Receptor
PDB id Resolution Class Description Source Keywords
3O37 2 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF TRIM24 PHD-BROMO COMPLEXED WITH H3(1-10 PEPTIDE HOMO SAPIENS TRIM24 PHD FINGER BROMODOMAIN UNMODIFIED H3K4 BREAST CANTRANSCRIPTION TRANSCRIPTION-PROTEIN BINDING COMPLEX
Ref.: TRIM24 LINKS A NON-CANONICAL HISTONE SIGNATURE TO B CANCER. NATURE V. 468 927 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ARG THR LYS GLN THR ALA ARG LYS SER E:1;
F:1;
G:1;
H:1;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
618.733 n/a O=C(N...
ZN A:1;
A:2;
B:1;
B:2;
C:1;
C:2;
D:1;
D:2;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YC9 1.82 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF TRIM24 PHD-BROMODOMAIN COMPLEXED WITH N (DIMETHYLAMINO)BUTOXY]-5-PROPOXYPHENOXY}-1,3-DIMETHYL-2-OXOD IHYDRO-1H-1,3-BENZODIAZOL-5-YL)-3,4-DIMETHOXYBENZENE-1-SUL(8 I) HOMO SAPIENS CENTER FOR BIOMOLECULAR STRUCTURE AND FUNCTION BROMODOMAININHIBITOR TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: STRUCTURE-GUIDED DESIGN OF IACS-9571, A SELECTIVE HIGH-AFFINITY DUAL TRIM24-BRPF1 BROMODOMAIN INHIBIT J.MED.CHEM. V. 59 1440 2016
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.057 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 Kd = 1.3 nM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.057 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 Kd = 1.3 nM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.057 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 Kd = 1.3 nM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA ARG THR LYS GLN THR ALA ARG LYS SER; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ARG THR LYS GLN THR ALA ARG LYS SER 1 1
2 ALA LYS ALA ALA 0.69697 0.833333
3 ALA LYS ALA ILE ALA 0.689189 0.795455
4 ALA THR PRK ALA ALA ARG LYS SER 0.586207 0.87234
5 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.571429 0.854167
6 ALA LYS ALA SER GLN ALA ALA 0.559524 0.909091
7 ALA ALA LEU THR ARG ALA 0.556818 0.8
8 ALA HIS ALA LYS ALA 0.52809 0.660377
9 ARG ARG ALA THR LYS MET NH2 0.494949 0.777778
10 ALA ALA SER ALA SER ALA 0.486111 0.837209
11 ALA LEU SER ARG GLN 0.486111 0.813953
12 ALA ARG THR LYS GLN THR ALA ARG LYS 0.485149 0.84
13 LYS THR LYS LEU LEU 0.482353 0.891304
14 ALA ARG THR M3L GLN THR ALA ARG LYS 0.479167 0.7
15 ALA LEU SER ARG 0.478873 0.813953
16 ALA ARG THR ALY GLN THR ALA 0.474227 0.807692
17 ALA ARG THR LYS GLN THR ALA ARG 0.468085 0.82
18 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.463415 0.869565
19 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.459184 0.688525
20 GLN ARG ALA THR LYS MET NH2 0.457143 0.745455
21 LYS THR LYS 0.454545 0.909091
22 LEU LYS THR LYS LEU LEU 0.454545 0.891304
23 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.453704 0.759259
24 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.45 0.711864
25 THR LYS THR ALA THR ILE ASN ALA SER 0.441176 0.875
26 SER LYS SER MLZ ASP ARG LYS TYR THR LEU 0.44086 0.82
27 DLE DLY DAL DLE DLY DLY DLE DAL ZDC 0.44 0.719298
28 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.436364 0.677419
29 ALA THR ILE MET MET GLN ARG GLY 0.430108 0.653061
30 ALA THR LYS ILE ASP ASN LEU ASP 0.428571 0.857143
31 LYS LYS LYS ALA 0.428571 0.795455
32 LYS ILE ALA ALA 0.428571 0.772727
33 ALA THR ALA ALA ALA THR GLU ALA TYR 0.418367 0.74
34 ACE ALA ARG THR LYS GLN 0.416667 0.836735
35 ILE LEU ASN ALA MET ILE THR LYS ILE 0.414414 0.807692
36 ACE CSO ARG ALA THR LYS MET LEU 0.412281 0.65625
37 GLY LEU TYR ALA SER LYS LEU ALA 0.409524 0.773585
38 ALA GLU ALA ALA GLN ALA 0.406977 0.727273
39 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.40678 0.65625
40 DLY DTY DLY DLY DAL DLE ZDC 0.40367 0.706897
41 ALA THR ALA ALA 0.402778 0.697674
42 LYS SER ALA TPO THR THR VAL MET ASN PRO 0.4 0.807692
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ARG THR LYS GLN THR ALA ARG LYS SER; 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 : 4YC9; Ligand: 4C1; Similar sites found with APoc: 9
This union binding pocket(no: 1) in the query (biounit: 4yc9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5I8G 69E 25.5435
2 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 29.1925
3 6J3O B4L 34.2857
4 5XXH E0D 35.3383
5 4UYE 9F9 35.5932
6 4BJX 73B 36.6013
7 6J3P B8O 38.5185
8 5N18 8HZ 44.0367
9 4XUB 43D 44.4444
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