Receptor
PDB id Resolution Class Description Source Keywords
4mzf 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN SPINDLIN1 BOUND TO HISTONE H3(K4M PEPTIDE HOMO SAPIENS WNT SIGNAL HISTONE H3 NUCLEAR GENE REGULATION
Ref.: MOLECULAR BASIS UNDERLYING HISTONE H3 LYSINE-ARGINI METHYLATION PATTERN READOUT BY SPIN/SSTY REPEATS OF SPINDLIN1 GENES DEV. V. 28 622 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:303;
 Invalid;
 none;
 submit data
24.305 Mg [Mg+2...
CL B:301;
B:302;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
ALA ARG THR M3L GLN THR ALA DA2 LYS A:1;
 Valid;
 none;
 submit data
1117.41 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6QPL 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF SPINDLIN1 IN COMPLEX WITH THE INHIBITOR HOMO SAPIENS EPIGENETICS TUDOR DOMAIN METHYL-LYSINE METHYL-ARGININE C
Ref.: DISCOVERY OF A POTENT AND SELECTIVE FRAGMENT-LIKE I OF METHYLLYSINE READER PROTEIN SPINDLIN 1 (SPIN1). J.MED.CHEM. V. 62 8996 2019
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5JSJ Kd = 4 uM 6PD C41 H60 N6 O3 c1cc(ccc1N....
2 4MZF - ALA ARG THR M3L GLN THR ALA DA2 LYS n/a n/a
3 6QPL ic50 = 77 nM JC5 C20 H27 N3 O2 COc1c(cc(c....
4 4MZH - ALA ARG THR M3L GLN THR ALA 2MR LYS n/a n/a
5 5JSG Kd = 14.2 uM 6P9 C36 H51 N5 O2 c1ccc(cc1)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5JSJ Kd = 4 uM 6PD C41 H60 N6 O3 c1cc(ccc1N....
2 4MZF - ALA ARG THR M3L GLN THR ALA DA2 LYS n/a n/a
3 6QPL ic50 = 77 nM JC5 C20 H27 N3 O2 COc1c(cc(c....
4 4MZH - ALA ARG THR M3L GLN THR ALA 2MR LYS n/a n/a
5 5JSG Kd = 14.2 uM 6P9 C36 H51 N5 O2 c1ccc(cc1)....
6 4H75 - ALA ARG THR M3L GLN THR ALA ARG n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5JSJ Kd = 4 uM 6PD C41 H60 N6 O3 c1cc(ccc1N....
2 4MZF - ALA ARG THR M3L GLN THR ALA DA2 LYS n/a n/a
3 6QPL ic50 = 77 nM JC5 C20 H27 N3 O2 COc1c(cc(c....
4 4MZH - ALA ARG THR M3L GLN THR ALA 2MR LYS n/a n/a
5 5JSG Kd = 14.2 uM 6P9 C36 H51 N5 O2 c1ccc(cc1)....
6 4H75 - ALA ARG THR M3L GLN THR ALA ARG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA ARG THR M3L GLN THR ALA DA2 LYS; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ARG THR M3L GLN THR ALA DA2 LYS 1 1
2 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.803279 0.983871
3 ALA ARG THR LYS GLN THR ALA ARG LYS 0.705882 0.819672
4 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.701613 0.983871
5 ALA ARG THR M3L GLN THR ALA ARG 0.642276 0.983871
6 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.617188 0.901639
7 GLN THR ALA ARG M3L SER 0.609375 0.983871
8 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.606557 1
9 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.601626 1
10 ALA ARG THR LYS GLN THR ALA ARG 0.591667 0.803279
11 ALA ARG THR M3L GLN THR ALA ARG LYS 0.56 0.983607
12 GLN THR ALA ARG M3L SER THR GLY 0.543478 0.983871
13 ACE GLN THR ALA ARG BTK SER THR 0.541353 0.809524
14 ACE ALA ARG THR LYS GLN 0.536585 0.786885
15 ACE GLN THR ALA ARG PRK SER THR 0.522059 0.78125
16 ALA ARG THR ALY GLN THR ALA 0.51938 0.852459
17 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.515625 0.95082
18 ALA ARG M3L SER 0.508333 0.919355
19 ACE GLN THR ALA ARG KCR SER THR 0.507143 0.793651
20 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.5 0.967213
21 LYS ALA ALA ARG M3L SER ALA 0.5 0.951613
22 ALA GLN THR ALA ARG ALY SER THR 0.496403 0.83871
23 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.496241 0.885246
24 ALA ARG THR MLY GLN THR ALA ARG LYS 0.496241 0.95082
25 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.496 0.758065
26 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.48 0.770492
27 GLU ALA GLN THR ARG LEU 0.474453 0.790323
28 LYS GLN THR ALA ARG M3L SER THR GLY 0.474453 0.983871
29 ARG ARG ARG GLU THR GLN VAL 0.472868 0.806452
30 ALA 2MR THR MLY GLN THR ALA ALA 0.471831 0.951613
31 ALA THR PRK ALA ALA ARG LYS SER 0.458015 0.698413
32 ALA ARG M3L SER CYS GLY GLY LYS 08P 0.452229 0.869565
33 ALA ARG THR MLY GLN 0.451128 0.935484
34 ACE GLU ALA GLN THR ARG LEU 0.446043 0.806452
35 ALA ARG THR MLY GLN THR ALA ARG TYR 0.443709 0.867647
36 ALA ARG LYS SEP THR GLY GLY LYS 0.442953 0.764706
37 GLN ARG ALA THR LYS MET NH2 0.440559 0.854839
38 ALA ALA LEU THR ARG ALA 0.439394 0.786885
39 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.436508 0.741935
40 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.434783 0.680556
41 THR ARG ARG GLU THR GLN LEU 0.433824 0.822581
42 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.432 0.672131
43 ALA LYS ALA SER GLN ALA ALA 0.426357 0.66129
44 ALA ARG M3L SER THR GLY GLY ALY 0.423841 0.953125
45 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.422535 0.822581
46 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.422078 0.760563
47 GLU THR VAL ARG PHE GLN SER ASP 0.416667 0.727273
48 ARG ARG ALA THR LYS MET NH2 0.415493 0.854839
49 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.409091 0.824324
50 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.406667 0.746032
51 ALA ARG LYS LYS GLN THR 66N 6L5 0.405405 0.623529
52 ALA ARG THR GLU LEU TYR ARG SER LEU 0.403846 0.73913
53 LEU GLU LYS ALA ARG GLY SER THR TYR 0.402367 0.742857
54 ASN LEU LEU GLN LYS LYS 0.401515 0.66129
55 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.4 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ARG THR M3L GLN THR ALA DA2 LYS; 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 : 6QPL; Ligand: JC5; 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: 6qpl.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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