Receptor
PDB id Resolution Class Description Source Keywords
3JZG 2.1 Å NON-ENZYME: OTHER STRUCTURE OF EED IN COMPLEX WITH H3K27ME3 HOMO SAPIENS WD40 STRUCTURAL GENOMICS HUMAN STRUCTURAL GENOMICS CONSORSGC ALTERNATIVE INITIATION CHROMATIN REGULATOR NUCLEUS PHOSPHOPROTEIN REPRESSOR TRANSCRIPTION TRANSCRIPTION REGWD REPEAT GENE REGULATION
Ref.: BINDING OF DIFFERENT HISTONE MARKS DIFFERENTIALLY R THE ACTIVITY AND SPECIFICITY OF POLYCOMB REPRESSIVE 2 (PRC2). PROC.NATL.ACAD.SCI.USA V. 107 19266 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ARG M3L SER B:25;
 Valid;
 none;
 submit data
489.642 n/a O=C(N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6W7F 2.2 Å NON-ENZYME: OTHER STRUCTURE OF EED BOUND TO INHIBITOR 5285 HOMO SAPIENS INHIBITOR GENE REGULATION TRANSCRIPTION-INHIBITOR COMPLEX
Ref.: EEDI-5285: AN EXCEPTIONALLY POTENT, EFFICACIOUS, AN ACTIVE SMALL-MOLECULE INHIBITOR OF EMBRYONIC ECTODE DEVELOPMENT. J.MED.CHEM. V. 63 7252 2020
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6W7G ic50 = 0.5 nM Q3A C23 H22 F N5 O3 S Cc1ccc(c(n....
2 5U8A Ki = 13 nM 82D C22 H25 Br F N3 Cn1cc(c2c1....
3 6W7F ic50 = 0.2 nM Q3D C24 H22 F N5 O3 S CS(=O)(=O)....
4 5TTW Kd = 1.09 uM PRO SER M3L PHE NLW n/a n/a
5 5U69 Ki = 600 nM LQD C23 H29 N3 O Cn1cc(c2c1....
6 5U5H ic50 = 1.3 uM 7VV C18 H24 F N3 O CC(C)c1c2n....
7 3JZG - ALA ARG M3L SER n/a n/a
8 5U8F Ki = 11 nM 82G C24 H28 F N3 Cn1cc(c2c1....
9 5H13 ic50 = 11.58 uM LQA C25 H23 N3 O4 [H]/N=C1/C....
10 5U5K ic50 = 95 uM 7VY C13 H19 N O COc1cccc(c....
11 5U6D Ki = 2.6 nM 7XG C25 H30 F N5 O Cc1cccc(c1....
12 6SFB - L9K C21 H17 N5 O3 S CS(=O)(=O)....
13 6SFC Kd = 5.2 uM L9T C16 H16 N4 O2 S Cc1c(sc(n1....
14 3JZH - ASP PHE M3L THR ASP n/a n/a
15 3K27 - LYS GLN THR ALA ARG M3L SER THR GLY n/a n/a
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6W7G ic50 = 0.5 nM Q3A C23 H22 F N5 O3 S Cc1ccc(c(n....
2 5U8A Ki = 13 nM 82D C22 H25 Br F N3 Cn1cc(c2c1....
3 6W7F ic50 = 0.2 nM Q3D C24 H22 F N5 O3 S CS(=O)(=O)....
4 5TTW Kd = 1.09 uM PRO SER M3L PHE NLW n/a n/a
5 5U69 Ki = 600 nM LQD C23 H29 N3 O Cn1cc(c2c1....
6 5U5H ic50 = 1.3 uM 7VV C18 H24 F N3 O CC(C)c1c2n....
7 3JZG - ALA ARG M3L SER n/a n/a
8 5U8F Ki = 11 nM 82G C24 H28 F N3 Cn1cc(c2c1....
9 5H13 ic50 = 11.58 uM LQA C25 H23 N3 O4 [H]/N=C1/C....
10 5U5K ic50 = 95 uM 7VY C13 H19 N O COc1cccc(c....
11 5U6D Ki = 2.6 nM 7XG C25 H30 F N5 O Cc1cccc(c1....
12 6SFB - L9K C21 H17 N5 O3 S CS(=O)(=O)....
13 6SFC Kd = 5.2 uM L9T C16 H16 N4 O2 S Cc1c(sc(n1....
14 3JZH - ASP PHE M3L THR ASP n/a n/a
15 3K27 - LYS GLN THR ALA ARG M3L SER THR GLY n/a n/a
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6W7G ic50 = 0.5 nM Q3A C23 H22 F N5 O3 S Cc1ccc(c(n....
2 5U8A Ki = 13 nM 82D C22 H25 Br F N3 Cn1cc(c2c1....
3 6W7F ic50 = 0.2 nM Q3D C24 H22 F N5 O3 S CS(=O)(=O)....
4 5TTW Kd = 1.09 uM PRO SER M3L PHE NLW n/a n/a
5 5U69 Ki = 600 nM LQD C23 H29 N3 O Cn1cc(c2c1....
6 5U5H ic50 = 1.3 uM 7VV C18 H24 F N3 O CC(C)c1c2n....
7 3JZG - ALA ARG M3L SER n/a n/a
8 5U8F Ki = 11 nM 82G C24 H28 F N3 Cn1cc(c2c1....
9 5H13 ic50 = 11.58 uM LQA C25 H23 N3 O4 [H]/N=C1/C....
10 5U5K ic50 = 95 uM 7VY C13 H19 N O COc1cccc(c....
11 5U6D Ki = 2.6 nM 7XG C25 H30 F N5 O Cc1cccc(c1....
12 6SFB - L9K C21 H17 N5 O3 S CS(=O)(=O)....
13 6SFC Kd = 5.2 uM L9T C16 H16 N4 O2 S Cc1c(sc(n1....
14 3JZH - ASP PHE M3L THR ASP n/a n/a
15 3K27 - LYS GLN THR ALA ARG M3L SER THR GLY n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA ARG M3L SER; Similar ligands found: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ARG M3L SER 1 1
2 THR ALA ARG M3L SER THR 0.710526 1
3 GLN THR ALA ARG M3L SER 0.652632 0.935484
4 ALA ILE ARG SER 0.6375 0.762712
5 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.615385 0.919355
6 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.608696 0.919355
7 ALA ARG THR M3L GLN THR ALA ARG LYS 0.586957 0.934426
8 LYS ALA ALA ARG M3L SER ALA 0.55102 0.966667
9 ALA ARG THR M3L GLN THR ALA ARG 0.53 0.904762
10 ALA ARG THR LYS GLN THR ALA ARG 0.526882 0.725806
11 ALA ARG 9AT 0.526316 0.704918
12 ALA MET ARG VAL 0.517647 0.762712
13 VAL ALA PHE ARG SER 0.515464 0.737705
14 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.510417 0.870968
15 ALA ARG M3L SER THR GLY GLY ALY 0.509091 0.90625
16 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.508333 0.919355
17 ALA ARG M3L SER CYS GLY GLY LYS 08P 0.504202 0.852941
18 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.5 0.904762
19 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.5 0.75
20 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.5 0.68254
21 ALA ARG THR LYS GLN THR ALA ARG LYS 0.495146 0.741935
22 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.493827 0.694915
23 ACE GLN THR ALA ARG PRK SER THR 0.490566 0.734375
24 LYS GLN THR ALA ARG M3L SER THR GLY 0.485437 0.935484
25 ALA ARG THR ALY GLN THR ALA 0.484848 0.774194
26 VAL ARG MET 0.482353 0.745763
27 GLN THR ALA ARG M3L SER THR GLY 0.477477 0.935484
28 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.477273 0.706897
29 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.476636 0.822581
30 ARG ARG ARG ARG ARG ARG ARG ARG 0.47561 0.689655
31 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.47561 0.689655
32 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.475248 0.887097
33 ARG GLU ARG SER PRO THR ARG 0.474747 0.685714
34 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.474138 0.904762
35 ACE GLN THR ALA ARG KCR SER THR 0.472727 0.746032
36 ALA ARG THR MLY GLN THR ALA ARG LYS 0.470588 0.870968
37 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.470588 0.806452
38 ALA ARG LYS LEU ASP 0.467391 0.737705
39 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.462366 0.721311
40 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.446809 0.85
41 ALA TYR ARG 0.445652 0.630769
42 ARG ILE PHE SER 0.445545 0.725806
43 GLU THR VAL ARG PHE GLN SER ASP 0.445378 0.681818
44 GLY ARG GLY ASP SER PRO 0.442105 0.677419
45 ALA ARG THR MLY GLN 0.44 0.857143
46 ARG ARG ARG GLU THR GLN VAL 0.438776 0.730159
47 LYS ARG ARG LYS SEP VAL 0.438776 0.753846
48 ALA ARG LYS ILE ASP ASN LEU ASP 0.433628 0.707692
49 ALA ARG TPO LYS 0.43299 0.712121
50 VAL ALA ARG SER 0.431818 0.762712
51 ACE ALA ARG THR LYS GLN 0.428571 0.737705
52 ALA ALA LEU THR ARG ALA 0.424242 0.737705
53 ASN ARG LEU ILE LEU THR GLY 0.42 0.666667
54 ALA ARG LYS SEP THR GLY GLY LYS 0.418803 0.720588
55 LYS ARG LYS 0.418605 0.694915
56 ACE ARG LYS VAL ARG MET 5XU 0.417582 0.762712
57 GLU ALY ARG 0.416667 0.733333
58 ARG ARG ALA ALA 0.413793 0.711864
59 LYS LYS ARG LEU SER VAL GLU 0.411765 0.8
60 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.405941 0.774194
61 PHQ ILE ALA ARG SER 0.403509 0.604938
62 GLU ARG THR ILE PRO ILE THR ARG GLU 0.401709 0.704225
63 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.4 0.638889
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ARG M3L SER; 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 : 6W7F; Ligand: Q3D; 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: 6w7f.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6W7F; Ligand: Q3D; 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: 6w7f.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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