Receptor
PDB id Resolution Class Description Source Keywords
6MIQ 1.75 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF TAF14 YEATS DOMAIN IN COMPLEX WITH HIST SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) TRANSCRIPTION EPIGENETIC HISTONE READER
Ref.: STRUCTURAL INSIGHTS INTO THE PI-PI-PI STACKING MECH DNA-BINDING ACTIVITY OF THE YEATS DOMAIN. NAT COMMUN V. 9 4574 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE GLN THR ALA ARG BTK SER THR C:4;
 Valid;
 Atoms found LESS than expected: % Diff = 0.21;
 submit data
699.831 n/a O=C(N...
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: ACE GLN THR ALA ARG BTK SER THR; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE GLN THR ALA ARG BTK SER THR 1 1
2 ACE GLN THR ALA ARG PRK SER THR 0.733333 0.962963
3 ACE GLN THR ALA ARG KCR SER THR 0.675676 0.909091
4 ALA GLN THR ALA ARG ALY SER THR 0.633929 0.892857
5 ACE ALA ARG THR LYS GLN 0.607843 0.90566
6 ALA ARG THR LYS GLN THR ALA ARG LYS 0.603604 0.907407
7 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.582609 0.894737
8 ACE GLU ALA GLN THR ARG LEU 0.571429 0.890909
9 GLN THR ALA ARG M3L SER 0.547009 0.796875
10 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.542857 0.90566
11 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.541353 0.809524
12 ALA ARG THR LYS GLN THR ALA ARG 0.522936 0.924528
13 ALA ARG THR ALY GLN THR ALA 0.513274 0.909091
14 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.508929 0.85
15 GLU ALA GLN THR ARG LEU 0.5 0.872727
16 ALA ARG THR M3L GLN THR ALA ARG 0.5 0.796875
17 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.495327 0.851852
18 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.488 0.796875
19 ALA ARG THR MLY GLN THR ALA ARG TYR 0.473282 0.75
20 GLN THR ALA ARG M3L SER THR GLY 0.46875 0.796875
21 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.461538 0.809524
22 ACE THR ARG GLU 0.458333 0.867925
23 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.457627 0.809524
24 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.455224 0.796875
25 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.453782 0.836066
26 ALA ARG THR M3L GLN THR ALA ARG LYS 0.452991 0.793651
27 THR ALA ARG MYK SER THR GLY 0.450382 0.946429
28 ALA ARG THR MLY GLN THR ALA ARG LYS 0.45 0.85
29 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.45 0.910714
30 ALA ALA LEU THR ARG ALA 0.447368 0.87037
31 PHQ GLN THR ALA ARG LYS NH2 FOA 0.443662 0.731343
32 SAC ARG GLY THR GLN THR GLU 0.435484 0.875
33 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.435484 0.890909
34 ARG ARG ARG GLU THR GLN VAL 0.434783 0.857143
35 ALA THR PRK ALA ALA ARG LYS SER 0.431034 0.867925
36 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.430894 0.894737
37 THR ARG ARG GLU THR GLN LEU 0.428571 0.875
38 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.425676 0.776119
39 ALA ARG THR MLY GLN 0.423729 0.836066
40 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.419847 0.728814
41 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.418182 0.851852
42 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.418033 0.781818
43 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.416 0.875
44 LYS GLN THR ALA ARG M3L SER THR GLY 0.416 0.796875
45 GLU ALY ARG 0.415929 0.8
46 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.415385 0.6875
47 GLU ARG THR ILE PRO ILE THR ARG GLU 0.413534 0.784615
48 ALA ILE ARG SER 0.409091 0.833333
49 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.406897 0.758065
50 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.405797 0.746269
51 ACE ALA ARG THR GLU VAL TYR NH2 0.40458 0.770492
52 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.403727 0.791045
53 GLN ARG ALA THR LYS MET NH2 0.403101 0.877193
54 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.4 0.775862
55 GLU THR VAL ARG PHE GLN SER ASP 0.4 0.79661
56 ALA ARG 9AT 0.4 0.867925
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE GLN THR ALA ARG BTK 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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