-->
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 1443 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 1205 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 ic50 = 6.2 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 1039 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 ic50 = 6.2 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
Ligand no: 1; Ligand: GLN THR ALA ARG M3L SER THR GLY; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 GLN THR ALA ARG M3L SER THR GLY 1 1
2 LYS GLN THR ALA ARG M3L SER THR GLY 0.778846 1
3 GLN THR ALA ARG M3L SER 0.766355 1
4 THR ALA ARG M3L SER THR GLY GLY LYS ALA 0.609091 0.887097
5 THR ALA ARG MYK SER THR GLY 0.596774 0.84375
6 ALA ARG THR M3L GLN THR ALA ARG 0.594828 0.968254
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 0.5625 0.983871
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 ARG THR M3L GLN THR ALA 0.556522 0.983871
12 ALA GLN THR ALA ARG ALY SER THR 0.552846 0.854839
13 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.543478 0.983871
14 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.538462 0.983871
15 ALA ARG THR M3L GLN THR ALA ARG LYS 0.538462 0.983871
16 ACE GLN THR ALA ARG PRK SER THR 0.52 0.796875
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 ALA ARG M3L SER THR GLY GLY ALY 0.5 0.96875
20 GLN ARG ALA THR LYS MET NH2 0.5 0.84127
21 ACE GLN THR ALA ARG KCR SER THR 0.492308 0.809524
22 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.488 0.967742
23 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.484375 0.887097
24 ALA ARG M3L SER 0.477477 0.935484
25 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.473684 0.758065
26 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.471338 0.837838
27 ACE GLN THR ALA ARG BTK SER THR 0.46875 0.796875
28 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.460317 0.8
29 ALA ARG THR MLY GLN THR ALA ARG TYR 0.456522 0.855072
30 ALA ARG THR ALY GLN THR ALA 0.455285 0.83871
31 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.453237 0.774648
32 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.448 0.951613
33 ALA ARG THR MLY GLN THR ALA 0.448 0.951613
34 GLU THR VAL ARG PHE GLN SER ASP 0.446809 0.742424
35 THR ALA ARG M3L SER THR 0.446429 0.935484
36 ALA THR ARG ASN PHE SER GLY 0.443609 0.731343
37 ALA ALA LEU THR ARG ALA 0.441667 0.774194
38 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.436242 0.694444
39 GLN ALA SER TPO PRO ARG NIT 0.435897 0.632184
40 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.434109 0.809524
41 ALA ARG THR MLY GLN THR ALA ARG LYS 0.433071 0.935484
42 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.433071 0.870968
43 MET ABA LEU ARG MET THR ALA VAL MET 0.430657 0.8
44 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.428571 0.746032
45 ACE GLU ALA GLN THR ARG LEU 0.426357 0.793651
46 ARG ARG ALA THR LYS MET NH2 0.426357 0.84127
47 ALA ARG THR LYS GLN THR ALA ARG 0.42623 0.790323
48 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.424242 0.765625
49 VAL ALA ARG SER 0.423423 0.714286
50 ACE ALA ARG THR LYS GLN 0.421488 0.774194
51 MET CYS LEU ARG MET THR ALA VAL MET 0.421429 0.828125
52 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.420635 0.712121
53 LEU GLU LYS ALA ARG GLY SER THR TYR 0.419355 0.757143
54 ALA ARG THR MLY GLN 0.419355 0.920635
55 ILE GLN GLN SER ILE GLU ARG ILE 0.418605 0.765625
56 ARG ARG ARG GLU THR GLN VAL 0.418033 0.793651
57 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.416 0.935484
58 THR ARG ARG GLU THR GLN LEU 0.412698 0.809524
59 MET CYS LEU ARG NLE THR ALA VAL MET 0.412587 0.815385
60 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.412121 0.72
61 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.412121 0.72
62 PHQ GLN THR ALA ARG LYS NH2 FOA 0.410596 0.689189
63 ALA ARG MLZ SER ALA PRO ALA THR 0.406897 0.805556
64 ALA ARG THR GLU LEU TYR ARG SER LEU 0.402778 0.753623
65 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.401709 0.758065
66 ALA ARG MLZ SER THR GLY GLY ALY 0.401408 0.875
67 ALA ARG MLY SER THR GLY GLY ALY 0.401408 0.9375
68 ASN ARG LEU MET LEU THR GLY 0.4 0.815385
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: 34
This union binding pocket(no: 1) in the query (biounit: 5eq0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4ARU TLA None
2 1J71 THR ILE THR SER None
3 5HP8 PYR None
4 4DDY DN6 None
5 1ONI BEZ None
6 1SQL GUN None
7 4E28 9MZ None
8 4C2C ALA ALA ALA None
9 6DEF GCP None
10 4U03 TLL None
11 1NME 159 None
12 4E28 0MZ None
13 3GDN MXN None
14 5A89 FMN None
15 5A89 ADP None
16 5DLY 5D7 None
17 1NML CIT 3.63636
18 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 5.45455
19 4FG8 ATP 7.27273
20 3ALT MLB 7.27273
21 5SWI BMA 7.27273
22 1JPA ANP 7.27273
23 4Z87 5GP 7.27273
24 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 9.09091
25 4DJA DLZ 10.9091
26 4DJA FAD 10.9091
27 2QX0 PH2 10.9091
28 1W0H AMP 12.7273
29 1HFU NAG NDG 12.7273
30 3VPD CIT 14.5455
31 1PVC ILE SER GLU VAL 16.3636
32 2E4G TRP 16.3636
33 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 25.4545
34 5NM7 GLY 29.0909
APoc FAQ
Feedback