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 1256 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 1068 families.
1 5E6O Kd = 76.9 uM TRP GLU GLU LEU n/a n/a
2 5GMV Kd = 1.78 uM ASP SEP TYR GLU VAL LEU ASP LEU n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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 5GMV Kd = 1.78 uM ASP SEP TYR GLU VAL LEU ASP LEU n/a n/a
5 5L83 - ASP TRP GLU ILE VAL n/a n/a
6 5LXI - GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU n/a n/a
7 5LXH - GLU ASP GLU ASP PHE GLU ILE LEU SER LEU n/a n/a
8 4EOY - ASN ASP TRP LEU LEU PRO SER TYR n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TRP GLU GLU LEU; Similar ligands found: 103
No: Ligand ECFP6 Tc MDL keys Tc
1 TRP GLU GLU LEU 1 1
2 TYR GLU TRP 0.637363 0.803922
3 GLU LEU GLU LYS TRP ALA SER 0.584906 0.851852
4 ACE GLU TRP TRP TRP 0.58427 0.857143
5 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.573913 0.821429
6 ASP TRP GLU ILE VAL 0.568627 0.9375
7 TRP GLY 0.55 0.72
8 LYS TRP 0.541176 0.795918
9 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.531532 0.75
10 ALA TRP LEU PHE GLU ALA 0.513761 0.957447
11 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.513043 0.737705
12 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.512397 0.730159
13 GLU LEU ASP LYS TRP ALA SER 0.508772 0.836364
14 LYS TRP LYS 0.505495 0.82
15 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.504673 0.830189
16 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.5 0.779661
17 GLU LEU ASP ORN TRP ALA SER 0.5 0.851852
18 ARG LEU TRP SER 0.495238 0.762712
19 ALA LEU ASP LYS TRP ASP 0.495238 0.901961
20 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.494382 0.826087
21 SER LEU LEU MET TRP ILE THR GLN LEU 0.491803 0.754098
22 GLU GLN ASP LYS TRP ALA SER 0.491379 0.754386
23 GLU LEU ASP LYS TRP ALA ASN 0.491379 0.851852
24 TRP GLU TYR ILE PRO ASN VAL 0.488722 0.686567
25 ALA ALA TRP LEU PHE GLU ALA 0.486957 0.957447
26 ASP TRP ASN 0.483871 0.784314
27 GLU ASP ASN ASP TRP ASN 0.483871 0.784314
28 GLU ALA ASP LYS TRP GLN SER 0.478632 0.754386
29 GLU LEU ASP LYS TRP ALA GLY 0.478261 0.884615
30 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.475 0.92
31 PHE LEU GLU LYS 0.474227 0.77551
32 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.474074 0.754098
33 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.472 0.633803
34 SER LEU LEU MET TRP ILE THR GLN SER 0.472 0.754098
35 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.471074 0.758621
36 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.470085 0.714286
37 ALA LEU ASP LYS TRP ALA SER 0.469027 0.836364
38 ALA LEU ASP LYS TRP GLN ASN 0.46729 0.92
39 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.466165 0.758621
40 GLU LEU ASP NRG TRP ALA SER 0.465116 0.647887
41 GLN GLU GLU TRP SEP THR VAL MET 0.464 0.69697
42 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.462687 0.793103
43 PCA LYS TRP 0.461538 0.807692
44 GLU LEU ASP HOX TRP ALA SER 0.459016 0.789474
45 GLU ASN ASP LYS TRP ALA SER 0.457627 0.741379
46 PCA GLN TRP 0.456311 0.84
47 GLU LEU ASP HIS TRP ALA SER 0.455285 0.803571
48 ASP GLU ASP LYS TRP ASP ASP PHE 0.454545 0.807692
49 ALA SER ASN GLU ASN TRP GLU THR MET 0.454545 0.737705
50 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.454545 0.779661
51 SER LEU LEU MET TRP ILE THR GLN VAL 0.453125 0.754098
52 SER LEU LEU MET TRP ILE THR GLN CYS 0.449612 0.754098
53 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.448819 0.762712
54 SER SER VAL VAL GLY VAL TRP TYR LEU 0.448 0.745763
55 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.447761 0.766667
56 ASP ASN TRP GLN ASN GLY THR SER 0.447154 0.711864
57 MET ASN TRP ASN ILE 0.446602 0.826923
58 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.446429 0.646154
59 ACE ASN TRP GLU THR PHE 0.446281 0.767857
60 SER LEU LEU MET TRP ILE THR GLN ALA 0.445312 0.754098
61 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.444444 0.666667
62 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.443609 0.703125
63 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.438356 0.666667
64 TYR GLN SER LYS LEU 0.438095 0.661017
65 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.43662 0.686567
66 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.435115 0.703125
67 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.434483 0.626866
68 ASP ALA ASP GLU TYR LEU 0.433962 0.730769
69 HIS SER LYS LYS LYS CYS ASP GLU LEU 0.432203 0.716667
70 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.431818 0.833333
71 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.430769 0.703125
72 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.429907 0.823529
73 TRP PRO TRP 0.427184 0.689655
74 0ZN 0.427184 0.857143
75 FLX 0.427184 0.645161
76 PHE LEU 0.426829 0.652174
77 ALA PRO ALA TRP LEU PHE GLU ALA 0.426471 0.779661
78 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.424242 0.766667
79 SER SER VAL ILE GLY VAL TRP TYR LEU 0.424242 0.733333
80 PRO ALA TRP LEU PHE GLU ALA 0.423077 0.884615
81 FME ASP VAL GLU ALA TRP LEU 0.423077 0.884615
82 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.421429 0.725806
83 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.41844 0.707692
84 R38 0.417582 0.72549
85 R59 0.417582 0.72549
86 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.417323 0.615385
87 GLY SER ASP PRO TRP LYS 0.414634 0.65625
88 ASP GLU THR ASN LEU 0.414141 0.648148
89 GM6 0.414141 0.719298
90 TYR TRP ALA ALA ALA ALA 0.412844 0.784314
91 ILE ASP TRP PHE GLU GLY LYS GLU 0.412214 0.818182
92 PHE ASN GLU LEU SER HIS LEU 0.411215 0.75
93 ACE ILE TYR GLU SER LEU 0.411215 0.666667
94 ALA VAL PRO TRP 0.409091 0.754386
95 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.408 0.762712
96 PRO LEU PAT 0.407407 0.716667
97 PCA ASN TRP 0.40566 0.773585
98 SER ASP TYR GLN ARG LEU 0.405405 0.639344
99 GLU ASP LEU 0.404762 0.723404
100 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.40458 0.762712
101 ILE ASP TRP PHE ASP GLY LYS GLU 0.401515 0.818182
102 GLU LEU ALA TIG 3AZ LEU THR VAL 0.401361 0.762712
103 LYS GLU LYS 0.4 0.62
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: 38
This union binding pocket(no: 1) in the query (biounit: 5e6o.bio4) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YEF 4CQ 0.003598 0.45584 None
2 1SS4 GSH 0.000186 0.4337 None
3 1QFY FAD 0.01919 0.42239 None
4 1QFY NAP 0.01919 0.42239 None
5 1SM4 FAD 0.007076 0.41968 None
6 1GAW FAD 0.007249 0.417 None
7 3MHP FAD 0.01067 0.41483 None
8 4G6I RS3 0.02431 0.41372 None
9 4FHD EEM 0.02977 0.40796 None
10 4FHD 0TT 0.02977 0.40796 None
11 2BVE PH5 0.001227 0.46836 2.54237
12 1FND A2P 0.02239 0.41778 2.54237
13 1FND FAD 0.02239 0.41778 2.54237
14 1XSE NDP 0.03956 0.41029 2.54237
15 5LYH 7B8 0.02153 0.41535 5.08475
16 4MFZ MFK 0.03401 0.40136 5.08475
17 1USF NAP 0.006357 0.44299 5.9322
18 1USF FMN 0.005322 0.44299 5.9322
19 3KRR DQX 0.029 0.4309 5.9322
20 1EWY FAD 0.01035 0.40947 5.9322
21 3G5D 1N1 0.02361 0.43123 7.62712
22 3OZV FAD 0.02911 0.42009 7.62712
23 3OZV ECN 0.03433 0.41933 7.62712
24 3DRG ARG PRO PRO GLY PHE SER PRO PHE ALA 0.03773 0.41554 8.47458
25 3QFS FAD 0.03794 0.40949 8.47458
26 3QFS NAP 0.03794 0.40949 8.47458
27 2C78 PUL 0.009382 0.45479 9.32203
28 3FJO FAD 0.01584 0.40445 9.32203
29 3JQQ A2P 0.01105 0.43169 10.1695
30 3JQQ FAD 0.0155 0.43132 10.1695
31 1TLL FAD 0.007151 0.42533 10.1695
32 5H5J FAD 0.006982 0.42398 12.7119
33 2HBL AMP 0.009444 0.421 12.7119
34 3A5Y KAA 0.01521 0.41533 12.7119
35 5GXU FAD 0.01178 0.42521 13.5593
36 3B82 NAD 0.02634 0.40312 16.9492
37 1N13 AG2 0.006201 0.42089 19.2308
38 2PIA FMN 0.01016 0.41771 32.2034
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