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 1443 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 1205 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 1039 families.
1 5VNB - ALA THR ALY ALA ALA ARG ALY SER ALA PRO n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA THR ALY ALA ALA ARG ALY SER ALA PRO; Similar ligands found: 67
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 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.506494 0.861111
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 ASP LEU THR ARG PRO 0.476923 0.882353
10 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.47619 0.898551
11 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.474576 0.734375
12 LYS GLN THR ALA ARG M3L SER THR GLY 0.469231 0.774648
13 ALA PRO ASP THR ARG PRO ALA PRO 0.467153 0.925373
14 ALA ALA ARG KCR SER ALA PRO ALA 0.462585 0.924242
15 LYS ALA ALA ARG M3L SER ALA 0.461538 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 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.456954 0.939394
19 ARG ARG ALA SEP ALA PRO LEU PRO 0.455782 0.821918
20 ALA ARG MLZ SER THR GLY GLY ALY 0.453901 0.768116
21 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.453488 0.853333
22 GLN THR ALA ARG M3L SER THR GLY 0.453237 0.774648
23 ACE GLN THR ALA ARG PRK SER THR 0.451852 0.772727
24 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.449275 0.75
25 ALA PRO ASP THR ARG PRO 0.448529 0.925373
26 ALA ARG M3L SER THR GLY GLY ALY 0.446809 0.777778
27 ALA ARG MLY SER THR GLY GLY ALY 0.443662 0.8
28 ALA ARG THR LYS GLN THR ALA ARG LYS 0.443609 0.753846
29 ALA THR PRK ALA ALA ARG LYS SER 0.44 0.666667
30 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.439024 0.735294
31 ACE GLN THR ALA ARG KCR SER THR 0.438849 0.757576
32 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.435714 0.835821
33 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.434426 0.746269
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 0.423077 0.760563
43 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.422222 0.771429
44 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.422078 0.760563
45 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.420455 0.84
46 ALA MET ALA PRO ARG THR LEU LEU LEU 0.418919 0.885714
47 ALA ARG THR LYS GLN THR ALA ARG 0.417323 0.738462
48 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.417178 0.911765
49 ALA ARG THR MLY GLN THR ALA 0.416667 0.782609
50 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.416667 0.734375
51 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.416667 0.782609
52 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.416107 0.911765
53 GLU ARG THR ILE PRO ILE THR ARG GLU 0.412587 0.924242
54 LYS PRO VAL LEU ARG THR ALA 0.412162 0.895522
55 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.412162 0.897059
56 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.411043 0.859155
57 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.410959 0.760563
58 PRO SER ILE ASP ARG SER THR LYS PRO 0.408805 0.898551
59 ALA ARG THR MLY GLN THR ALA ARG TYR 0.408163 0.733333
60 ACE GLU ALA GLN THR ARG LEU 0.407407 0.691176
61 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.40708 0.630769
62 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.40678 0.65625
63 ACE GLN THR ALA ARG BTK SER THR 0.405797 0.746269
64 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.402985 0.735294
65 GLN ARG ALA THR LYS MET NH2 0.402878 0.710145
66 ARG PRO LYS ARG ILE ALA 0.402778 0.835821
67 ACE CSO ARG ALA THR LYS MET LEU 0.4 0.662338
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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