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
775.857 n/a O=C([...
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 263 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 196 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 171 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: 56
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 0.546099 0.865672
3 GLY PRO THR ILE GLU GLU VAL ASP 0.503876 0.84127
4 THR PRO TYR ASP ILE ASN GLN MET LEU 0.503226 0.855072
5 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.5 0.90625
6 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.493421 0.893939
7 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.493333 0.854839
8 GLN MET PRO THR GLU ASP GLU TYR 0.493243 0.852941
9 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.480769 0.852941
10 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.47205 0.773333
11 TRP GLU TYR ILE PRO ASN VAL 0.468354 0.84058
12 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.467949 0.876923
13 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.464968 0.863636
14 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.462963 0.878788
15 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.4625 0.852941
16 GLN ASN TYR PRO ILE VAL GLN 0.458333 0.90625
17 TYR PRO LYS ARG ILE ALA 0.455782 0.838235
18 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.455696 0.90625
19 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.454545 0.904762
20 PRO GLN PTR GLU GLU ILE PRO ILE 0.454545 0.826087
21 PRO GLN PTR GLU PTR ILE PRO ALA 0.451613 0.802817
22 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.45 0.855072
23 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.446429 0.76
24 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.44586 0.823529
25 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.443709 0.876923
26 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.438849 0.885246
27 PHE ASN PHE PRO GLN ILE THR 0.438356 0.848485
28 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.43787 0.773333
29 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.435374 0.760563
30 ACE GLN PM3 GLU GLU ILE PRO 0.432624 0.779412
31 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.429448 0.863636
32 GLU ARG THR ILE PRO ILE THR ARG GLU 0.427586 0.760563
33 PRO GLN PTR ILE PTR VAL PRO ALA 0.426752 0.791667
34 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.426667 0.892308
35 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.424837 0.904762
36 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.424051 0.791667
37 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.42236 0.819444
38 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.420732 0.791667
39 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.417722 0.90625
40 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.417722 0.717949
41 ACE ILE GLU PRO ASJ 0.415385 0.809524
42 ACE PTR GLU GLU ILE GLU 0.415385 0.647059
43 ILE THR ASP GLN VAL PRO PHE SER VAL 0.415094 0.848485
44 SER ASP ILE LEU PHE PRO ALA ASP SER 0.413333 0.818182
45 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.413174 0.878788
46 VAL TYR ILE HIS PRO PHE 0.411392 0.820895
47 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.410256 0.863636
48 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.410256 0.77027
49 LYS PRO SEP GLN GLU LEU 0.408759 0.732394
50 ACE GLN GLU ARG GLU VAL PRO CYS 0.408163 0.714286
51 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.407643 0.863636
52 SER SER TYR ARG ARG PRO VAL GLY ILE 0.407407 0.794521
53 LEU PRO PHE GLU ARG ALA THR ILE MET 0.406977 0.746667
54 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.403727 0.782609
55 TYR ASP GLN ILE LEU 0.402985 0.693548
56 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.401198 0.828571
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: 14
This union binding pocket(no: 1) in the query (biounit: 1qsc.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ED4 FAD 0.006973 0.42024 1.34228
2 1U7T NAD 0.01848 0.40036 2.09424
3 1NFQ NAI 0.02276 0.40089 2.6178
4 1PR9 NAP 0.02252 0.40221 3.14136
5 1R2Q GNP 0.01379 0.41244 3.52941
6 2Q2V NAD 0.02087 0.4038 3.66492
7 3SUD SUE 0.009528 0.40805 5.75916
8 3P8N L4T 0.01263 0.4024 5.91398
9 1H8P PC 0.009899 0.42671 6.42202
10 3LJU IP9 0.03852 0.4038 7.32984
11 2GDZ NAD 0.019 0.40229 7.8534
12 1J78 OLA 0.01912 0.40923 11.5183
13 3IVV ASP GLU VAL THR SER THR THR SER SER SER 0.000378 0.48847 20
14 3KEE 30B 0.005389 0.41423 34.7826
Pocket No.: 2; Query (leader) PDB : 1QSC; Ligand: ACE TYR PRO ILE GLN GLU THR; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 1qsc.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YQS BSA 0.02402 0.40412 1.04712
2 1KUV CA5 0.02053 0.40521 2.6178
3 2DTX BMA 0.03683 0.40078 2.6178
4 3D3W NAP 0.02476 0.40347 3.14136
5 1EDO NAP 0.02462 0.40249 3.66492
6 4CQM NAP 0.01742 0.40748 4.18848
7 4KQR VPP 0.01028 0.40335 6.28272
8 3AFN NAP 0.02846 0.40049 6.80628
9 5G5G MCN 0.01941 0.41185 8.90052
10 3OID NDP 0.02582 0.40258 9.94764
Pocket No.: 3; Query (leader) PDB : 1QSC; Ligand: ACE TYR PRO ILE GLN GLU THR; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 1qsc.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3P7G MAN 0.02043 0.4028 10.9589
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