Receptor
PDB id Resolution Class Description Source Keywords
6MIN 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF TAF14 YEATS DOMAIN G82A MUTANT IN COMPL HISTONE H3K9CR 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 KCR SER THR B:4;
 Valid;
 Atoms found LESS than expected: % Diff = 0.113;
 submit data
784.893 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 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 KCR SER THR; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE GLN THR ALA ARG KCR SER THR 1 1
2 ACE GLN THR ALA ARG PRK SER THR 0.825243 0.944444
3 ALA GLN THR ALA ARG ALY SER THR 0.6875 0.944444
4 ACE GLN THR ALA ARG BTK SER THR 0.675676 0.909091
5 GLN THR ALA ARG M3L SER 0.626087 0.809524
6 ALA ARG THR LYS GLN THR ALA ARG LYS 0.57265 0.924528
7 ACE GLU ALA GLN THR ARG LEU 0.555556 0.872727
8 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.553719 0.877193
9 ALA ARG THR ALY GLN THR ALA 0.53913 0.925926
10 ACE ALA ARG THR LYS GLN 0.517857 0.923077
11 ALA ARG THR M3L GLN THR ALA ARG 0.512397 0.78125
12 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.507143 0.793651
13 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.5 0.78125
14 GLN THR ALA ARG M3L SER THR GLY 0.492308 0.809524
15 ALA ARG THR MLY GLN THR ALA ARG TYR 0.485075 0.735294
16 ALA ARG THR LYS GLN THR ALA ARG 0.482759 0.942308
17 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.477941 0.78125
18 GLU ALA GLN THR ARG LEU 0.475806 0.854545
19 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.475 0.793651
20 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.473684 0.886792
21 ALA ARG M3L SER 0.472727 0.746032
22 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.471074 0.793651
23 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.470588 0.833333
24 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.469027 0.867925
25 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.467213 0.819672
26 ALA ARG THR MLY GLN THR ALA ARG LYS 0.463415 0.833333
27 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.463415 0.892857
28 THR ALA ARG MYK SER THR GLY 0.462687 0.894737
29 GLU THR VAL ARG PHE GLN SER ASP 0.453237 0.842105
30 LYS GLN THR ALA ARG M3L SER THR GLY 0.452381 0.809524
31 ALA ILE ARG SER 0.45045 0.814815
32 PHQ GLN THR ALA ARG LYS NH2 FOA 0.445205 0.769231
33 ALA ARG THR M3L GLN THR ALA ARG LYS 0.442623 0.777778
34 VAL ALA PHE ARG SER 0.439024 0.785714
35 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.438849 0.757576
36 SAC ARG GLY THR GLN THR GLU 0.4375 0.890909
37 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.4375 0.839286
38 ARG ARG ARG GLU THR GLN VAL 0.436975 0.872727
39 ALA ALA LEU THR ARG ALA 0.436975 0.851852
40 THR ARG ARG GLU THR GLN LEU 0.430894 0.857143
41 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.427632 0.735294
42 ALA ARG THR MLY GLN 0.42623 0.819672
43 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.418605 0.857143
44 ALA 2MR THR MLY GLN THR ALA ALA 0.41791 0.806452
45 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.413333 0.75
46 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.410853 0.813559
47 THR ALA ARG M3L SER THR 0.403509 0.746032
48 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.40146 0.711864
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE GLN THR ALA ARG KCR 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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