTEIN FAMILY PROTEIN BINDINGCOMPLEX
Ref.: STRUCTURAL BASIS OF THE DIFFERENTIAL FUNCTION OF TH ELEGANS ATG8 HOMOLOGS, LGG-1 AND LGG-2, IN AUTOPHAG MOL.CELL V. 60 914 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TRP GLU GLU LEU H:1;
F:1;
G:1;
E:1;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 76.9 uM
573.603 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5E6O 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF C. ELEGANS LGG-2 BOUND TO AN AIM/LIR MO CAENORHABDITIS ELEGANS UBIQUITIN-LIKE PROTEIN ATG8 PROTEIN FAMILY PROTEIN BINDINGCOMPLEX
Ref.: STRUCTURAL BASIS OF THE DIFFERENTIAL FUNCTION OF TH ELEGANS ATG8 HOMOLOGS, LGG-1 AND LGG-2, IN AUTOPHAG MOL.CELL V. 60 914 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5E6O Kd = 76.9 uM TRP GLU GLU LEU n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5E6O Kd = 76.9 uM TRP GLU GLU LEU n/a n/a
2 5GMV Kd = 0.59 uM ASP SEP TYR GLU VAL LEU ASP LEU 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 5AZG Kd = 2.9 uM TYR GLN GLU SER THR ASP PHE THR PHE LEU n/a n/a
2 5AZF Kd = 36.1 uM TRP GLU GLU LEU n/a n/a
3 5E6O Kd = 76.9 uM TRP GLU GLU LEU n/a n/a
4 7BRN - ALE C9 H13 N O3 CNC[C@@H](....
5 5GMV Kd = 0.59 uM ASP SEP TYR GLU VAL LEU ASP LEU n/a n/a
6 5L83 - ASP TRP GLU ILE VAL n/a n/a
7 5LXI - GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU n/a n/a
8 6HOI - SER ALA ASN SER PHE THR LEU ILE GLY GLU n/a n/a
9 5LXH - GLU ASP GLU ASP PHE GLU ILE LEU SER LEU n/a n/a
10 4EOY - ASN ASP TRP LEU LEU PRO SER TYR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TRP GLU GLU LEU; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 TRP GLU GLU LEU 1 1
2 ACE GLU TRP TRP TRP 0.577778 0.84
3 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.56383 0.875
4 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.558333 0.824561
5 ASP TRP GLU ILE VAL 0.557692 0.938776
6 GLU LEU GLU LYS TRP ALA SER 0.54386 0.854545
7 ALA TRP LEU PHE GLU ALA 0.53211 0.958333
8 TYR GLU TRP 0.530612 0.807692
9 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.512195 0.886792
10 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.508929 0.758621
11 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.508621 0.766667
12 ALA ALA TRP LEU PHE GLU ALA 0.504348 0.958333
13 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.5 0.79661
14 GLU LEU ASP ORN TRP ALA SER 0.495798 0.854545
15 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.492537 0.770492
16 SER LEU LEU MET TRP ILE THR GLN LEU 0.491935 0.770492
17 TRP GLU TYR ILE PRO ASN VAL 0.488889 0.701493
18 PCA GLN TRP 0.485149 0.86
19 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.484615 0.79661
20 ASP TRP ASN 0.484211 0.803922
21 GLU LEU ASP LYS TRP ALA SER 0.479339 0.839286
22 ALA LEU ASP LYS TRP ASP 0.477477 0.886792
23 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.477273 0.783333
24 PRO ALA TRP ASP GLU THR ASN LEU 0.476923 0.783333
25 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.475806 0.754098
26 GLU LEU ASP LYS TRP ALA ASN 0.47541 0.854545
27 ARG LEU TRP SER 0.472727 0.779661
28 LYS TRP LYS 0.469388 0.807692
29 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.467742 0.762712
30 GLU LEU ASP LYS TRP ALA GLY 0.466667 0.886792
31 GLU GLN ASP LYS TRP ALA SER 0.463415 0.77193
32 ACE ASN TRP GLU THR PHE 0.461538 0.785714
33 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.460938 0.741935
34 PHE LEU GLU LYS 0.46 0.764706
35 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.459459 0.849057
36 ALA SER ASN GLU ASN TRP GLU THR MET 0.459016 0.754098
37 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.457143 0.783333
38 ALA LEU ASP LYS TRP GLN ASN 0.455357 0.903846
39 GLU ALA ASP LYS TRP GLN SER 0.455285 0.77193
40 SER LEU LEU MET TRP ILE THR GLN SER 0.453125 0.770492
41 PCA LYS TRP 0.45283 0.796296
42 SER SER VAL VAL GLY VAL TRP TYR LEU 0.452381 0.75
43 GLU LEU ASP HOX TRP ALA SER 0.448 0.807018
44 LYS TRP 0.446809 0.784314
45 TRP PRO TRP 0.446602 0.694915
46 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.445205 0.681159
47 GLU LEU ASP HIS TRP ALA SER 0.444444 0.807018
48 SER LEU LEU MET TRP ILE THR GLN CYS 0.442748 0.770492
49 PRO ALA TRP LEU PHE GLU ALA 0.44186 0.87037
50 ALA LEU ASP LYS TRP ALA SER 0.441667 0.839286
51 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.441379 0.701493
52 ASP ASN TRP GLN ASN GLY THR SER 0.44 0.728814
53 ILE ASP TRP PHE GLU GLY LYS GLU 0.439394 0.821429
54 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.439024 0.730159
55 SER LEU LEU MET TRP ILE THR GLN ALA 0.438462 0.770492
56 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.437956 0.723077
57 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.4375 0.92
58 0ZN 0.436893 0.84
59 PRO GLY LEU TRP 0.436364 0.886792
60 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.43609 0.779661
61 TYR TRP ALA ALA ALA ALA 0.435185 0.788462
62 ALA PRO ALA TRP LEU PHE GLU ALA 0.433824 0.783333
63 VAL GLY LEU TRP LYS SER 0.433628 0.833333
64 GLU ASP ASN ASP TRP ASN 0.43299 0.803922
65 GLU LEU ASP NRG TRP ALA SER 0.432836 0.661972
66 GLU ASN ASP LYS TRP ALA SER 0.432 0.758621
67 SER SER VAL ILE GLY VAL TRP TYR LEU 0.431818 0.737705
68 TRP GLY 0.431818 0.764706
69 ILE ASP TRP PHE ASP GLY LYS GLU 0.428571 0.821429
70 ASP ALA ASP GLU TYR LEU 0.425926 0.735849
71 TYR GLN SER LYS LEU 0.420561 0.677966
72 FME ASP VAL GLU ALA TRP LEU 0.419847 0.867925
73 PCA ASN TRP 0.419048 0.792453
74 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.418803 0.661538
75 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.414815 0.783333
76 SER SER ARG THR ARG ARG GLU GLU GLN LEU 0.413793 0.765957
77 R59 0.413043 0.711538
78 R38 0.413043 0.711538
79 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.410448 0.851852
80 GM6 0.41 0.706897
81 FLX 0.409524 0.634921
82 GLN GLU GLU TRP SEP THR VAL MET 0.409091 0.701493
83 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.409091 0.681159
84 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.409091 0.775862
85 PRO LEU PAT 0.407407 0.709677
86 LEU GLU PHE GLN GLY 0.40566 0.764706
87 MET ASN TRP ASN ILE 0.40566 0.846154
88 SER ILE ILE GLN PHE GLU HIS LEU 0.404762 0.793103
89 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.402778 0.723077
90 ALA GLU LYS ASP GLU LEU 0.402062 0.679245
91 ALA VAL PRO TRP 0.401786 0.775862
92 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.401786 0.826923
93 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.4 0.684211
Similar Ligands (3D)
Ligand no: 1; Ligand: TRP GLU GLU LEU; 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 : 5E6O; Ligand: TRP GLU GLU LEU; 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: 5e6o.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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