Receptor
PDB id Resolution Class Description Source Keywords
1LB6 1.8 Å NON-ENZYME: SIGNAL_HORMONE TRAF6-CD40 COMPLEX HOMO SAPIENS TRAF6-CD40 COMPLEX SIGNALING PROTEIN
Ref.: DISTINCT MOLECULAR MECHANISM FOR INITIATING TRAF6 SIGNALLING. NATURE V. 418 443 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LYS GLN GLU PRO GLN GLU ILE ASP PHE B:601;
 Valid;
 none;
 Kd = 84 uM
1131.21 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LB6 1.8 Å NON-ENZYME: SIGNAL_HORMONE TRAF6-CD40 COMPLEX HOMO SAPIENS TRAF6-CD40 COMPLEX SIGNALING PROTEIN
Ref.: DISTINCT MOLECULAR MECHANISM FOR INITIATING TRAF6 SIGNALLING. NATURE V. 418 443 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 1LB6 Kd = 84 uM LYS GLN GLU PRO GLN GLU ILE ASP PHE n/a n/a
2 1LB5 - GLN MET PRO THR GLU ASP GLU TYR n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6MYD - GLU PRO VAL GLU THR THR ASP TYR n/a n/a
2 1LB6 Kd = 84 uM LYS GLN GLU PRO GLN GLU ILE ASP PHE n/a n/a
3 1LB5 - GLN MET PRO THR GLU ASP GLU TYR n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 6MYD - GLU PRO VAL GLU THR THR ASP TYR n/a n/a
2 1LB6 Kd = 84 uM LYS GLN GLU PRO GLN GLU ILE ASP PHE n/a n/a
3 1LB5 - GLN MET PRO THR GLU ASP GLU TYR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LYS GLN GLU PRO GLN GLU ILE ASP PHE; Similar ligands found: 173
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS GLN GLU PRO GLN GLU ILE ASP PHE 1 1
2 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.616883 0.835821
3 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.6 0.859375
4 PHE ASN PHE PRO GLN ILE THR 0.595745 0.84375
5 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.592105 0.875
6 LYS THR PHE PRO PRO THR GLU PRO LYS 0.577181 0.870968
7 LEU PRO PHE ASP LYS THR THR ILE MET 0.574194 0.848485
8 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.567742 0.859375
9 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.552795 0.739726
10 LEU PRO PHE ASP LYS SER THR ILE MET 0.549383 0.835821
11 GLN MET PRO THR GLU ASP GLU TYR 0.542484 0.794118
12 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.539474 0.933333
13 ALA THR PRO PHE GLN GLU 0.539007 0.881356
14 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.525641 0.84375
15 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.52381 0.8
16 ILE THR ASP GLN VAL PRO PHE SER VAL 0.522293 0.873016
17 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.522013 0.833333
18 GLU ILE ILE ASN PHE GLU LYS LEU 0.520833 0.762712
19 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.518293 0.875
20 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.509554 0.705128
21 THR PRO TYR ASP ILE ASN GLN MET LEU 0.506173 0.771429
22 LEU PRO PHE ASP ARG THR THR ILE MET 0.5 0.777778
23 ILE MET ASP GLN VAL PRO PHE SER VAL 0.5 0.833333
24 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.497006 0.818182
25 LEU ASN PHE PRO ILE SER PRO 0.496552 0.875
26 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.493976 0.791045
27 SER ILE ILE ASN PHE GLU LYS LEU 0.486486 0.698413
28 LYS VAL ILE THR PHE ILE ASP LEU 0.486301 0.709677
29 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.486034 0.764706
30 TRP ASP ILE PRO PHE 0.485075 0.964286
31 LEU PRO PHE GLU LYS SER THR VAL MET 0.484848 0.820895
32 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.484848 0.797101
33 GLU PRO VAL GLU THR THR ASP TYR 0.483444 0.8
34 PHE PRO THR LYS ASP VAL ALA LEU 0.48125 0.887097
35 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.480769 0.815385
36 ACE TYR PRO ILE GLN GLU THR 0.480263 0.84127
37 GLU LEU PRO LEU VAL LYS ILE 0.47973 0.929825
38 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.479042 0.808824
39 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.475309 0.808824
40 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.47486 0.785714
41 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.47486 0.72973
42 LEU PRO SER PHE GLU THR ALA LEU 0.474359 0.857143
43 GLY SER ASP PRO PHE LYS 0.472222 0.852459
44 LEU PRO PHE GLU ARG ALA THR ILE MET 0.471264 0.788732
45 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.470968 0.721311
46 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.469136 0.828125
47 SER PRO ILE VAL PRO SER PHE ASP MET 0.469136 0.835821
48 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.468571 0.733333
49 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.467949 0.830769
50 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.467456 0.708861
51 TYR PRO LYS ARG ILE ALA 0.464968 0.80597
52 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.464286 0.811594
53 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.464286 0.797101
54 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.462766 0.823529
55 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.4625 0.820895
56 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.461078 0.791045
57 GLY ASP CYS PHE SER LYS PRO ARG 0.460606 0.764706
58 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.459119 0.859375
59 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.457627 0.776119
60 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.454545 0.666667
61 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.453988 0.830769
62 ARG PRO LYS ARG ILE ALA 0.453333 0.825397
63 PHE ASN ARG PRO VAL 0.453333 0.815385
64 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.452381 0.885246
65 GLY PHE GLU PRO 0.451128 0.892857
66 PHE SER HIS PRO GLN ASN THR 0.450617 0.791045
67 ASP ALA ASP GLU GLU ASP PHE 0.450382 0.655172
68 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.450292 0.875
69 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.44898 0.836066
70 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.448052 0.80303
71 ACE PRO ILE GLN GLU GLU 0.447761 0.896552
72 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.447674 0.8
73 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.446429 0.732394
74 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.446154 0.910714
75 LYS PRO PHE PTR VAL ASN VAL NH2 0.445122 0.726027
76 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.444444 0.84127
77 ASP GLU LEU GLU ILE LYS ALA TYR 0.444444 0.725806
78 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.444444 0.808824
79 ARG ABA GLN ILE PHE ALA ASN ILE 0.443709 0.741379
80 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.443114 0.80303
81 GLN ASN TYR PRO ILE VAL GLN 0.442308 0.84375
82 GLU LYS PRO SER SER SER 0.442029 0.819672
83 PRO GLN PTR GLU GLU ILE PRO ILE 0.441718 0.808824
84 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.440252 0.898305
85 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.44 0.818182
86 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.43949 0.846154
87 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.439024 0.764706
88 LEU SER SER PRO VAL THR LYS SER PHE 0.438272 0.84127
89 ASP ILE ASN TYR TYR THR SER GLU PRO 0.438272 0.808824
90 1IP CYS PHE SER LYS PRO ARG 0.437126 0.757143
91 PRO SER ILE ASP ARG SER THR LYS PRO 0.437126 0.782609
92 MAA LYS PRO PHE 0.43662 0.877193
93 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.436047 0.794118
94 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.435583 0.625
95 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.435294 0.80597
96 SER ILE ILE GLY PHE GLU LYS LEU 0.435065 0.737705
97 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.434783 0.80597
98 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.434783 0.787879
99 ACE ILE GLU PRO ASJ 0.434783 0.896552
100 ALA PHE ARG ILE PRO LEU THR ARG 0.433735 0.808824
101 TRP GLU TYR ILE PRO ASN VAL 0.433526 0.808824
102 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.432927 0.84127
103 PHE CYS HIS PRO GLN ASN THR NH2 0.432927 0.776119
104 GLN ILE MET TYR ASN TYR PRO ALA MET 0.431953 0.797101
105 TYR ASP GLN ILE LEU 0.431655 0.629032
106 DPN PRO DAR ILE NH2 0.431507 0.822581
107 VAL ASN ASP ILE PHE GLU ALA ILE 0.430464 0.639344
108 PRO GLN PTR GLU PTR ILE PRO ALA 0.430303 0.785714
109 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.427746 0.760563
110 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.426966 0.705128
111 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.426829 0.626866
112 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.426136 0.835821
113 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.426035 0.75
114 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.424581 0.80597
115 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.423913 0.692308
116 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.42268 0.767123
117 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.422222 0.857143
118 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.422222 0.771429
119 ACE PRO GLN GLN ALA THR ASP ASP 0.421769 0.78125
120 SER GLU LEU GLU ILE LYS ARG TYR 0.421384 0.633803
121 LYS PRO SEP GLN GLU LEU 0.42069 0.75
122 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.419753 0.608696
123 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.419355 0.75
124 LEU PRO PHE GLU ARG ALA THR VAL MET 0.418994 0.774648
125 PRO GLN PTR ILE PTR VAL PRO ALA 0.418182 0.774648
126 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.418079 0.833333
127 ASP PHE GLU GLU ILE 0.41791 0.714286
128 SER ILE ILE GLN PHE GLU HIS LEU 0.417722 0.712121
129 ALA ILE PHE GLN SER SER MET THR LYS 0.417722 0.681818
130 ACE GLU HIS PHE ILE VAL PRO ASP LEU TYR 0.417647 0.887097
131 GLU GLU ASN ASP PRO ASP TYR 0.416667 0.78125
132 ALA CYS SEP PRO GLN PHE GLY 0.416149 0.75
133 LYS VAL LEU SER LYS ILE PHE MYR 0.415663 0.730159
134 ARG PRO MET THR PHE LYS GLY ALA LEU 0.415301 0.763889
135 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.41358 0.6
136 PHE GLU ASP LEU ARG VAL SER SER PHE 0.41358 0.6
137 ASP LEU PRO PHE 0.412587 0.929825
138 THR PRO GLN ASP LEU ASN THR MET LEU 0.4125 0.75
139 DPN PRO DAR DTH NH2 0.412162 0.757576
140 GLU GLN TYR LYS PHE TYR SER VAL 0.411765 0.641791
141 GLY GLY CYS PHE SER LYS PRO LYS MYR 0.411429 0.859375
142 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.411392 0.641791
143 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.411392 0.836066
144 GLU ASN GLN LYS GLU TYR PHE PHE 0.410959 0.630769
145 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.410714 0.633803
146 SER LEU LYS ILE ASP ASN GLU ASP 0.410596 0.640625
147 GLU LEU ASP 1OL VAL GLU PHE 0.410256 0.677966
148 HIS PRO PHE 0.410072 0.786885
149 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.409836 0.767123
150 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.409574 0.733333
151 SER THR SEP PRO THR PHE ASN LYS 0.408046 0.757143
152 BOC HIS PRO PHE HIS LOV ILE HIS 0.40678 0.757143
153 THR PRO PRO SER PRO PHE 0.405594 0.83871
154 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.405229 0.693548
155 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.404908 0.637681
156 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.404762 0.859375
157 ACE GLY LYS SER PHE SER LYS PRO ARG MYR 0.404494 0.888889
158 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.403846 0.822581
159 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.403846 0.6
160 THR THR ALA PRO PHE LEU SER GLY LYS 0.403509 0.859375
161 ACE ASP PTR ALA GLU PRO MET ASP ALA NH2 0.403509 0.726027
162 GLU PHE SER PRO 0.402878 0.864407
163 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.402597 0.630769
164 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.402597 0.868852
165 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.402439 0.619718
166 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.402367 0.818182
167 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.401198 0.706667
168 BOC HIS PRO PHE ALA LOV ILE HIS 0.4 0.757143
169 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.4 0.743243
170 ACE GLN GLU ARG GLU VAL PRO CYS 0.4 0.784615
171 SER LEU ILE PRO TPO PRO ASP LYS 0.4 0.760563
172 HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP 0.4 0.757143
173 ACE GLN PM3 GLU GLU ILE PRO 0.4 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: LYS GLN GLU PRO GLN GLU ILE ASP PHE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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