Receptor
PDB id Resolution Class Description Source Keywords
5D7E 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF TAF14 YEATS DOMAIN IN COMPLEX WITH H3K9 SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) ACETYLATION HISTONE YEATS READER NUCLEAR PROTEIN
Ref.: ASSOCIATION OF TAF14 WITH ACETYLATED HISTONE H3 DIR TRANSCRIPTION AND THE DNA DAMAGE RESPONSE. GENES DEV. V. 29 1795 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:202;
A:201;
A:203;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
ALA GLN THR ALA ARG ALY SER THR C:3;
 Valid;
 Atoms found LESS than expected: % Diff = 0.048;
 submit data
859.96 n/a O=C(N...
MES A:204;
 Invalid;
 none;
 submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IOK 2.22 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF TAF14 YEATS DOMAIN IN COMPLEX WITH HIST SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) CROTONYLATION CROTONYLLYSINE EPIGENETICS READER HISTONE H3K9CR TRANSCRIPTION
Ref.: THE TAF14 YEATS DOMAIN IS A READER OF HISTONE CROTO NAT.CHEM.BIOL. V. 12 396 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 5IOK Kd = 9.5 uM ACE GLN THR ALA ARG KCR SER THR n/a n/a
2 6MIN - ACE GLN THR ALA ARG KCR SER THR n/a n/a
3 6MIO - ACE GLN THR ALA ARG PRK SER THR n/a n/a
4 5D7E - ALA GLN THR ALA ARG ALY SER THR n/a n/a
5 6MIQ - ACE GLN THR ALA ARG BTK SER THR n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 5IOK Kd = 9.5 uM ACE GLN THR ALA ARG KCR SER THR n/a n/a
2 6MIN - ACE GLN THR ALA ARG KCR SER THR n/a n/a
3 6MIO - ACE GLN THR ALA ARG PRK SER THR n/a n/a
4 5D7E - ALA GLN THR ALA ARG ALY SER THR n/a n/a
5 6MIQ - ACE GLN THR ALA ARG BTK SER THR n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 5IOK Kd = 9.5 uM ACE GLN THR ALA ARG KCR SER THR n/a n/a
2 6MIN - ACE GLN THR ALA ARG KCR SER THR n/a n/a
3 6MIO - ACE GLN THR ALA ARG PRK SER THR n/a n/a
4 5D7E - ALA GLN THR ALA ARG ALY SER THR n/a n/a
5 6MIQ - ACE GLN THR ALA ARG BTK SER THR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA GLN THR ALA ARG ALY SER THR; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA GLN THR ALA ARG ALY SER THR 1 1
2 ACE GLN THR ALA ARG PRK SER THR 0.712963 0.927273
3 ACE GLN THR ALA ARG KCR SER THR 0.6875 0.944444
4 ACE GLN THR ALA ARG BTK SER THR 0.633929 0.892857
5 ALA ARG THR ALY GLN THR ALA 0.626168 0.981132
6 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.576577 0.83871
7 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.566372 0.910714
8 ALA ARG THR MLY GLN THR ALA ARG LYS 0.566372 0.85
9 ALA ARG THR LYS GLN THR ALA ARG LYS 0.560345 0.943396
10 ACE GLU ALA GLN THR ARG LEU 0.556522 0.857143
11 GLN THR ALA ARG M3L SER THR GLY 0.552846 0.854839
12 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.551181 0.8
13 GLN THR ALA ARG M3L SER 0.533333 0.854839
14 ALA ARG THR M3L GLN THR ALA ARG LYS 0.530973 0.822581
15 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.528926 0.928571
16 ALA ARG THR M3L GLN THR ALA ARG 0.525424 0.825397
17 LYS GLN THR ALA ARG M3L SER THR GLY 0.525424 0.854839
18 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.524194 0.825397
19 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.513043 0.83871
20 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.509259 0.886792
21 THR ALA ARG MYK SER THR GLY 0.507812 0.946429
22 ACE ALA ARG THR LYS GLN 0.504505 0.90566
23 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.504274 0.866667
24 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.5 0.825397
25 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.496403 0.83871
26 ALA ARG THR MLY GLN THR ALA ARG TYR 0.496183 0.776119
27 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.48 0.791045
28 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.475862 0.75
29 GLU ALA GLN THR ARG LEU 0.47541 0.839286
30 ALA ALA LEU THR ARG ALA 0.473684 0.836364
31 SAC ARG GLY THR GLN THR GLU 0.471545 0.909091
32 LYS ALA ALA ARG M3L SER ALA 0.467213 0.822581
33 ALA ARG M3L SER THR GLY GLY ALY 0.462121 0.828125
34 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.459677 0.824561
35 ALA ARG THR LYS GLN THR ALA ARG 0.456897 0.924528
36 PHQ GLN THR ALA ARG LYS NH2 FOA 0.454545 0.784615
37 ARG ARG ARG GLU THR GLN VAL 0.448276 0.890909
38 ALA ARG MLY SER THR GLY GLY ALY 0.447761 0.854839
39 ALA ARG MLZ SER THR GLY GLY ALY 0.447761 0.913793
40 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.447368 0.87037
41 ALA ARG THR MLY GLN 0.436975 0.836066
42 ALA LYS ALA SER GLN ALA ALA 0.433628 0.792453
43 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.433333 0.85
44 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.430894 0.781818
45 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.429825 0.892857
46 THR ARG ARG GLU THR GLN LEU 0.429752 0.875
47 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.428571 0.875
48 ALA 2MR THR MLY GLN THR ALA ALA 0.427481 0.852459
49 LYS LYS ARG LEU SER VAL GLU 0.425 0.872727
50 ACE ALA ALA ARG LBZ SER ALA PRO ALA 0.424658 0.720588
51 ILE GLN GLN SER ILE GLU ARG ILE 0.424 0.857143
52 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.42236 0.791045
53 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.420635 0.830508
54 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.418605 0.779661
55 GLN ARG SER THR SEP THR 0.417323 0.803279
56 VAL ALA ARG SER 0.416667 0.8
57 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.416149 0.791045
58 GLN ARG ALA THR LYS MET NH2 0.415385 0.877193
59 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.412162 0.765625
60 THR ALA ARG M3L SER THR GLY GLY LYS ALA 0.409836 0.741935
61 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.409091 0.768116
62 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.40708 0.886792
63 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.406015 0.741935
64 ACE ALA ARG THR GLU VAL TYR NH2 0.406015 0.770492
65 ALA GLN PHE SER ALA SER ALA SER ARG 0.403101 0.842105
66 GLY ASN CYS PHE SER LYS ARG ARG ALA ALA 0.402878 0.813559
67 ACE CSO ARG ALA THR LYS MET LEU 0.40146 0.8
68 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.4 0.746269
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA GLN THR ALA ARG ALY SER THR; 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 : 5IOK; Ligand: ACE GLN THR ALA ARG KCR SER THR; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5iok.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 5YYF PHQ GLN THR ALA ARG LYS NH2 FOA 24.1135
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