Receptor
PDB id Resolution Class Description Source Keywords
1QSC 2.4 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE TRAF DOMAIN OF TRAF2 IN A COMPLEX WITH A PEPTIDE FROM THE CD40 RECEPTOR HOMO SAPIENS TNF SIGNALING TRAF CD40 RECEPTOR ADAPTER PROTEIN CELL SURVIVAL COILED COIL SIGNALING PROTEIN
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF CD40 RECOGNITION AND SIGNALING BY HUMAN TRAF2. PROC.NATL.ACAD.SCI.USA V. 96 8408 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE TYR PRO ILE GLN GLU THR D:248;
E:248;
F:248;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 210 uM
774.849 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QSC 2.4 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE TRAF DOMAIN OF TRAF2 IN A COMPLEX WITH A PEPTIDE FROM THE CD40 RECEPTOR HOMO SAPIENS TNF SIGNALING TRAF CD40 RECEPTOR ADAPTER PROTEIN CELL SURVIVAL COILED COIL SIGNALING PROTEIN
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF CD40 RECOGNITION AND SIGNALING BY HUMAN TRAF2. PROC.NATL.ACAD.SCI.USA V. 96 8408 1999
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 1QSC Kd = 210 uM ACE TYR PRO ILE GLN GLU THR n/a n/a
2 1CA9 - GLY GLN VAL PRO PHE SER LYS GLU GLU CYS n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 1QSC Kd = 210 uM ACE TYR PRO ILE GLN GLU THR n/a n/a
2 1CA9 - GLY GLN VAL PRO PHE SER LYS GLU GLU CYS n/a n/a
3 1CZY - ACE PRO GLN GLN ALA THR ASP ASP n/a n/a
4 1D01 - ACE MET LEU SER VAL GLU GLU GLU GLY n/a n/a
5 1D00 - ACE PRO VAL GLN GLU THR NH2 n/a n/a
6 1D0J - ACE GLY ALA ALA GLN GLU GLU n/a n/a
7 1D0A - ACE PRO ILE GLN GLU GLU n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 1QSC Kd = 210 uM ACE TYR PRO ILE GLN GLU THR n/a n/a
2 1CA9 - GLY GLN VAL PRO PHE SER LYS GLU GLU CYS n/a n/a
3 1CZY - ACE PRO GLN GLN ALA THR ASP ASP n/a n/a
4 1D01 - ACE MET LEU SER VAL GLU GLU GLU GLY n/a n/a
5 1D00 - ACE PRO VAL GLN GLU THR NH2 n/a n/a
6 1D0J - ACE GLY ALA ALA GLN GLU GLU n/a n/a
7 1D0A - ACE PRO ILE GLN GLU GLU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE TYR PRO ILE GLN GLU THR; Similar ligands found: 96
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE TYR PRO ILE GLN GLU THR 1 1
2 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.62406 0.865672
3 GLN MET PRO THR GLU ASP GLU TYR 0.534722 0.852941
4 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.533784 0.893939
5 GLN ASN TYR PRO ILE VAL GLN 0.532847 0.90625
6 ACE PRO ILE GLN GLU GLU 0.529915 0.83871
7 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.519481 0.878788
8 THR PRO TYR ASP ILE ASN GLN MET LEU 0.516556 0.855072
9 GLY PRO THR ILE GLU GLU VAL ASP 0.515625 0.84375
10 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.513333 0.907692
11 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.506494 0.84058
12 GLU PRO VAL GLU THR THR ASP TYR 0.503597 0.890625
13 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.503226 0.823529
14 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.490566 0.773333
15 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.490323 0.869565
16 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.490196 0.892308
17 PHE ASN PHE PRO GLN ILE THR 0.489362 0.848485
18 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.488722 0.901639
19 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.486842 0.819444
20 GLN ILE MET TYR ASN TYR PRO ALA MET 0.48366 0.828571
21 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.481013 0.84058
22 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.480263 0.84127
23 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.479452 0.876923
24 ALA THR PRO PHE GLN GLU 0.474453 0.885246
25 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.467949 0.823529
26 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.467105 0.920635
27 PRO GLN PTR GLU GLU ILE PRO ILE 0.466667 0.814286
28 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.465409 0.892308
29 TRP GLU TYR ILE PRO ASN VAL 0.465409 0.84058
30 ACE ILE GLU PRO ASJ 0.464 0.809524
31 PRO GLN PTR GLU PTR ILE PRO ALA 0.463576 0.791667
32 ACE PRO VAL GLN GLU THR NH2 0.460317 0.828125
33 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.459627 0.878788
34 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.459119 0.791667
35 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.455782 0.907692
36 ASP ILE ASN TYR TYR THR SER GLU PRO 0.453333 0.867647
37 ACE GLN PM3 GLU GLU ILE PRO 0.453237 0.779412
38 LEU ASN PHE PRO ILE SER PRO 0.453237 0.823529
39 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.449102 0.786667
40 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.447205 0.878788
41 ACE ILE TYR GLU SER LEU 0.445312 0.676923
42 ARG VAL SER PRO SER THR SER TYR THR PRO 0.445255 0.818182
43 SER SER PHE TYR PRO SEP ALA GLU GLY 0.443709 0.777778
44 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.442308 0.791667
45 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.440789 0.867647
46 SER SER TYR ARG ARG PRO VAL GLY ILE 0.43949 0.794521
47 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.439189 0.760563
48 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.43871 0.794118
49 ASP ILE ALA TYR TYR THR SER GLU PRO 0.438356 0.880597
50 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.437086 0.777778
51 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.435065 0.878788
52 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.435065 0.921875
53 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.435065 0.878788
54 TYR PRO LYS ARG ILE ALA 0.433333 0.838235
55 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.433333 0.838235
56 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.432258 0.7125
57 GLU GLU ASN ASP PRO ASP TYR 0.431818 0.84375
58 ACE PTR GLU GLU ILE GLU 0.428571 0.647059
59 PRO ARG GLY TYR PRO GLY GLN VAL 0.426667 0.904762
60 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.426667 0.77027
61 HIS SER ILE THR TYR LEU LEU PRO VAL 0.425926 0.816901
62 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.425532 0.84375
63 LEU PHE GLY TYR PRO VAL TYR VAL 0.423841 0.890625
64 LEU PRO SER PHE GLU THR ALA LEU 0.423841 0.833333
65 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.423611 0.848485
66 PRO GLN PTR ILE PTR VAL PRO ALA 0.422078 0.780822
67 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.421687 0.867647
68 TYR SEP PRO THR SEP PRO SER 0.421429 0.753425
69 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.421384 0.805556
70 TYR PRO TYR 0.420168 0.83871
71 LYS THR PHE PRO PRO THR GLU PRO LYS 0.419355 0.846154
72 ACY 2L5 PRO PRO PRO PRO 2TL 0.41791 0.776119
73 ACE CYS HIS PRO GLN ASN THR NH2 0.417808 0.782609
74 ILE THR ASP GLN VAL PRO PHE SER VAL 0.417722 0.848485
75 TYR TYR SER ILE ALA PRO HIS SER ILE 0.417722 0.816901
76 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.417647 0.780822
77 LYS PRO SEP GLN GLU LEU 0.414815 0.732394
78 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.414013 0.8
79 ACE PRO ALA PRO TYR 0.412698 0.857143
80 ACE GLN GLU ARG GLU VAL PRO CYS 0.412587 0.714286
81 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.410959 0.791045
82 TYR TYR SER ILE ILE PRO HIS SER ILE 0.410256 0.816901
83 N7P THR SEP PRO SER TYR SET 0.409396 0.756757
84 LEU PRO PHE GLU ARG ALA THR ILE MET 0.409357 0.746667
85 MET TYR TRP TYR PRO TYR 0.409091 0.797101
86 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.407895 0.907692
87 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.407643 0.890625
88 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.407643 0.890625
89 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.40678 0.76
90 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.405063 0.816901
91 ACE 1PA GLU GLU ILE 0.404959 0.65
92 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.403614 0.828571
93 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.402778 0.888889
94 PHE SER HIS PRO GLN ASN THR 0.401274 0.771429
95 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.4 0.863636
96 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.4 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE TYR PRO ILE GLN GLU THR; 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 : 1QSC; Ligand: ACE TYR PRO ILE GLN GLU THR; 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: 1qsc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QSC; Ligand: ACE TYR PRO ILE GLN GLU THR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1qsc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1QSC; Ligand: ACE TYR PRO ILE GLN GLU THR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1qsc.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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