Receptor
PDB id Resolution Class Description Source Keywords
4X3K 1.45 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CHROMOBOX HOMOLOG 7 (CBX7) CHROMODOMAIN H3K27ME3 PEPTIDE MUS MUSCULUS CBX7 CHROMODOMAIN H3K27ME3
Ref.: SMALL-MOLECULE MODULATORS OF METHYL-LYSINE BINDING CBX7 CHROMODOMAIN. CHEM.BIOL. V. 22 161 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI B:101;
A:101;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
LYS ALA ALA ARG M3L SER ALA D:1;
C:1;
Valid;
Valid;
Atoms found MORE than expected: % Diff = 1.13;
Atoms found LESS than expected: % Diff = 0.019;
submit data
760.983 n/a O=C(N...
K B:102;
Part of Protein;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4X3S 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CHROMOBOX HOMOLOGY 7 (CBX7) WITH SETDB1 PEPTIDE MUS MUSCULUS CBX7 CHROMODOMAIN TRANSCRIPTION
Ref.: SMALL-MOLECULE MODULATORS OF METHYL-LYSINE BINDING CBX7 CHROMODOMAIN. CHEM.BIOL. V. 22 161 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4X3T Kd = 28.9 uM 45E C22 H26 N2 O5 Cc1cccc(c1....
2 4X3U ic50 = 8.1 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
3 4X3S Kd = 1.3 uM ARG GLY PHE ALA LEU M3L SER THR HIS GLY n/a n/a
4 4X3K - LYS ALA ALA ARG M3L SER ALA 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: LYS ALA ALA ARG M3L SER ALA; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS ALA ALA ARG M3L SER ALA 1 1
2 GLN THR ALA ARG M3L SER THR GLY 0.559322 0.967742
3 GLN THR ALA ARG M3L SER 0.552632 0.967742
4 ALA ARG M3L SER 0.55102 0.966667
5 LYS GLN THR ALA ARG M3L SER THR GLY 0.544643 0.967742
6 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.542373 0.936508
7 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.518182 0.951613
8 ALA ARG THR M3L GLN THR ALA ARG LYS 0.509091 0.967213
9 ALA LYS ALA SER GLN ALA ALA 0.504854 0.672131
10 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.5 0.951613
11 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.5 0.883333
12 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.490196 0.783333
13 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.485714 0.754098
14 ASP ALA GLU PHE ARG HIS ASP 0.478992 0.646154
15 ALA ALA LEU THR ARG ALA 0.477064 0.770492
16 ALA ARG M3L SER CYS GLY GLY LYS 08P 0.474074 0.882353
17 GLY ASN CYS PHE SER LYS ARG ARG ALA ALA 0.46875 0.701493
18 ALA GLN THR ALA ARG ALY SER THR 0.467213 0.822581
19 ALA ARG THR M3L GLN THR ALA ARG 0.466102 0.936508
20 LYS LYS ARG LEU SER VAL GLU 0.464286 0.833333
21 LYS ARG LYS 0.463918 0.672131
22 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.461538 0.771429
23 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.46087 0.951613
24 THR ALA ARG M3L SER THR GLY GLY LYS ALA 0.460177 0.854839
25 VAL ALA ARG SER 0.46 0.737705
26 ARG ARG ALA ALA 0.459184 0.688525
27 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.458015 0.936508
28 ALA ARG M3L SER THR GLY GLY ALY 0.453125 0.9375
29 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.45283 0.716667
30 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.452174 0.707692
31 ALA ARG THR LYS GLN THR ALA ARG LYS 0.45 0.774194
32 THR PRO ARG ARG SER MLZ SER ALA 0.443548 0.814286
33 THR ALA ARG M3L SER THR 0.442308 0.966667
34 ARG ASP ARG ALA ALA LYS LEU 0.440367 0.737705
35 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.44 0.733333
36 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.438776 0.672131
37 LYS ALA SER VAL GLY 0.436893 0.677419
38 ARG ARG ALA THR LYS MET NH2 0.433333 0.83871
39 ALA LEU SER ARG 0.433333 0.6
40 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.432203 0.693548
41 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.431373 0.810811
42 THR ALA ARG MYK SER THR GLY 0.430769 0.8125
43 ACE ALA ARG THR LYS GLN 0.428571 0.770492
44 ALA ARG THR ALY GLN THR ALA 0.42735 0.806452
45 ALA ALA SER ALA SER ALA 0.423913 0.616667
46 ARG ASP ALA ALA 0.42 0.66129
47 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.419048 0.704918
48 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.416 0.671429
49 5JP PRO LYS ARG ILE ALA 0.410853 0.732394
50 SER LYS SER MLZ ASP ARG LYS TYR THR LEU 0.410714 0.758065
51 ALA ARG LYS LEU ASP 0.409091 0.741935
52 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.408451 0.633803
53 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.408333 0.919355
54 ARG ALA ARG 0.408163 0.65
55 ACE ARG LYS VAL ARG MET 5XU 0.40566 0.737705
56 GLN ARG ALA THR LYS MET NH2 0.404762 0.809524
57 ARG SER MLZ SER ASP GLY 0.403361 0.84127
58 VAL ALA PHE ARG SER 0.403361 0.714286
59 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.403101 0.671429
60 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.403101 0.637681
61 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.401869 0.683333
62 ACE GLN THR ALA ARG PRK SER THR 0.401575 0.765625
63 SER PRO LYS ARG ILE ALA 0.401575 0.704225
64 ARG GLU ALA ALA 0.4 0.66129
Similar Ligands (3D)
Ligand no: 1; Ligand: LYS ALA ALA ARG M3L SER ALA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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