Receptor
PDB id Resolution Class Description Source Keywords
3I91 1.55 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN CHROMOBOX HOMOLOG 8 (CBX8) WITH H PEPTIDE HOMO SAPIENS CHROMOBOX HOMOLOG 8 CBX8 H3K9 PEPTIDE STRUCTURAL GENOMICSSTRUCTURAL GENOMICS CONSORTIUM SGC CHROMATIN REGULATOR NPHOSPHOPROTEIN REPRESSOR TRANSCRIPTION TRANSCRIPTION REG
Ref.: RECOGNITION AND SPECIFICITY DETERMINANTS OF THE HUM CHROMODOMAINS. J.BIOL.CHEM. V. 286 521 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLN THR ALA ARG M3L SER THR GLY C:5;
 Valid;
 none;
 submit data
877.035 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EQ0 1.18 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CHROMODOMAIN OF CBX8 IN COMPLEX WITH IN UNC3866 HOMO SAPIENS STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: A CELLULAR CHEMICAL PROBE TARGETING THE CHROMODOMAI POLYCOMB REPRESSIVE COMPLEX 1. NAT.CHEM.BIOL. V. 12 180 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5EQ0 Kd = 1.2 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
2 3I91 - GLN THR ALA ARG M3L SER THR GLY n/a n/a
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5EQ0 Kd = 1.2 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
2 3I91 - GLN THR ALA ARG M3L SER THR GLY n/a n/a
3 5EPK Kd = 1.8 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
4 4X3T Kd = 28.9 uM 45E C22 H26 N2 O5 Cc1cccc(c1....
5 4X3U ic50 = 8.1 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
6 4X3S Kd = 1.3 uM ARG GLY PHE ALA LEU M3L SER THR HIS GLY n/a n/a
7 4X3K - LYS ALA ALA ARG M3L SER ALA n/a n/a
8 4MN3 Kd = 1.77 uM ACE PHE ALA TYR M3L SER NH2 n/a n/a
9 5EPL Kd = 0.094 uM 5R0 PHE ALA LEU ELY 5R5 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 1144 families.
1 5EQ0 Kd = 1.2 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
2 3I91 - GLN THR ALA ARG M3L SER THR GLY n/a n/a
3 5EPK Kd = 1.8 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
4 4X3T Kd = 28.9 uM 45E C22 H26 N2 O5 Cc1cccc(c1....
5 4X3U ic50 = 8.1 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
6 4X3S Kd = 1.3 uM ARG GLY PHE ALA LEU M3L SER THR HIS GLY n/a n/a
7 4X3K - LYS ALA ALA ARG M3L SER ALA n/a n/a
8 6ASZ Kd = 19 uM GLN THR ALA ARG M3L SER n/a n/a
9 6AT0 Kd = 91.7 uM GLN THR ALA ARG M3L SER n/a n/a
10 4MN3 Kd = 1.77 uM ACE PHE ALA TYR M3L SER NH2 n/a n/a
11 5EPL Kd = 0.094 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLN THR ALA ARG M3L SER THR GLY; Similar ligands found: 66
No: Ligand ECFP6 Tc MDL keys Tc
1 GLN THR ALA ARG M3L SER THR GLY 1 1
2 GLN THR ALA ARG M3L SER 0.766355 1
3 LYS GLN THR ALA ARG M3L SER THR GLY 0.761905 1
4 THR ALA ARG MYK SER THR GLY 0.596774 0.84375
5 ALA ARG THR M3L GLN THR ALA ARG 0.594828 0.968254
6 THR ALA ARG M3L SER THR GLY GLY LYS ALA 0.580357 0.887097
7 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.564516 0.968254
8 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.561538 0.968254
9 LYS ALA ALA ARG M3L SER ALA 0.559322 0.967742
10 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.556522 0.983871
11 ALA GLN THR ALA ARG ALY SER THR 0.552846 0.854839
12 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.543478 0.983871
13 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.538462 0.983871
14 ALA ARG THR M3L GLN THR ALA ARG LYS 0.534483 0.967742
15 ACE GLN THR ALA ARG PRK SER THR 0.52 0.796875
16 GLN ARG SER THR SEP THR 0.516393 0.75
17 GLU ALA GLN THR ARG LEU 0.504065 0.777778
18 ALA ARG THR LYS GLN THR ALA ARG LYS 0.5 0.806452
19 GLN ARG ALA THR LYS MET NH2 0.5 0.84127
20 ALA ARG M3L SER THR GLY GLY ALY 0.5 0.96875
21 ACE GLN THR ALA ARG KCR SER THR 0.492308 0.809524
22 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.484375 0.887097
23 ALA ARG M3L SER 0.477477 0.935484
24 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.473684 0.758065
25 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.471338 0.837838
26 ACE GLN THR ALA ARG BTK SER THR 0.46875 0.796875
27 ALA ARG THR ALY GLN THR ALA 0.455285 0.83871
28 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.453237 0.774648
29 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.448 0.951613
30 GLU THR VAL ARG PHE GLN SER ASP 0.446809 0.742424
31 ALA THR ARG ASN PHE SER GLY 0.443609 0.731343
32 ALA ALA LEU THR ARG ALA 0.441667 0.774194
33 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.4375 0.8
34 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.436242 0.694444
35 GLN ALA SER TPO PRO ARG NIT 0.435897 0.632184
36 ALA ARG THR MLY GLN THR ALA ARG TYR 0.435714 0.855072
37 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.434109 0.809524
38 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.433071 0.870968
39 ALA ARG THR MLY GLN THR ALA ARG LYS 0.433071 0.935484
40 ARG SER MLZ SER ASP GLY 0.432 0.84375
41 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.430769 0.765625
42 MET ABA LEU ARG MET THR ALA VAL MET 0.430657 0.8
43 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.428571 0.746032
44 ARG ARG ALA THR LYS MET NH2 0.426357 0.84127
45 ACE GLU ALA GLN THR ARG LEU 0.426357 0.793651
46 ALA ARG THR LYS GLN THR ALA ARG 0.42623 0.790323
47 VAL ALA ARG SER 0.423423 0.714286
48 ACE ALA ARG THR LYS GLN 0.421488 0.774194
49 MET CYS LEU ARG MET THR ALA VAL MET 0.421429 0.828125
50 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.420635 0.712121
51 LEU GLU LYS ALA ARG GLY SER THR TYR 0.419355 0.757143
52 ALA ARG THR MLY GLN 0.419355 0.920635
53 ILE GLN GLN SER ILE GLU ARG ILE 0.418605 0.765625
54 ARG ARG ARG GLU THR GLN VAL 0.418033 0.793651
55 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.416 0.935484
56 THR ARG ARG GLU THR GLN LEU 0.412698 0.809524
57 MET CYS LEU ARG NLE THR ALA VAL MET 0.412587 0.815385
58 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.412121 0.72
59 PHQ GLN THR ALA ARG LYS NH2 FOA 0.410596 0.689189
60 ASN ARG LEU LEU LEU THR GLY 0.409836 0.78125
61 ALA ARG MLZ SER ALA PRO ALA THR 0.406897 0.805556
62 ALA ARG THR GLU LEU TYR ARG SER LEU 0.402778 0.753623
63 ALA ARG MLY SER THR GLY GLY ALY 0.401408 0.9375
64 ALA ARG MLZ SER THR GLY GLY ALY 0.401408 0.875
65 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.401198 0.72
66 ASN ARG LEU MET LEU THR GLY 0.4 0.815385
Similar Ligands (3D)
Ligand no: 1; Ligand: 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 : 5EQ0; Ligand: 5R0 PHE ALA LEU ELY 5R5; 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: 5eq0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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