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 1256 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 1068 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 (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLN THR ALA ARG M3L SER THR GLY; Similar ligands found: 55
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 ALA ARG THR M3L GLN THR ALA ARG 0.6 0.968254
4 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.592 0.983871
5 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.591667 0.968254
6 THR ALA ARG MYK SER THR GLY 0.58871 0.84375
7 LYS ALA ALA ARG M3L SER ALA 0.587719 0.967742
8 THR ALA ARG M3L SER THR GLY GLY LYS ALA 0.570312 1
9 ALA GLN THR ALA ARG ALY SER THR 0.570248 0.854839
10 ALA ARG THR M3L GLN THR ALA 0.556522 0.983871
11 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.556522 0.983871
12 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.556522 0.983871
13 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.555556 0.983871
14 ACE GLN THR ALA ARG KCR SER THR 0.551181 0.825397
15 ALA ARG THR M3L GLN THR ALA ARG LYS 0.538462 0.983871
16 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.538462 0.983871
17 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.521008 0.806452
18 ALA ARG THR LYS GLN THR ALA ARG 0.516667 0.806452
19 ALA ARG THR LYS GLN THR ALA ARG LYS 0.516667 0.806452
20 GLN ARG ALA THR LYS MET NH2 0.516667 0.84127
21 GLN ARG SER THR SEP THR 0.508333 0.75
22 ALA ARG M3L SER THR GLY GLY ALY 0.496183 0.96875
23 GLU ALA GLN THR ARG LEU 0.495868 0.777778
24 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.488189 0.873016
25 ALA ARG THR MLY GLN THR ALA ARG LYS 0.484127 0.951613
26 GLU THR VAL ARG PHE GLN SER ASP 0.47482 0.757576
27 ALA ARG M3L SER 0.468468 0.935484
28 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.467949 0.837838
29 ALA ARG THR ALY GLN THR ALA 0.459016 0.83871
30 THR ALA ARG M3L SER THR 0.45045 0.935484
31 ARG ARG ALA THR LYS MET NH2 0.443548 0.84127
32 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.443548 0.951613
33 ALA ARG THR MLY GLN THR ALA 0.443548 0.951613
34 ALA ARG THR MLY GLN THR ALA ARG TYR 0.442029 0.855072
35 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.4375 0.765625
36 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.4375 0.8
37 ALA THR ARG ASN PHE SER GLY 0.43609 0.731343
38 MET ABA LEU ARG MET THR ALA VAL MET 0.43609 0.8
39 ALA ALA LEU THR ARG ALA 0.433333 0.774194
40 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.433071 0.809524
41 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.428571 0.870968
42 MET CYS LEU ARG MET THR ALA VAL MET 0.426471 0.828125
43 VAL ALA ARG SER 0.422018 0.714286
44 LEU GLU LYS ALA ARG GLY SER THR TYR 0.421053 0.757143
45 ALA ARG THR MLY GLN 0.418033 0.920635
46 MET CYS LEU ARG NLE THR ALA VAL MET 0.414286 0.815385
47 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.411765 0.746032
48 GLN ALA SER TPO PRO ARG NIT 0.411392 0.632184
49 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.41129 0.935484
50 ACE ALA ARG THR LYS GLN 0.408333 0.774194
51 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.40708 0.758065
52 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.406667 0.666667
53 ALA 2MR THR MLY GLN THR ALA ALA 0.404412 0.936508
54 LYS ALA ALA ARG ALY SER ALA PRO ALA 0.401709 0.806452
55 ILE GLN GLN SER ILE GLU ARG ILE 0.4 0.765625
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: 8
This union binding pocket(no: 1) in the query (biounit: 5eq0.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5A89 FMN 0.03485 0.40067 None
2 5A89 ADP 0.03485 0.40067 None
3 5DLY 5D7 0.03223 0.40059 None
4 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.007994 0.42138 5.45455
5 4FG8 ATP 0.008665 0.40665 7.27273
6 5SWI BMA 0.01514 0.40523 7.27273
7 4DJA FAD 0.02888 0.41181 10.9091
8 4DJA DLZ 0.02888 0.41181 10.9091
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