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...
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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 291 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 247 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 209 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
Ligand no: 1; Ligand: ACE GLN THR ALA ARG PRK SER THR; Similar ligands found: 67
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 LYS SER 0.504587 0.90566
16 GLU ALA GLN THR ARG LEU 0.504202 0.839286
17 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.5 0.819672
18 ALA ARG THR LYS GLN THR ALA ARG 0.5 0.924528
19 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.495726 0.806452
20 ALA ARG THR MLY GLN THR ALA 0.495726 0.806452
21 ALA ARG THR MLY GLN THR ALA ARG LYS 0.491525 0.819672
22 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.491379 0.78125
23 ALA ARG THR M3L GLN THR ALA 0.491379 0.78125
24 ALA ARG M3L SER 0.490566 0.734375
25 ALA ARG THR MLY GLN THR ALA ARG TYR 0.48855 0.724638
26 THR ALA ARG MYK SER THR GLY 0.488372 0.946429
27 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.487179 0.78125
28 ALA ARG THR M3L GLN THR ALA ARG LYS 0.487179 0.78125
29 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.486239 0.851852
30 ALA ILE ARG SER 0.481132 0.833333
31 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.478992 0.877193
32 GLU THR VAL ARG PHE GLN SER ASP 0.477612 0.827586
33 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.469697 0.78125
34 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.467742 0.857143
35 SAC ARG GLY THR GLN THR GLU 0.463415 0.909091
36 ALA THR PRK ALA ALA ARG LYS SER 0.46087 0.867925
37 PHQ GLN THR ALA ARG LYS NH2 FOA 0.457746 0.757576
38 LYS GLN THR ALA ARG M3L SER THR GLY 0.455285 0.796875
39 VAL ALA PHE ARG SER 0.453782 0.77193
40 ALA ARG THR MLY GLN 0.452991 0.806452
41 ARG ARG ARG GLU THR GLN VAL 0.452174 0.857143
42 ALA ALA LEU THR ARG ALA 0.452174 0.836364
43 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.451852 0.772727
44 THR ARG ARG GLU THR GLN LEU 0.445378 0.842105
45 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.443548 0.842105
46 THR ALA ARG M3L SER THR 0.431193 0.734375
47 PHQ ILE ALA ARG SER 0.430769 0.602564
48 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.428571 0.765625
49 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.424658 0.765625
50 GLN ARG ALA THR LYS MET NH2 0.418605 0.844828
51 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.413534 0.7
52 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.413534 0.7
53 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.412698 0.862069
54 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.410448 0.671642
55 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.410256 0.844828
56 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.409938 0.791045
57 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.409938 0.791045
58 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.407692 0.75
59 VAL ALA ARG SER 0.407407 0.8
60 ACE THR ARG GLU 0.405941 0.867925
61 ILE GLN GLN SER ILE GLU ARG ILE 0.404762 0.890909
62 ACE CSO ARG ALA THR LYS MET LEU 0.404412 0.746269
63 2NC 0.403101 0.927273
64 LYS ALA ALA ARG M3L SER ALA 0.401575 0.765625
65 ALA ARG M3L SER THR GLY GLY ALY 0.40146 0.8
66 ACE GLN GLU ARG GLU VAL PRO CYS 0.4 0.686567
67 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.4 0.781818
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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