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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 5IOK Kd = 9.5 uM ACE GLN THR ALA ARG KCR SER THR n/a n/a
2 5D7E - ALA GLN THR ALA ARG ALY SER THR n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 5IOK Kd = 9.5 uM ACE GLN THR ALA ARG KCR SER THR n/a n/a
2 5D7E - ALA GLN THR ALA ARG ALY SER THR n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 5IOK Kd = 9.5 uM ACE GLN THR ALA ARG KCR SER THR n/a n/a
2 5D7E - ALA GLN THR ALA ARG ALY SER THR n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA GLN THR ALA ARG ALY SER THR; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA GLN THR ALA ARG ALY SER THR 1 1
2 ACE GLN THR ALA ARG KCR SER THR 0.855769 0.962963
3 ALA ARG THR ALY GLN THR ALA 0.626168 0.981132
4 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.594595 0.943396
5 ALA ARG THR M3L GLN THR ALA ARG LYS 0.571429 0.83871
6 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.571429 0.910714
7 GLN THR ALA ARG M3L SER THR GLY 0.570248 0.854839
8 ALA ARG THR LYS GLN THR ALA ARG 0.561404 0.943396
9 ALA ARG THR LYS GLN THR ALA ARG LYS 0.561404 0.943396
10 ALA ARG THR MLY GLN THR ALA ARG LYS 0.550847 0.866667
11 LYS ALA ALA ARG ALY SER ALA PRO ALA 0.538462 0.943396
12 ALA ARG THR M3L GLN THR ALA ARG 0.525424 0.825397
13 ALA ARG THR MLY GLN THR ALA 0.521739 0.866667
14 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.521739 0.866667
15 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.520325 0.825397
16 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.516393 0.912281
17 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.508621 0.83871
18 ALA ARG THR M3L GLN THR ALA 0.508621 0.83871
19 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.508621 0.83871
20 LYS GLN THR ALA ARG M3L SER THR GLY 0.508333 0.854839
21 THR ALA ARG MYK SER THR GLY 0.507812 0.946429
22 GLU ALA GLN THR ARG LEU 0.5 0.839286
23 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.492754 0.83871
24 ALA ARG THR MLY GLN THR ALA ARG TYR 0.48855 0.776119
25 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.485915 0.75
26 THR ALA ARG M3L SER THR GLY GLY LYS ALA 0.481203 0.854839
27 LYS ALA ALA ARG M3L SER ALA 0.475 0.822581
28 ALA ALA LEU THR ARG ALA 0.473684 0.836364
29 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.473684 0.83871
30 ALA ARG MLY SER THR GLY GLY ALY 0.465649 0.854839
31 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.463415 0.824561
32 ALA 2MR THR MLY GLN THR ALA ALA 0.460938 0.852459
33 ALA ARG THR MLY GLN 0.456897 0.836066
34 SAC ARG GLY THR GLN THR GLU 0.456 0.909091
35 ALA ARG M3L SER THR GLY GLY ALY 0.454545 0.828125
36 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.451327 0.87037
37 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.449153 0.85
38 THR PHE ALY SER ILE MET LYS 0.447154 0.758621
39 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.447154 0.875
40 ALA ARG MLZ SER THR GLY GLY ALY 0.44697 0.913793
41 THR ARG ARG GLU THR GLN LEU 0.445378 0.875
42 GLN ARG SER THR SEP THR 0.439024 0.803279
43 GLU THR VAL ARG PHE GLN SER ASP 0.435714 0.844828
44 GLN ARG ALA THR LYS MET NH2 0.435484 0.877193
45 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.433824 0.83871
46 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.431034 0.877193
47 ALA LYS ALA SER GLN ALA ALA 0.428571 0.792453
48 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.42623 0.781818
49 VAL ALA ARG SER 0.424528 0.8
50 ILE GLN GLN SER ILE GLU ARG ILE 0.424 0.857143
51 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.421053 0.892857
52 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.417808 0.731343
53 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.417219 0.761194
54 MET ABA LEU ARG MET THR ALA VAL MET 0.416667 0.8
55 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.416149 0.791045
56 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.416149 0.791045
57 ASN ARG LEU LEU LEU THR GLY 0.415929 0.857143
58 ACE ALA ARG THR GLU VAL TYR NH2 0.415385 0.770492
59 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.410853 0.779661
60 ACE ALA ARG THR LYS GLN 0.410256 0.90566
61 MET CYS LEU ARG MET THR ALA VAL MET 0.407407 0.830508
62 MET CYS LEU ARG NLE THR ALA VAL MET 0.405797 0.816667
63 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.405229 0.768116
64 ARG ARG ARG GLU THR GLN VAL 0.401709 0.854545
65 ALA GLN PHE SER ALA SER ALA SER ARG 0.401575 0.842105
66 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.4 0.734375
67 ARG ARG ALA THR LYS MET NH2 0.4 0.877193
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: 17
This union binding pocket(no: 1) in the query (biounit: 5iok.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SS4 GSH 0.0009885 0.41564 2.8169
2 3LL5 IP8 0.02409 0.41405 3.52113
3 3SJK LYS PRO VAL LEU ARG THR ALA 0.04216 0.40156 3.68421
4 3AB4 THR 0.01483 0.4172 5.6338
5 3AB4 LYS 0.02321 0.41125 5.6338
6 1VJE MSE 0.04469 0.40284 6.33803
7 1UNQ 4IP 0.03576 0.4071 6.4
8 3A16 PXO 0.04189 0.41534 7.04225
9 1TLG GAL 0.02994 0.40049 8
10 5KAX RHQ 0.02677 0.41211 8.4507
11 2X1L MET 0.04003 0.40638 9.15493
12 2WBV SIA 0.008159 0.42975 9.85915
13 1SW1 PBE 0.02073 0.41855 9.85915
14 2W5P CL8 0.007648 0.44697 10.5634
15 3IT7 TLA 0.001539 0.47018 11.9718
16 4KBA 1QM 0.02933 0.40594 12.6761
17 4DSU BZI 0.02884 0.41544 16.9014
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