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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 286 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 209 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 174 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
Ligand no: 1; Ligand: ACE TYR PRO ILE GLN GLU THR; Similar ligands found: 90
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 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.503226 0.823529
13 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.490566 0.773333
14 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.490323 0.869565
15 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.490196 0.892308
16 PHE ASN PHE PRO GLN ILE THR 0.489362 0.848485
17 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.484848 0.76
18 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.481481 0.901639
19 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.481013 0.84058
20 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.480519 0.819444
21 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.480263 0.84127
22 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.479452 0.876923
23 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.467949 0.823529
24 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.467105 0.920635
25 PRO GLN PTR GLU GLU ILE PRO ILE 0.466667 0.814286
26 TRP GLU TYR ILE PRO ASN VAL 0.465409 0.84058
27 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.465409 0.892308
28 ACE ILE GLU PRO ASJ 0.464 0.809524
29 PRO GLN PTR GLU PTR ILE PRO ALA 0.463576 0.791667
30 ACE PRO VAL GLN GLU THR NH2 0.460317 0.828125
31 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.459627 0.878788
32 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.455782 0.907692
33 SER ASP ILE LEU PHE PRO ALA ASP SER 0.455172 0.833333
34 ASP ILE ASN TYR TYR THR SER GLU PRO 0.453333 0.867647
35 ACE GLN PM3 GLU GLU ILE PRO 0.453237 0.779412
36 LEU ASN PHE PRO ILE SER PRO 0.453237 0.823529
37 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.450617 0.791667
38 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.450331 0.777778
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 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.442308 0.791667
43 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.440789 0.867647
44 SER SER TYR ARG ARG PRO VAL GLY ILE 0.43949 0.794521
45 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.439189 0.760563
46 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.43871 0.794118
47 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.435065 0.921875
48 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.435065 0.878788
49 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.435065 0.878788
50 TYR PRO LYS ARG ILE ALA 0.433333 0.838235
51 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.433333 0.838235
52 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.432258 0.7125
53 ASP ILE ALA TYR TYR THR SER GLU PRO 0.431507 0.880597
54 ACE PTR GLU GLU ILE GLU 0.428571 0.647059
55 PRO ARG GLY TYR PRO GLY GLN VAL 0.426667 0.904762
56 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.426667 0.77027
57 HIS SER ILE THR TYR LEU LEU PRO VAL 0.425926 0.816901
58 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.425532 0.84375
59 ARG VAL SER PRO SER THR SER TYR THR PRO 0.42446 0.833333
60 LEU PHE GLY TYR PRO VAL TYR VAL 0.423841 0.890625
61 LEU PRO SER PHE GLU THR ALA LEU 0.423841 0.833333
62 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.423611 0.848485
63 PRO GLN PTR ILE PTR VAL PRO ALA 0.422078 0.780822
64 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.421687 0.867647
65 TYR SEP PRO THR SEP PRO SER 0.421429 0.753425
66 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.421384 0.805556
67 ASP ARG VAL TYR ILE HIS PRO PHE 0.42029 0.861538
68 LYS THR PHE PRO PRO THR GLU PRO LYS 0.419355 0.846154
69 TYR TYR SER ILE ALA PRO HIS SER ILE 0.417722 0.816901
70 ILE THR ASP GLN VAL PRO PHE SER VAL 0.417722 0.848485
71 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.417647 0.780822
72 LYS PRO SEP GLN GLU LEU 0.414815 0.732394
73 ACE PRO ALA PRO TYR 0.412698 0.857143
74 ACE GLN GLU ARG GLU VAL PRO CYS 0.412587 0.714286
75 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.410959 0.791045
76 TYR TYR SER ILE ILE PRO HIS SER ILE 0.410256 0.816901
77 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.410256 0.8
78 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.410256 0.816901
79 N7P THR SEP PRO SER TYR SET 0.409396 0.756757
80 LEU PRO PHE GLU ARG ALA THR ILE MET 0.409357 0.746667
81 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.407643 0.890625
82 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.407643 0.890625
83 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.40678 0.76
84 SER TYR SEP PRO THR SEP PRO SEP TYR SER 0.405405 0.75
85 ACE 1PA GLU GLU ILE 0.404959 0.65
86 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.403846 0.76
87 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.403614 0.828571
88 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.402778 0.888889
89 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.4 0.777778
90 ARG ARG ARG GLU ARG SER PRO THR ARG 0.4 0.708333
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: 53
This union binding pocket(no: 1) in the query (biounit: 1qsc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1USF FMN None
2 1USF NAP None
3 2WBV SIA 1.0582
4 2ED4 FAD 1.34228
5 3RJ5 NAD 1.57068
6 1YOA FAD 1.88679
7 1U7T NAD 2.09424
8 1C3X 8IG 2.6178
9 3BNK FMN 2.6178
10 2DTX BMA 2.6178
11 1NFQ NAI 2.6178
12 5WHT SIA GAL GLC 2.89855
13 5EJ2 NAD 3.14136
14 1I1E DM2 3.14136
15 2RH4 EMO 3.14136
16 3AY6 NAI 3.14136
17 3AY6 BGC 3.14136
18 1PR9 NAP 3.14136
19 2Q2V NAD 3.66492
20 3K1X DBX 3.84615
21 4NFE BEN 4.18848
22 3CX8 GSP 4.18848
23 4XF6 ADP 4.3956
24 4XF6 LIP 4.3956
25 4XF6 INS 4.3956
26 2FOJ GLY ALA ARG ALA HIS SER SER 4.51613
27 2RG0 CBI 4.71204
28 1Z0N BCD 5.20833
29 1GEG NAD 5.2356
30 3SUD SUE 5.75916
31 3P8N L4T 5.91398
32 3ZIA ADP 6.28272
33 1JOC ITP 6.4
34 1H8P PC 6.42202
35 3LJU IP9 7.32984
36 2DKN NAI 7.32984
37 5B4T 3HR 7.8534
38 5B4T NAD 7.8534
39 2GDZ NAD 7.8534
40 4RF2 NAP 7.8534
41 4NBT NAD 8.37696
42 2GK6 ADP 8.37696
43 5F7U GLC GLC 8.90052
44 3A28 NAD 8.90052
45 4HA6 FAD 9.42408
46 2WSB NAD 9.44882
47 1PVC ILE SER GLU VAL 9.94764
48 5WHU SIA GAL GLC 10.7383
49 5WHU SIA 10.7383
50 1J78 OLA 11.5183
51 3B8I OXL 16.2304
52 3IVV ASP GLU VAL THR SER THR THR SER SER SER 20
53 3KEE 30B 34.7826
Pocket No.: 2; Query (leader) PDB : 1QSC; Ligand: ACE TYR PRO ILE GLN GLU THR; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 1qsc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1E3W NAD None
2 1E6W NAD None
3 1YQS BSA 1.04712
4 1KUV CA5 2.6178
5 5Z2L NDP 2.6178
6 3D3W NAP 3.14136
7 1EDO NAP 3.66492
8 4CQM NAP 4.18848
9 3NY4 SMX 5.2356
10 6GR0 F8W 5.74713
11 5K0A FAD 5.75916
12 6BQK Z1E 5.75916
13 4KQR VPP 6.28272
14 5N0J FAD 6.80628
15 2Z3Y F2N 6.80628
16 3AFN NAP 6.80628
17 5G5G MCN 8.90052
18 2B56 U5P 9.42408
19 3OID NDP 9.94764
Pocket No.: 3; Query (leader) PDB : 1QSC; Ligand: ACE TYR PRO ILE GLN GLU THR; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 1qsc.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3FXU TSU 4.71204
2 5G6U YJM 4.71204
3 3TBK ANP 5.2356
4 5C9P FUC 5.75916
5 3P7G MAN 10.9589
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