Receptor
PDB id Resolution Class Description Source Keywords
3LKJ 2.5 Å NON-ENZYME: OTHER SMALL MOLECULE INHIBITION OF THE TNF FAMILY CYOKINE CD40 LIG THROUGH A SUBUNIT FRACTURE MECHANISM HOMO SAPIENS CD40L CD154 TNF-FAMILY CYTOKINE PROTEIN-PROTEIN INTERACTIMEMBRANE CYTOKINE DISEASE MUTATION DISULFIDE BOND GLYCOMEMBRANE PHOSPHOPROTEIN SECRETED SIGNAL-ANCHOR TRANSMEM
Ref.: SMALL MOLECULE INHIBITION OF THE TNF FAMILY CYTOKIN LIGAND THROUGH A SUBUNIT FRACTURE MECHANISM. ACS CHEM.BIOL. V. 6 636 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LKJ C:1;
Valid;
none;
ic50 = 25 uM
905.093 C53 H60 N8 O6 c1ccc...
NAG A:2;
A:3;
B:2;
B:3;
C:2;
C:3;
Part of Protein;
Invalid;
Part of Protein;
Invalid;
Part of Protein;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LKJ 2.5 Å NON-ENZYME: OTHER SMALL MOLECULE INHIBITION OF THE TNF FAMILY CYOKINE CD40 LIG THROUGH A SUBUNIT FRACTURE MECHANISM HOMO SAPIENS CD40L CD154 TNF-FAMILY CYTOKINE PROTEIN-PROTEIN INTERACTIMEMBRANE CYTOKINE DISEASE MUTATION DISULFIDE BOND GLYCOMEMBRANE PHOSPHOPROTEIN SECRETED SIGNAL-ANCHOR TRANSMEM
Ref.: SMALL MOLECULE INHIBITION OF THE TNF FAMILY CYTOKIN LIGAND THROUGH A SUBUNIT FRACTURE MECHANISM. ACS CHEM.BIOL. V. 6 636 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3LKJ ic50 = 25 uM LKJ C53 H60 N8 O6 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3LKJ ic50 = 25 uM LKJ C53 H60 N8 O6 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3LKJ ic50 = 25 uM LKJ C53 H60 N8 O6 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LKJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LKJ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LKJ; Ligand: LKJ; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 3lkj.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RYD GLC 0.008356 0.43965 None
2 5AOA PPI 0.02665 0.41935 None
3 4GLW NMN 0.02909 0.41553 None
4 1UYY BGC BGC 0.009037 0.43976 1.52672
5 3A16 PXO 0.01258 0.41457 2.12766
6 2WZ5 MET 0.000365 0.52544 2.83688
7 4DSU BZI 0.007433 0.44952 4.25532
8 2F2U M77 0.01739 0.41614 4.25532
9 1TH8 ADP 0.02644 0.40683 4.25532
10 5H9P TD2 0.0403 0.40487 4.25532
11 1EXF GLY 0.01549 0.41512 4.96454
12 3NZ1 3NY 0.03848 0.40584 4.96454
13 1I7M CG 0.0277 0.40579 4.96454
14 4FFG 0U8 0.01638 0.42594 5.67376
15 5FUI APY 0.0002364 0.55683 6.06061
16 2CJU PHX 0.01325 0.43889 6.19469
17 1IND EOT 0.0142 0.43103 6.38298
18 2YKL NLD 0.009837 0.42464 6.38298
19 4YVN EBS 0.02112 0.42234 6.38298
20 5H2U 1N1 0.008953 0.41552 7.0922
21 4HA6 PXM 0.03551 0.40881 7.0922
22 4OCT AKG 0.02242 0.4105 7.80142
23 4Y8D 49J 0.03576 0.40768 7.85714
24 3IWD M2T 0.02695 0.41432 8.82353
25 5L2R MLA 0.00622 0.45131 9.92908
26 3H0L ADP 0.02418 0.4127 9.92908
27 5TVF CGQ 0.006711 0.43288 10.6383
28 1OFL NGK GCD 0.03606 0.40833 11.3475
29 5KJW 53C 0.01574 0.4265 12.766
30 2C91 TLA 0.04567 0.40727 12.766
31 4HBM 0Y7 0.03237 0.40232 17.5
32 4D2S DYK 0.01131 0.42162 21.9858
33 1NME 159 0.03194 0.4112 29.3478
34 4DXD 9PC 0.006565 0.415 30.4965
35 2AZ5 307 0.0000002881 0.62353 46.0993
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