Receptor
PDB id Resolution Class Description Source Keywords
6mio 1.85 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 PRK SER THR B:4;
 Valid;
 Atoms found LESS than expected: % Diff = 0.115;
 submit data
772.882 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 PRK SER THR; Similar ligands found: 65
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE GLN THR ALA ARG PRK SER THR 1 1
2 ACE GLN THR ALA ARG KCR SER THR 0.825243 0.944444
3 ACE GLN THR ALA ARG BTK SER THR 0.733333 0.962963
4 ALA GLN THR ALA ARG ALY SER THR 0.712963 0.927273
5 GLN THR ALA ARG M3L SER 0.663636 0.796875
6 ALA ARG THR LYS GLN THR ALA ARG LYS 0.59292 0.907407
7 ACE GLU ALA GLN THR ARG LEU 0.575221 0.857143
8 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.57265 0.862069
9 ALA ARG THR ALY GLN THR ALA 0.558559 0.909091
10 ALA ARG THR M3L GLN THR ALA ARG 0.543103 0.769231
11 ACE ALA ARG THR LYS GLN 0.537037 0.90566
12 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.522059 0.78125
13 GLN THR ALA ARG M3L SER THR GLY 0.52 0.796875
14 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.516129 0.769231
15 ALA ARG THR MLY GLN THR ALA ARG TYR 0.511628 0.724638
16 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.504587 0.90566
17 GLU ALA GLN THR ARG LEU 0.504202 0.839286
18 ALA ARG THR LYS GLN THR ALA ARG 0.5 0.924528
19 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.5 0.819672
20 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.495726 0.806452
21 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.492424 0.769231
22 ALA ARG THR MLY GLN THR ALA ARG LYS 0.491525 0.819672
23 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.491379 0.78125
24 ALA ARG M3L SER 0.490566 0.734375
25 THR ALA ARG MYK SER THR GLY 0.488372 0.946429
26 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.487179 0.78125
27 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.486239 0.851852
28 ALA ILE ARG SER 0.481132 0.833333
29 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.478992 0.877193
30 GLU THR VAL ARG PHE GLN SER ASP 0.477612 0.827586
31 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.468966 0.75
32 LYS GLN THR ALA ARG M3L SER THR GLY 0.467213 0.796875
33 SAC ARG GLY THR GLN THR GLU 0.463415 0.909091
34 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.463415 0.857143
35 ALA THR PRK ALA ALA ARG LYS SER 0.46087 0.867925
36 PHQ GLN THR ALA ARG LYS NH2 FOA 0.457746 0.757576
37 ALA ARG THR M3L GLN THR ALA ARG LYS 0.457627 0.765625
38 VAL ALA PHE ARG SER 0.453782 0.77193
39 ALA ARG THR MLY GLN 0.452991 0.806452
40 ARG ARG ARG GLU THR GLN VAL 0.452174 0.857143
41 ALA ALA LEU THR ARG ALA 0.452174 0.836364
42 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.451852 0.772727
43 THR ARG ARG GLU THR GLN LEU 0.445378 0.842105
44 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.443548 0.842105
45 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.435484 0.862069
46 PHQ ILE ALA ARG SER 0.430769 0.602564
47 ALA 2MR THR MLY GLN THR ALA ALA 0.430769 0.793651
48 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.424658 0.765625
49 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.421875 0.75
50 GLN ARG ALA THR LYS MET NH2 0.418605 0.844828
51 THR ALA ARG M3L SER THR 0.418182 0.734375
52 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.416149 0.791045
53 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.413534 0.7
54 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.41129 0.781818
55 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.409938 0.791045
56 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.409091 0.6875
57 ACE ALA ALA ARG LBZ SER ALA PRO ALA 0.408163 0.746269
58 VAL ALA ARG SER 0.407407 0.8
59 ACE THR ARG GLU 0.405941 0.867925
60 ILE GLN GLN SER ILE GLU ARG ILE 0.404762 0.890909
61 ACE CSO ARG ALA THR LYS MET LEU 0.404412 0.746269
62 2NC 0.403101 0.927273
63 LYS ALA ALA ARG M3L SER ALA 0.401575 0.765625
64 ALA ARG M3L SER THR GLY GLY ALY 0.40146 0.8
65 ACE GLN GLU ARG GLU VAL PRO CYS 0.4 0.686567
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE GLN THR ALA ARG PRK 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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