Receptor
PDB id Resolution Class Description Source Keywords
4H75 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN SPINDLIN1 IN COMPLEX WITH A HISTO H3K4(ME3) PEPTIDE HOMO SAPIENS TUDOR DOMAIN H3K4ME3 BINDING METHYLATION GENE REGULATION
Ref.: DISTINCT MODE OF METHYLATED LYSINE-4 OF HISTONE H3 RECOGNITION BY TANDEM TUDOR-LIKE DOMAINS OF SPINDLI PROC.NATL.ACAD.SCI.USA V. 109 17954 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ARG THR M3L GLN THR ALA ARG B:1;
 Valid;
 none;
 submit data
976.172 n/a O=C([...
GOL A:301;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
NHE A:304;
 Invalid;
 none;
 submit data
207.29 C8 H17 N O3 S C1CCC...
SO4 A:302;
A:303;
B:101;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4H75 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN SPINDLIN1 IN COMPLEX WITH A HISTO H3K4(ME3) PEPTIDE HOMO SAPIENS TUDOR DOMAIN H3K4ME3 BINDING METHYLATION GENE REGULATION
Ref.: DISTINCT MODE OF METHYLATED LYSINE-4 OF HISTONE H3 RECOGNITION BY TANDEM TUDOR-LIKE DOMAINS OF SPINDLI PROC.NATL.ACAD.SCI.USA V. 109 17954 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4H75 - ALA ARG THR M3L GLN THR ALA ARG n/a n/a
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 ARG; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ARG THR M3L GLN THR ALA ARG 1 1
2 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.811881 1
3 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.745455 1
4 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.731959 0.983871
5 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.72449 0.983871
6 ALA ARG THR M3L GLN THR ALA ARG LYS 0.67 0.967742
7 ALA ARG THR LYS GLN THR ALA ARG LYS 0.666667 0.806452
8 ARG ARG ARG GLU THR GLN VAL 0.653061 0.822581
9 ALA ARG THR MLY GLN 0.65 0.951613
10 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.642276 0.983871
11 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.642202 0.887097
12 GLN THR ALA ARG M3L SER 0.618182 0.968254
13 GLU ALA GLN THR ARG LEU 0.611111 0.806452
14 ALA ARG THR ALY GLN THR ALA 0.6 0.83871
15 GLN THR ALA ARG M3L SER THR GLY 0.594828 0.968254
16 THR ARG ARG GLU THR GLN LEU 0.590476 0.83871
17 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.588785 0.951613
18 ACE GLU ALA GLN THR ARG LEU 0.587156 0.822581
19 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.583333 0.870968
20 ALA ARG THR MLY GLN THR ALA ARG LYS 0.583333 0.935484
21 ALA 2MR THR MLY GLN THR ALA ALA 0.573913 0.967742
22 ALA ARG THR MLY GLN THR ALA ARG TYR 0.570248 0.882353
23 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.567568 0.83871
24 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.5625 0.793651
25 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.554455 0.758065
26 ACE GLN THR ALA ARG PRK SER THR 0.543103 0.769231
27 ALA ARG THR LYS GLN THR ALA ARG 0.537736 0.790323
28 ALA GLN PHE SER ALA SER ALA SER ARG 0.535088 0.727273
29 ALA ARG M3L SER THR GLY GLY ALY 0.532787 0.96875
30 ALA ARG M3L SER 0.53 0.904762
31 LYS GLN THR ALA ARG M3L SER THR GLY 0.526316 0.968254
32 ALA GLN THR ALA ARG ALY SER THR 0.525424 0.825397
33 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.522936 0.935484
34 ALA ARG 9AT 0.522222 0.741935
35 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.514286 0.746032
36 ALA ALA LEU THR ARG ALA 0.514019 0.774194
37 ACE GLN THR ALA ARG KCR SER THR 0.512397 0.78125
38 ACE GLN THR ALA ARG BTK SER THR 0.5 0.796875
39 SAC ARG GLY THR GLN THR GLU 0.495726 0.78125
40 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.494737 0.677419
41 ALA ARG THR GLU LEU TYR ARG SER LEU 0.492188 0.753623
42 GLN ARG ALA THR LYS MET NH2 0.483333 0.84127
43 ALA ARG TPO LYS 0.481481 0.746269
44 MET ABA LEU ARG MET THR ALA VAL MET 0.48 0.828125
45 VAL ALA ARG SER 0.47 0.714286
46 MET CYS LEU ARG MET THR ALA VAL MET 0.46875 0.857143
47 LYS ALA ALA ARG M3L SER ALA 0.466102 0.936508
48 ARG ARG ALA THR LYS MET NH2 0.466102 0.84127
49 PHQ GLN THR ALA ARG LYS NH2 FOA 0.463768 0.689189
50 MET CYS LEU ARG NLE THR ALA VAL MET 0.458015 0.84375
51 ILE GLN GLN SER ILE GLU ARG ILE 0.457627 0.765625
52 LYS GLN THR SER VAL 0.45 0.666667
53 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.45 0.694444
54 SER ARG TYR TRP ALA ILE ARG THR ARG 0.44898 0.641026
55 ACE ALA ARG THR GLU VAL TYR NH2 0.448 0.720588
56 THR ILE MET MET GLN ARG GLY 0.445378 0.815385
57 ALA ARG LYS LEU ASP 0.444444 0.774194
58 ACE CSO ARG ALA THR LYS MET LEU 0.44186 0.826087
59 GLN ARG SER THR SEP THR 0.438017 0.75
60 ACE ALA ARG THR LYS GLN 0.4375 0.774194
61 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.435374 0.693333
62 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.434483 0.802817
63 MET ALA ARG 0.431373 0.730159
64 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.429688 0.761905
65 ALA ARG MLZ SER ALA PRO ALA THR 0.42963 0.805556
66 ARG ARG ALA ALA 0.425743 0.693548
67 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.425676 0.657895
68 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.425373 0.75
69 ASN ARG LEU LEU LEU THR GLY 0.424779 0.809524
70 ALA ARG MLZ SER THR GLY GLY ALY 0.424242 0.875
71 ALA ARG MLY SER THR GLY GLY ALY 0.424242 0.9375
72 ALA PHE ARG ILE PRO LEU THR ARG 0.423611 0.743243
73 LEU GLU LYS ALA ARG GLY SER THR TYR 0.421769 0.757143
74 LYS ARG ARG LYS SEP VAL 0.421053 0.735294
75 GLU THR VAL ARG PHE GLN SER ASP 0.419118 0.742424
76 ALA MET ALA PRO ARG THR LEU LEU LEU 0.419118 0.805556
77 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.418033 0.8
78 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.417266 0.68
79 ALA SER ASN GLU ASN ALA GLU THR MET 0.416667 0.69697
80 SER GLU ILE GLU PHE ALA ARG LEU 0.414815 0.731343
81 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.412698 0.724638
82 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.412214 0.686567
83 LYS PRO VAL LEU ARG THR ALA 0.411765 0.760563
84 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.410072 0.681159
85 THR ALA ARG M3L SER THR GLY GLY LYS ALA 0.40678 0.857143
86 ALA LYS ALA SER GLN ALA ALA 0.405405 0.650794
87 ARG GLU ASP GLN GLU THR ALA VAL 0.405172 0.66129
88 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.404959 0.725806
89 ARG GLU ARG SER PRO THR ARG 0.403361 0.694444
90 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.403226 0.746032
91 LYS ARG LYS 0.401961 0.677419
92 SER ASP TYR GLN ARG LEU 0.401639 0.705882
93 ASN ARG LEU MET LEU THR GLY 0.401639 0.84375
94 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.401274 0.813333
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ARG THR M3L GLN THR ALA ARG; 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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