Receptor
PDB id Resolution Class Description Source Keywords
3K27 1.76 Å NON-ENZYME: OTHER COMPLEX STRUCTURE OF EED AND TRIMETHYLATED H3K9 HOMO SAPIENS WD40 STRUCTURAL GENOMICS NPPSFA NATIONAL PROJECT ON PROTESTRUCTURAL AND FUNCTIONAL ANALYSES STRUCTURAL GENOMICS CONSGC 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
LYS GLN THR ALA ARG M3L SER THR GLY B:6;
Valid;
none;
submit data
747.896 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: LYS GLN THR ALA ARG M3L SER THR GLY; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS GLN THR ALA ARG M3L SER THR GLY 1 1
2 GLN THR ALA ARG M3L SER THR GLY 0.761905 1
3 THR ALA ARG M3L SER THR GLY GLY LYS ALA 0.643564 0.887097
4 THR ALA ARG MYK SER THR GLY 0.612069 0.84375
5 GLN THR ALA ARG M3L SER 0.561404 1
6 LYS ALA ALA ARG M3L SER ALA 0.544643 0.967742
7 ALA ARG THR M3L GLN THR ALA ARG LYS 0.53211 0.967742
8 ALA ARG THR M3L GLN THR ALA ARG 0.526316 0.968254
9 ALA GLN THR ALA ARG ALY SER THR 0.525424 0.854839
10 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.513514 0.983871
11 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.508929 0.983871
12 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.5 0.968254
13 ALA ARG M3L SER THR GLY GLY ALY 0.496 0.96875
14 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.488372 0.968254
15 ALA ARG M3L SER 0.485437 0.935484
16 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.474453 0.983871
17 ACE GLN THR ALA ARG PRK SER THR 0.467213 0.796875
18 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.467105 0.72
19 ACE GLN THR ALA ARG KCR SER THR 0.452381 0.809524
20 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.44697 0.774648
21 ALA ARG THR LYS GLN THR ALA ARG LYS 0.446281 0.806452
22 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.440367 0.758065
23 THR ALA ARG M3L SER THR 0.438095 0.935484
24 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.437909 0.837838
25 ALA THR ARG ASN PHE SER GLY 0.436508 0.731343
26 ALA ALA LEU THR ARG ALA 0.433628 0.774194
27 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.432 0.887097
28 VAL ALA ARG SER 0.427184 0.714286
29 ACE ALA ARG THR LYS GLN 0.424779 0.774194
30 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.418033 0.8
31 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.416667 0.758065
32 ACE GLN THR ALA ARG BTK SER THR 0.416 0.796875
33 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.414414 0.854839
34 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.411765 0.712121
35 ALA ARG THR ALY GLN THR ALA 0.411765 0.83871
36 ARG SER MLZ SER ASP GLY 0.411765 0.84375
37 ACE GLU ALA GLN THR ARG LEU 0.406504 0.793651
38 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.405063 0.72
39 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.404959 0.951613
40 GLU ALA GLN THR ARG LEU 0.403226 0.777778
41 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.401639 0.870968
42 ALA ARG THR MLY GLN THR ALA ARG LYS 0.401639 0.935484
43 ASN ARG LEU LEU LEU THR GLY 0.4 0.78125
44 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.4 0.765625
Similar Ligands (3D)
Ligand no: 1; Ligand: LYS GLN THR ALA ARG M3L SER THR GLY; 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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