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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 1443 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 1205 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 1039 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: 87
No: Ligand ECFP6 Tc MDL keys Tc
1 TRP GLU GLU LEU 1 1
2 TYR GLU TRP 0.666667 0.807692
3 ACE GLU TRP TRP TRP 0.577778 0.84
4 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.56383 0.875
5 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.558333 0.824561
6 ASP TRP GLU ILE VAL 0.557692 0.938776
7 GLU LEU GLU LYS TRP ALA SER 0.54386 0.854545
8 TRP GLY 0.536585 0.764706
9 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.521739 0.903846
10 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.508621 0.766667
11 SER TRP PHE GLN THR ASP LEU 0.508197 0.807018
12 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.504587 0.849057
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 LYS TRP 0.494505 0.803922
16 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.492537 0.770492
17 SER LEU LEU MET TRP ILE THR GLN LEU 0.491935 0.770492
18 TRP GLU TYR ILE PRO ASN VAL 0.488889 0.701493
19 PCA GLN TRP 0.485149 0.86
20 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.484615 0.79661
21 GLU ASP ASN ASP TRP ASN 0.484211 0.803922
22 ASP TRP ASN 0.484211 0.803922
23 GLU LEU ASP LYS TRP ALA SER 0.479339 0.839286
24 ALA LEU ASP LYS TRP ASP 0.477477 0.886792
25 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.477273 0.783333
26 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.477273 0.775862
27 PRO ALA TRP ASP GLU THR ASN LEU 0.476923 0.783333
28 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.475806 0.754098
29 GLU LEU ASP LYS TRP ALA ASN 0.47541 0.854545
30 ARG LEU TRP SER 0.472727 0.779661
31 LYS TRP LYS 0.469388 0.807692
32 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.467742 0.762712
33 GLU LEU ASP LYS TRP ALA GLY 0.466667 0.886792
34 GLU GLN ASP LYS TRP ALA SER 0.463415 0.77193
35 ACE ASN TRP GLU THR PHE 0.461538 0.785714
36 GLN GLU GLU TRP SEP THR VAL MET 0.460938 0.701493
37 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.460938 0.741935
38 ALA SER ASN GLU ASN TRP GLU THR MET 0.459016 0.754098
39 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.457143 0.783333
40 ALA LEU ASP LYS TRP GLN ASN 0.455357 0.903846
41 GLU ALA ASP LYS TRP GLN SER 0.455285 0.77193
42 SER LEU LEU MET TRP ILE THR GLN SER 0.453125 0.770492
43 PCA LYS TRP 0.45283 0.796296
44 SER SER VAL VAL GLY VAL TRP TYR LEU 0.452381 0.75
45 GLU LEU ASP HOX TRP ALA SER 0.448 0.807018
46 TRP PRO TRP 0.446602 0.694915
47 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.445205 0.681159
48 GLU LEU ASP HIS TRP ALA SER 0.444444 0.807018
49 ASP GLU ASP LYS TRP ASP ASP PHE 0.443478 0.796296
50 SER LEU LEU MET TRP ILE THR GLN CYS 0.442748 0.770492
51 ALA LEU ASP LYS TRP ALA SER 0.441667 0.839286
52 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.441379 0.701493
53 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.440298 0.851852
54 ILE ASP TRP PHE GLU GLY LYS GLU 0.439394 0.821429
55 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.439024 0.730159
56 SER LEU LEU MET TRP ILE THR GLN ALA 0.438462 0.770492
57 MET ASN TRP ASN ILE 0.438095 0.846154
58 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.437956 0.723077
59 0ZN 0.436893 0.84
60 PRO GLY LEU TRP 0.436364 0.886792
61 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.43609 0.779661
62 TYR TRP ALA ALA ALA ALA 0.435185 0.788462
63 PHE LEU 0.433735 0.702128
64 GLU LEU ASP NRG TRP ALA SER 0.432836 0.661972
65 GLU ASN ASP LYS TRP ALA SER 0.432 0.758621
66 SER SER VAL ILE GLY VAL TRP TYR LEU 0.431818 0.737705
67 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.431193 0.826923
68 ILE ASP TRP PHE ASP GLY LYS GLU 0.428571 0.821429
69 ASP ALA ASP GLU TYR LEU 0.425926 0.735849
70 TYR GLN SER LYS LEU 0.420561 0.677966
71 PCA ASN TRP 0.419048 0.792453
72 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.418803 0.661538
73 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.414815 0.783333
74 R38 0.413043 0.711538
75 R59 0.413043 0.711538
76 GM6 0.41 0.706897
77 FLX 0.409524 0.634921
78 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.409449 0.766667
79 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.409091 0.775862
80 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.409091 0.681159
81 PRO LEU PAT 0.407407 0.709677
82 PHE ASN GLU LEU SER HIS LEU 0.407407 0.754386
83 LEU GLU PHE GLN GLY 0.40566 0.764706
84 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.40411 0.643836
85 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.402778 0.723077
86 ALA VAL PRO TRP 0.401786 0.775862
87 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.4 0.684211
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: 80
This union binding pocket(no: 1) in the query (biounit: 5e6o.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2ART LPA AMP None
2 1SS4 GSH None
3 1QFY NAP None
4 1QFY FAD None
5 1SM4 FAD None
6 1GAW FAD None
7 3MHP FAD None
8 4G6I RS3 None
9 4FHD EEM None
10 4FHD 0TT None
11 4E1N TQX None
12 1X54 4AD 1.69492
13 5YW5 ADE 1.69492
14 2BVE PH5 2.54237
15 3NEM AMO 2.54237
16 1FND FAD 2.54237
17 1FND A2P 2.54237
18 5O0B 9FE 2.54237
19 1XSE NDP 2.54237
20 5VKM GAL SIA 4.23729
21 5N5U 7N8 4.23729
22 1ZDQ MSM 5.08475
23 5LYH 7B8 5.08475
24 4MFZ MFK 5.08475
25 1USF NAP 5.9322
26 1USF FMN 5.9322
27 5XVG 8FX 5.9322
28 2WEL K88 5.9322
29 1EWY FAD 5.9322
30 3PE2 E1B 6.77966
31 1PVC ILE SER GLU VAL 6.77966
32 3VO1 FAD 6.77966
33 5F3I 5UJ 6.77966
34 2D37 NAD 7.62712
35 2D37 FMN 7.62712
36 5UBG PRT 7.62712
37 3OZV FAD 7.62712
38 3OZV ECN 7.62712
39 1KQR MNA 7.62712
40 2XGT NSS 7.62712
41 4YRY FAD 7.62712
42 3D04 SAK 8.47458
43 2Z9I GLY ALA THR VAL 8.47458
44 3DRG ARG PRO PRO GLY PHE SER PRO PHE ALA 8.47458
45 3QFS FAD 8.47458
46 2C78 PUL 9.32203
47 5YAK FMN 9.32203
48 3FJO FAD 9.32203
49 6C8X BVR 10.101
50 3JQQ A2P 10.1695
51 3JQQ FAD 10.1695
52 1TLL FAD 10.1695
53 5JCA FAD 10.1695
54 1F20 FAD 10.1695
55 2RC5 FAD 10.1695
56 1WLJ U5P 11.0169
57 3RS8 ALA TRP LEU PHE GLU ALA 11.0169
58 5N81 8Q2 11.8644
59 5H5J FAD 12.7119
60 3A5Z KAA 12.7119
61 2HBL AMP 12.7119
62 3A5Y KAA 12.7119
63 5VW2 FDA 12.7119
64 5VW2 NAP 12.7119
65 4CS4 AXZ 13.5593
66 4CS4 ANP 13.5593
67 5GXU FAD 13.5593
68 4DQL NAP 13.5593
69 4DQL FAD 13.5593
70 1B7Y FYA 15.2542
71 1EP2 FAD 16.9492
72 1XOC VAL ASP SER LYS ASN THR SER SER TRP 17.7966
73 3ZOD FMN 17.7966
74 3ZOD HQE 17.7966
75 2QQC AG2 18.8679
76 1N13 AG2 19.2308
77 6DWD GTP 22.0339
78 6DWD HDV 22.0339
79 5OGX FAD 29.661
80 2PIA FMN 32.2034
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