Receptor
PDB id Resolution Class Description Source Keywords
4MZH 2.2 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 A:301;
 Invalid;
 none;
 submit data
24.305 Mg [Mg+2...
ALA ARG THR M3L GLN THR ALA 2MR LYS B:1;
 Valid;
 none;
 submit data
803.984 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 2MR LYS; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ARG THR M3L GLN THR ALA 2MR LYS 1 1
2 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.852273 1
3 ALA ARG THR ALY GLN THR ALA 0.820225 0.852459
4 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.802198 0.967213
5 ALA ARG THR M3L GLN THR ALA ARG 0.731959 0.983871
6 ALA ARG THR M3L GLN THR ALA ARG LYS 0.694737 0.983607
7 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.685714 0.983871
8 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.683673 0.885246
9 ALA ARG THR MLY GLN THR ALA ARG LYS 0.683673 0.95082
10 ARG ARG ARG GLU THR GLN VAL 0.642105 0.806452
11 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.641304 0.770492
12 ALA ARG THR LYS GLN THR ALA ARG LYS 0.640777 0.819672
13 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.631579 0.983871
14 ALA ARG THR LYS GLN THR ALA ARG 0.618557 0.803279
15 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.616822 0.901639
16 ALA ARG M3L SER 0.615385 0.919355
17 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.606557 1
18 ALA ARG THR MLY GLN 0.606061 0.935484
19 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.6 0.95082
20 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.59375 0.758065
21 GLN THR ALA ARG M3L SER 0.577982 0.983871
22 ALA ALA LEU THR ARG ALA 0.575758 0.786885
23 THR ARG ARG GLU THR GLN LEU 0.563107 0.822581
24 ALA ARG 9AT 0.559524 0.754098
25 GLN THR ALA ARG M3L SER THR GLY 0.556522 0.983871
26 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.541284 0.822581
27 LYS ALA ALA ARG M3L SER ALA 0.518182 0.951613
28 LYS GLN THR ALA ARG M3L SER THR GLY 0.513514 0.983871
29 ALA GLN THR ALA ARG ALY SER THR 0.513043 0.83871
30 ALA ARG M3L SER THR GLY GLY ALY 0.508333 0.953125
31 GLU ALA GLN THR ARG LEU 0.5 0.790323
32 ACE GLN THR ALA ARG PRK SER THR 0.491379 0.78125
33 ALA 2MR THR MLY GLN THR ALA ALA 0.483051 0.951613
34 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.477876 0.8125
35 ACE GLU ALA GLN THR ARG LEU 0.477876 0.806452
36 ACE GLN THR ALA ARG KCR SER THR 0.475 0.793651
37 ALA ARG THR GLU LEU TYR ARG SER LEU 0.468254 0.73913
38 ACE GLN THR ALA ARG BTK SER THR 0.461538 0.809524
39 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.460784 0.704918
40 ALA ARG THR MLY GLN THR ALA ARG TYR 0.460317 0.867647
41 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.459184 0.688525
42 ALA THR ARG ASN PHE SER GLY 0.458333 0.716418
43 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.456897 0.777778
44 SAC ARG GLY THR GLN THR GLU 0.456897 0.765625
45 ALA LYS ALA SER GLN ALA ALA 0.456311 0.66129
46 GLU THR VAL ARG PHE GLN SER ASP 0.449612 0.727273
47 ACE ALA ARG THR LYS GLN 0.448598 0.786885
48 ALA ILE ARG SER 0.445545 0.698413
49 THR ILE MET MET GLN ARG GLY 0.443478 0.8
50 ALA MET ARG VAL 0.44 0.725806
51 ACE ARG LYS VAL ARG MET 5XU 0.44 0.725806
52 THR ALA ARG M3L SER THR 0.435644 0.919355
53 GLN ARG ALA THR LYS MET NH2 0.433333 0.854839
54 LYS GLN THR SER VAL 0.43299 0.650794
55 ILE GLN GLN SER ILE GLU ARG ILE 0.431034 0.75
56 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.427536 0.680556
57 ALA ARG LYS SEP THR GLY GLY LYS 0.425197 0.764706
58 ARG GLU ARG SER PRO THR ARG 0.424779 0.680556
59 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.424528 0.83871
60 GLN ARG SER THR SEP THR 0.423729 0.735294
61 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.423077 0.760563
62 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.416667 0.66129
63 ALA ARG LYS ILE ASP ASN LEU ASP 0.416 0.753846
64 ARG ARG ALA THR LYS MET NH2 0.415254 0.854839
65 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.413793 0.709677
66 ALA ARG TPO LYS 0.412844 0.731343
67 ARG ILE ALA ALA ALA 0.410526 0.645161
68 ASP PHE M3L THR ASP 0.410256 0.80303
69 GLU ARG THR ILE PRO ILE THR ARG GLU 0.409449 0.746479
70 ASN ARG LEU LEU LEU THR GLY 0.409091 0.793651
71 ALA ARG M3L SER CYS GLY GLY LYS 08P 0.405797 0.869565
72 ARG ARG ARG VAL ARG 00S 0.405405 0.651515
73 LYS ARG ARG LYS SEP VAL 0.405405 0.720588
74 2NC 0.404959 0.809524
75 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.40411 0.644737
76 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.40411 0.68
77 THR ALA ARG M3L SER THR GLY GLY LYS ALA 0.403509 0.870968
78 ALA ARG LYS LEU ASP 0.401869 0.758065
79 ASP ALA GLU PHE ARG HIS ASP 0.401639 0.661538
80 ARG LYS LYS ARG TYR THR VAL VAL GLY ASN 0.40146 0.73913
81 ALA ARG MLY SER THR GLY GLY ALY 0.4 0.921875
82 ALA ARG MLZ SER THR GLY GLY ALY 0.4 0.859375
83 ACE ALA ARG THR GLU VAL TYR NH2 0.4 0.705882
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ARG THR M3L GLN THR ALA 2MR 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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