Receptor
PDB id Resolution Class Description Source Keywords
6ASZ 1.52 Å NON-ENZYME: OTHER CHROMODOMAIN HP1 WITH Y24F MUTATION BOUND TO HISTONE H3 PEPT CONTAINING TRIMETHYL LYSINE DROSOPHILA MELANOGASTER HISTONE READER TRANSCRIPTION
Ref.: INVESTIGATION OF TRIMETHYLLYSINE BINDING BY THE HP1 CHROMODOMAIN VIA UNNATURAL AMINO ACID MUTAGENESIS. J. AM. CHEM. SOC. V. 139 17253 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLN THR ALA ARG M3L SER P:5;
 Valid;
 Atoms found LESS than expected: % Diff = 0.02;
 Kd = 19 uM
718.878 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6ASZ 1.52 Å NON-ENZYME: OTHER CHROMODOMAIN HP1 WITH Y24F MUTATION BOUND TO HISTONE H3 PEPT CONTAINING TRIMETHYL LYSINE DROSOPHILA MELANOGASTER HISTONE READER TRANSCRIPTION
Ref.: INVESTIGATION OF TRIMETHYLLYSINE BINDING BY THE HP1 CHROMODOMAIN VIA UNNATURAL AMINO ACID MUTAGENESIS. J. AM. CHEM. SOC. V. 139 17253 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6ASZ Kd = 19 uM GLN THR ALA ARG M3L SER n/a n/a
2 6AT0 Kd = 91.7 uM GLN THR ALA ARG M3L SER n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6ASZ Kd = 19 uM GLN THR ALA ARG M3L SER n/a n/a
2 6AT0 Kd = 91.7 uM GLN THR ALA ARG M3L SER 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; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 GLN THR ALA ARG M3L SER 1 1
2 GLN THR ALA ARG M3L SER THR GLY 0.766355 1
3 ACE GLN THR ALA ARG PRK SER THR 0.663636 0.796875
4 ALA ARG M3L SER 0.652632 0.935484
5 ACE GLN THR ALA ARG KCR SER THR 0.626087 0.809524
6 ALA ARG THR M3L GLN THR ALA ARG 0.618182 0.968254
7 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.609375 0.983871
8 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.598291 0.968254
9 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.580645 0.968254
10 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.577982 0.983871
11 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.572727 0.983871
12 ALA ARG THR LYS GLN THR ALA ARG LYS 0.570175 0.806452
13 ALA ARG THR M3L GLN THR ALA ARG LYS 0.568807 0.967742
14 GLU THR VAL ARG PHE GLN SER ASP 0.563492 0.742424
15 LYS GLN THR ALA ARG M3L SER THR GLY 0.561404 1
16 LYS ALA ALA ARG M3L SER ALA 0.552632 0.967742
17 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.550847 0.887097
18 ACE GLN THR ALA ARG BTK SER THR 0.547009 0.796875
19 THR ALA ARG M3L SER THR 0.534653 0.935484
20 GLU ALA GLN THR ARG LEU 0.534483 0.777778
21 ALA GLN THR ALA ARG ALY SER THR 0.533333 0.854839
22 GLN ARG ALA THR LYS MET NH2 0.516667 0.84127
23 ALA ILE ARG SER 0.514563 0.714286
24 ALA ARG THR LYS GLN THR ALA ARG 0.504505 0.790323
25 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.495413 0.746032
26 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.491228 0.935484
27 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.490741 0.758065
28 ACE ALA ARG THR LYS GLN 0.486486 0.774194
29 VAL ALA PHE ARG SER 0.482759 0.692308
30 GLN ARG SER THR SEP THR 0.471074 0.75
31 ALA ARG THR ALY GLN THR ALA 0.470085 0.83871
32 ALA ALA LEU THR ARG ALA 0.469027 0.774194
33 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.464052 0.837838
34 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.462185 0.951613
35 ALA ARG THR MLY GLN THR ALA ARG LYS 0.458333 0.935484
36 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.458333 0.870968
37 THR ALA ARG MYK SER THR GLY 0.458015 0.84375
38 THR ALA ARG M3L SER THR GLY GLY LYS ALA 0.452991 0.887097
39 ACE GLU ALA GLN THR ARG LEU 0.45082 0.793651
40 ALA ARG THR MLY GLN THR ALA ARG TYR 0.447761 0.855072
41 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.447552 0.694444
42 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.447154 0.809524
43 ALA ARG M3L SER THR GLY GLY ALY 0.44697 0.96875
44 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.443548 0.765625
45 ARG ARG ALA THR LYS MET NH2 0.439024 0.84127
46 VAL ALA ARG SER 0.438095 0.714286
47 THR ARG ARG GLU THR GLN LEU 0.436975 0.809524
48 ALA ARG THR MLY GLN 0.432203 0.920635
49 ARG ARG ARG GLU THR GLN VAL 0.431034 0.793651
50 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.430769 0.7
51 ARG ILE PHE SER 0.425 0.681818
52 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.423841 0.684932
53 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.423358 0.774648
54 MET ABA LEU ARG MET THR ALA VAL MET 0.421053 0.8
55 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.416667 0.734375
56 ASN ARG LEU ILE LEU THR GLY 0.415254 0.703125
57 MET CYS LEU ARG MET THR ALA VAL MET 0.411765 0.828125
58 ALA ARG 9AT 0.41 0.741935
59 ARG ARG ALA ALA 0.409524 0.666667
60 MET CYS LEU ARG NLE THR ALA VAL MET 0.402878 0.815385
61 ARG ALA ARG 0.401961 0.629032
62 ALA 2MR THR MLY GLN THR ALA ALA 0.401515 0.936508
63 PHQ GLN THR ALA ARG LYS NH2 FOA 0.401361 0.689189
64 LEU GLU LYS ALA ARG GLY SER THR TYR 0.401316 0.757143
65 GLU ALY ARG 0.4 0.714286
66 ASP PHE M3L THR ASP 0.4 0.791045
67 GLU ARG THR ILE PRO ILE THR ARG GLU 0.4 0.736111
Similar Ligands (3D)
Ligand no: 1; Ligand: GLN THR ALA ARG M3L SER; 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 : 6ASZ; Ligand: GLN THR ALA ARG M3L SER; 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: 6asz.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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