Receptor
PDB id Resolution Class Description Source Keywords
5VNB 2.4 Å NON-ENZYME: OTHER YEATS IN COMPLEX WITH HISTONE H3 HOMO SAPIENS HISTONE READER YEATS DOMAIN TRANSCRIPTION
Ref.: GAS41 RECOGNIZES DIACETYLATED HISTONE H3 THROUGH A BINDING MODE. ACS CHEM. BIOL. V. 13 2739 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 C:201;
A:202;
B:208;
B:207;
B:209;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
EDO B:206;
B:205;
B:204;
B:202;
B:201;
A:201;
B:203;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
ALA THR ALY ALA ALA ARG ALY SER ALA PRO K:21;
 Valid;
 Atoms found LESS than expected: % Diff = 0.013;
 submit data
1070.26 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VNB 2.4 Å NON-ENZYME: OTHER YEATS IN COMPLEX WITH HISTONE H3 HOMO SAPIENS HISTONE READER YEATS DOMAIN TRANSCRIPTION
Ref.: GAS41 RECOGNIZES DIACETYLATED HISTONE H3 THROUGH A BINDING MODE. ACS CHEM. BIOL. V. 13 2739 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5VNB - ALA THR ALY ALA ALA ARG ALY SER ALA PRO n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5VNB - ALA THR ALY ALA ALA ARG ALY SER ALA PRO n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5VNB - ALA THR ALY ALA ALA ARG ALY SER ALA PRO n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA THR ALY ALA ALA ARG ALY SER ALA PRO; Similar ligands found: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 1 1
2 ALA GLN THR ALA ARG ALY SER THR 0.551181 0.8
3 ARG GLU ARG SER PRO THR ARG 0.533333 0.878788
4 ALA ARG MLZ SER ALA PRO ALA THR 0.521739 0.941176
5 ALA ARG THR ALY GLN THR ALA 0.516393 0.784615
6 ACE ALA ALA ARG LBZ SER ALA PRO ALA 0.5 0.910448
7 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.5 0.927536
8 ALA ALA LEU THR ARG ALA 0.491667 0.69697
9 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.480263 0.911765
10 ASP LEU THR ARG PRO 0.476923 0.882353
11 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.47619 0.898551
12 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.474576 0.734375
13 ALA ALA ARG KCR SER ALA PRO ALA 0.462585 0.924242
14 LYS ALA ALA ARG M3L SER ALA 0.461538 0.771429
15 ALA ARG THR M3L GLN THR ALA ARG LYS 0.460317 0.771429
16 THR PRO ARG ARG SER MLZ SER ALA 0.459259 0.955224
17 THR ALA ARG MYK SER THR GLY 0.457143 0.791045
18 ARG ARG ALA SEP ALA PRO LEU PRO 0.455782 0.821918
19 ALA ARG MLZ SER THR GLY GLY ALY 0.453901 0.768116
20 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.453488 0.853333
21 GLN THR ALA ARG M3L SER THR GLY 0.453237 0.774648
22 ACE GLN THR ALA ARG PRK SER THR 0.451852 0.772727
23 SER LEU LEU LYS LYS LEU LEU LEU ALA PRO 0.451613 0.833333
24 ALA PRO ASP THR ARG PRO ALA PRO 0.449275 0.925373
25 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.449275 0.75
26 LYS GLN THR ALA ARG M3L SER THR GLY 0.44697 0.774648
27 ALA ARG M3L SER THR GLY GLY ALY 0.446809 0.777778
28 SER ARG SEP SER PRO 0.446154 0.828571
29 GLY ARG LEU LEU PRO 0.444444 0.791045
30 ALA ARG MLY SER THR GLY GLY ALY 0.443662 0.8
31 ALA ARG THR LYS GLN THR ALA ARG LYS 0.443609 0.753846
32 ALA THR PRK ALA ALA ARG LYS SER 0.44 0.666667
33 ACE GLN THR ALA ARG KCR SER THR 0.438849 0.757576
34 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.430657 0.75
35 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.429448 0.77027
36 ARG ARG ALA THR LYS MET NH2 0.428571 0.735294
37 ALA ARG THR M3L GLN THR ALA ARG 0.425373 0.75
38 ALA THR ARG ASN PHE SER GLY 0.42446 0.735294
39 ACE ALA ARG THR LYS GLN 0.424 0.75
40 GLN THR ALA ARG M3L SER 0.423358 0.774648
41 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.423077 0.760563
42 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.422078 0.760563
43 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.421769 0.75
44 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.420455 0.84
45 ALA MET ALA PRO ARG THR LEU LEU LEU 0.418919 0.885714
46 ALA ARG THR LYS GLN THR ALA ARG 0.417323 0.738462
47 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.417178 0.911765
48 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.416667 0.782609
49 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.416107 0.911765
50 GLU ARG THR ILE PRO ILE THR ARG GLU 0.412587 0.924242
51 LYS PRO VAL LEU ARG THR ALA 0.412162 0.895522
52 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.411043 0.859155
53 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.409091 0.861111
54 PRO SER ILE ASP ARG SER THR LYS PRO 0.408805 0.898551
55 ACE GLU ALA GLN THR ARG LEU 0.407407 0.691176
56 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.40708 0.630769
57 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.40678 0.65625
58 ACE GLN THR ALA ARG BTK SER THR 0.405797 0.746269
59 ACE ARG TYR ALA VAL VAL PRO ASP GLU 0.40411 0.8
60 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.402985 0.735294
61 GLN ARG ALA THR LYS MET NH2 0.402878 0.710145
62 ARG PRO LYS ARG ILE ALA 0.402778 0.835821
63 ACE CSO ARG ALA THR LYS MET LEU 0.4 0.662338
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA THR ALY ALA ALA ARG ALY SER ALA PRO; 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 : 5VNB; Ligand: ALA THR ALY ALA ALA ARG ALY SER ALA PRO; 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: 5vnb.bio4) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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