Receptor
PDB id Resolution Class Description Source Keywords
3JZH 2.05 Å NON-ENZYME: OTHER EED-H3K79ME3 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
ASP PHE M3L THR ASP B:77;
 Valid;
 none;
 submit data
650.73 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: ASP PHE M3L THR ASP; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP PHE M3L THR ASP 1 1
2 ALA GLU THR PHE TYR VAL ASP GLY 0.558559 0.709677
3 ASP PHE GLU GLU ILE 0.54 0.661017
4 ALA PHE THR SER 0.526316 0.633333
5 THR PHE LYS LYS THR ASN 0.523364 0.754098
6 CYS THR PHE LYS THR LYS THR ASN 0.513514 0.741935
7 ASP PHE SER ILE 0.5 0.672131
8 ASP PHE GLU ASP TYR GLU PHE ASP 0.481818 0.693548
9 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.477273 0.742424
10 GLU THR VAL ARG PHE GLN SER ASP 0.472868 0.681818
11 SER GLY ILE PHE LEU GLU THR SER 0.465517 0.737705
12 ALA GLU THR PHE 0.465347 0.706897
13 ASP ALA GLU PHE ARG HIS ASP 0.462185 0.615385
14 ILE ASN PHE ASP PHE ASN THR ILE 0.455357 0.693548
15 PHE LEU SER THR LYS 0.447368 0.766667
16 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.446667 0.76
17 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.443548 0.783333
18 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.440678 0.688525
19 ALA ILE GLU THR ASA 0.436893 0.677966
20 ACE PHE ALA TYR M3L SER NH2 0.435897 0.875
21 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.432432 0.7
22 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.432432 0.645161
23 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.432 0.707692
24 ASP PHE ALA ASN THR PHE LEU PRO 0.431818 0.753623
25 GLY ASP GLU VAL LYS VAL PHE ARG 0.431818 0.626866
26 ASP GLU THR ASN LEU 0.431193 0.711864
27 LYS ALA VAL PHE ASN PHE ALA THR MET 0.427419 0.725806
28 LEU VAL THR LEU VAL PHE VAL 0.424779 0.672414
29 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.422819 0.671233
30 GLU THR PHE TYR VAL ASP GLY 0.422764 0.71875
31 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.42 0.620253
32 THR LYS CYS VAL PHE MET 0.418033 0.833333
33 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.417323 0.741935
34 ALA PHE THR 0.416667 0.603448
35 PRO SER M3L PHE NLW 0.416667 0.818182
36 THR ASN GLU PHE TYR ALA 0.415254 0.68254
37 LYS VAL ILE THR PHE ILE ASP LEU 0.414062 0.8
38 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.414062 0.71875
39 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.413534 0.754098
40 ALA ILE PHE GLN SER SER MET THR LYS 0.413534 0.793651
41 ALA THR ARG ASN PHE SER GLY 0.412698 0.647059
42 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.410256 0.80303
43 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.409449 0.691176
44 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.407407 0.661538
45 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.40678 0.80303
46 THR PHE ALY SER ILE MET LYS 0.405797 0.777778
47 LEU PRO PHE ASP LYS THR THR ILE MET 0.405405 0.771429
48 SER ILE ILE ASN PHE GLU LYS LEU 0.40458 0.758065
49 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.403974 0.671233
50 GLY ILE LEU GLY PHE VAL PHE THR LEU 0.403101 0.68254
51 SER LEU PHE ASN THR ILE ALA VAL LEU 0.402985 0.693548
52 LYS ALA VAL TYR ASN PHE ALA THR MET 0.401515 0.71875
53 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.4 0.725806
54 CYS VAL PHE MET 0.4 0.683333
55 GLN THR ALA ARG M3L SER 0.4 0.791045
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP PHE M3L THR ASP; 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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