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...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5U6D 1.64 Å NON-ENZYME: OTHER POLYCOMB PROTEIN EED IN COMPLEX WITH INHIBITOR: 2-[4-(4-{(3S (DIMETHYLAMINO)-1-[(2-FLUORO-6-METHYLPHENYL)METHYL]PYRROLIDY L}PHENYL)-1H-PYRAZOL-1-YL]ACETAMIDE HOMO SAPIENS WD40 PRC2 PROTEIN BINDING INHIBITOR
Ref.: SAR OF AMINO PYRROLIDINES AS POTENT AND NOVEL PROTEIN-PROTEIN INTERACTION INHIBITORS OF THE PRC2 THROUGH EED BINDING. BIOORG. MED. CHEM. LETT. V. 27 1576 2017
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5U8A Ki = 13 nM 82D C22 H25 Br F N3 Cn1cc(c2c1....
2 5TTW Kd = 1.09 uM PRO SER M3L PHE NLW n/a n/a
3 5U69 Ki = 600 nM LQD C23 H29 N3 O Cn1cc(c2c1....
4 5U5H ic50 = 1.3 uM 7VV C18 H24 F N3 O CC(C)c1c2n....
5 3JZG - ALA ARG M3L SER n/a n/a
6 5U8F Ki = 11 nM 82G C24 H28 F N3 Cn1cc(c2c1....
7 5H13 ic50 = 11.58 uM LQA C25 H23 N3 O4 [H]/N=C1/C....
8 5U5K ic50 = 95 uM 7VY C13 H19 N O COc1cccc(c....
9 5U6D Ki = 2.6 nM 7XG C25 H30 F N5 O Cc1cccc(c1....
10 3JZH - ASP PHE M3L THR ASP n/a n/a
11 3K27 - LYS GLN THR ALA ARG M3L SER THR GLY n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5U8A Ki = 13 nM 82D C22 H25 Br F N3 Cn1cc(c2c1....
2 5TTW Kd = 1.09 uM PRO SER M3L PHE NLW n/a n/a
3 5U69 Ki = 600 nM LQD C23 H29 N3 O Cn1cc(c2c1....
4 5U5H ic50 = 1.3 uM 7VV C18 H24 F N3 O CC(C)c1c2n....
5 3JZG - ALA ARG M3L SER n/a n/a
6 5U8F Ki = 11 nM 82G C24 H28 F N3 Cn1cc(c2c1....
7 5H13 ic50 = 11.58 uM LQA C25 H23 N3 O4 [H]/N=C1/C....
8 5U5K ic50 = 95 uM 7VY C13 H19 N O COc1cccc(c....
9 5U6D Ki = 2.6 nM 7XG C25 H30 F N5 O Cc1cccc(c1....
10 3JZH - ASP PHE M3L THR ASP n/a n/a
11 3K27 - LYS GLN THR ALA ARG M3L SER THR GLY n/a n/a
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5U8A Ki = 13 nM 82D C22 H25 Br F N3 Cn1cc(c2c1....
2 5TTW Kd = 1.09 uM PRO SER M3L PHE NLW n/a n/a
3 5U69 Ki = 600 nM LQD C23 H29 N3 O Cn1cc(c2c1....
4 5U5H ic50 = 1.3 uM 7VV C18 H24 F N3 O CC(C)c1c2n....
5 3JZG - ALA ARG M3L SER n/a n/a
6 5U8F Ki = 11 nM 82G C24 H28 F N3 Cn1cc(c2c1....
7 5H13 ic50 = 11.58 uM LQA C25 H23 N3 O4 [H]/N=C1/C....
8 5U5K ic50 = 95 uM 7VY C13 H19 N O COc1cccc(c....
9 5U6D Ki = 2.6 nM 7XG C25 H30 F N5 O Cc1cccc(c1....
10 3JZH - ASP PHE M3L THR ASP n/a n/a
11 3K27 - LYS GLN THR ALA ARG M3L SER THR GLY n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA ARG M3L SER; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ARG M3L SER 1 1
2 THR ALA ARG M3L SER THR 0.756757 1
3 ALA ILE ARG SER 0.625 0.762712
4 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.620253 0.75
5 ALA ARG THR M3L GLN THR ALA 0.608696 0.919355
6 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.608696 0.919355
7 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.608696 0.919355
8 ALA ARG THR M3L GLN THR ALA ARG LYS 0.602151 0.919355
9 LYS ALA ALA ARG ALY SER ALA PRO ALA 0.564706 0.8
10 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.551724 0.85
11 LYS ALA ALA ARG M3L SER ALA 0.546392 0.966667
12 ALA ARG THR M3L GLN THR ALA ARG 0.53 0.904762
13 LYS ARG LYS ARG LYS ARG LYS ARG 0.52439 0.706897
14 ALA ARG M3L SER CYS GLY GLY LYS 08P 0.517241 0.852941
15 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.516949 0.919355
16 VAL ALA PHE ARG SER 0.515464 0.737705
17 ALA ARG M3L SER THR GLY GLY ALY 0.513761 0.90625
18 LYS GLN THR ALA ARG M3L SER THR GLY 0.509804 0.935484
19 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.509434 0.904762
20 ARG ARG ARG ARG ARG ARG ARG ARG 0.506329 0.689655
21 ALA MET ARG VAL 0.505882 0.762712
22 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.5 0.870968
23 ALA ARG THR LYS GLN THR ALA ARG LYS 0.49505 0.741935
24 ALA ARG THR LYS GLN THR ALA ARG 0.49505 0.741935
25 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.48913 0.68254
26 THR M3L GLN 0.488095 0.790323
27 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.4875 0.694915
28 ALA ARG THR MLY GLN THR ALA ARG LYS 0.471698 0.887097
29 ALA ARG THR ALY GLN THR ALA 0.47 0.774194
30 ARG GLU ARG SER PRO THR ARG 0.469388 0.685714
31 GLN THR ALA ARG M3L SER THR GLY 0.468468 0.935484
32 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.465347 0.887097
33 ALA ARG THR MLY GLN THR ALA 0.465347 0.887097
34 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.463158 0.806452
35 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.46087 0.919355
36 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.460784 0.806452
37 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.456897 0.919355
38 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.456311 0.741935
39 ALA TYR ARG 0.455556 0.630769
40 THR ALA ARG M3L SER THR GLY GLY LYS ALA 0.452991 0.935484
41 ALA ARG 0.452055 0.644068
42 LYS ARG ARG LYS SEP VAL 0.446809 0.753846
43 SER SER ARG LYS GLU TYR TYR ALA 0.446602 0.637681
44 ACE ALA ARG THR LYS GLN 0.4375 0.737705
45 ALA ARG LYS ILE ASP ASN LEU ASP 0.436364 0.707692
46 ALA ARG TPO LYS 0.43617 0.712121
47 GLY ARG GLY ASP SER PRO 0.43617 0.677419
48 ALA ARG THR MLY GLN 0.434343 0.857143
49 GLU ALY ARG 0.428571 0.733333
50 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.428571 0.711864
51 ARG ILE PHE SER 0.427184 0.725806
52 ALA PRO ALA LEU ARG VAL VAL LYS 0.427083 0.762712
53 VAL ALA ARG SER 0.425287 0.762712
54 LYS ARG LYS 0.421687 0.694915
55 ALA ARG LYS SEP THR GLY GLY LYS 0.421053 0.720588
56 ACE ARG LYS VAL ARG MET 5XU 0.417582 0.762712
57 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.415254 0.657143
58 ALA ALA LEU THR ARG ALA 0.41 0.737705
59 DMG PRO ARG ARG ARG SER ARG LYS PRO 0.407407 0.771429
60 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.407407 0.694915
61 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.40566 0.709677
62 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.402174 0.741379
63 ASN ARG LEU ILE LEU THR GLY 0.401961 0.677419
64 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.4 0.774194
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5U6D; Ligand: 7XG; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 5u6d.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TV5 N8E 0.02786 0.40461 2.43902
2 5MWJ EBU 0.00017 0.44531 9.79228
3 5VFC 9BA 0.0006078 0.458 21.2219
4 2OVR SER LEU ILE PRO TPO PRO ASP LYS 0.003402 0.44971 27.3713
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