Receptor
PDB id Resolution Class Description Source Keywords
3BIY 1.7 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF P300 HISTONE ACETYLTRANSFERASE DOMAIN I WITH A BISUBSTRATE INHIBITOR, LYS-COA HOMO SAPIENS P300 HAT BISUBSTRATE INHIBITOR PROTEIN-INHIBITOR COMPLEX TRANSFERASE
Ref.: THE STRUCTURAL BASIS OF PROTEIN ACETYLATION BY THE TRANSCRIPTIONAL COACTIVATOR NATURE V. 451 846 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
01K A:700;
Valid;
none;
submit data
994.794 C31 H53 N10 O19 P3 S CC(=O...
BR A:1521;
A:1522;
A:1523;
A:1524;
A:1525;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
79.904 Br [Br-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BIY 1.7 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF P300 HISTONE ACETYLTRANSFERASE DOMAIN I WITH A BISUBSTRATE INHIBITOR, LYS-COA HOMO SAPIENS P300 HAT BISUBSTRATE INHIBITOR PROTEIN-INHIBITOR COMPLEX TRANSFERASE
Ref.: THE STRUCTURAL BASIS OF PROTEIN ACETYLATION BY THE TRANSCRIPTIONAL COACTIVATOR NATURE V. 451 846 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 3BIY - 01K C31 H53 N10 O19 P3 S CC(=O)N[C@....
2 4PZR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 4PZS - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6PGU ic50 = 20 uM OK7 C6 H7 N O S CC(=O)Nc1c....
2 6PF1 ic50 = 39 uM OJ7 C15 H10 Cl F3 N2 Cc1c(c2ccc....
3 3BIY - 01K C31 H53 N10 O19 P3 S CC(=O)N[C@....
4 4PZR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 4PZS - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6PGU ic50 = 20 uM OK7 C6 H7 N O S CC(=O)Nc1c....
2 6PF1 ic50 = 39 uM OJ7 C15 H10 Cl F3 N2 Cc1c(c2ccc....
3 5LKT - BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
4 5LKZ - COO C25 H40 N7 O17 P3 S CC=CC(=O)S....
5 3BIY - 01K C31 H53 N10 O19 P3 S CC(=O)N[C@....
6 4PZR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 4PZS - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 01K; Similar ligands found: 130
No: Ligand ECFP6 Tc MDL keys Tc
1 01K 1 1
2 SOP 0.801418 1
3 NHQ 0.796053 0.988506
4 93M 0.790123 0.966292
5 CMC 0.783217 0.977273
6 A1S 0.760274 0.977273
7 COF 0.756757 0.955556
8 2CP 0.75 0.988636
9 3CP 0.744966 0.977273
10 ACO 0.743056 0.966292
11 CAO 0.741259 0.944444
12 COS 0.741259 0.955056
13 01A 0.738562 0.934783
14 0FQ 0.732026 0.977273
15 4CO 0.732026 0.966292
16 NHM 0.729032 0.977528
17 NHW 0.729032 0.977528
18 UOQ 0.729032 0.977528
19 0ET 0.727273 0.977528
20 MC4 0.726667 0.924731
21 CIC 0.72549 0.977273
22 3HC 0.724832 0.965909
23 1VU 0.722973 0.966292
24 3KK 0.721088 0.977273
25 FYN 0.721088 0.977012
26 COT 0.720497 0.977273
27 0T1 0.72028 0.954545
28 CAA 0.72 0.965909
29 2MC 0.718121 0.934783
30 AMX 0.717241 0.965517
31 4CA 0.717105 0.966292
32 OXK 0.716216 0.955056
33 CA6 0.716216 0.90625
34 COK 0.716216 0.955056
35 HFQ 0.713376 0.955556
36 IVC 0.713333 0.965909
37 MLC 0.713333 0.955056
38 BCO 0.713333 0.955056
39 1HE 0.713333 0.955556
40 CMX 0.712329 0.954545
41 CS8 0.711538 0.966667
42 CO6 0.711409 0.977273
43 COO 0.708609 0.955056
44 COA 0.708333 0.977012
45 TGC 0.707792 0.966292
46 FAM 0.707483 0.933333
47 CAJ 0.706667 0.955056
48 DCA 0.706294 0.954545
49 ETB 0.706294 0.921348
50 30N 0.705479 0.894737
51 MCD 0.704698 0.955056
52 SCA 0.703947 0.955056
53 HAX 0.702703 0.933333
54 GRA 0.701299 0.955056
55 HXC 0.701299 0.955556
56 CA5 0.700599 0.934783
57 NMX 0.7 0.884211
58 CA8 0.699346 0.867347
59 KFV 0.699346 0.895833
60 HGG 0.699346 0.955056
61 2KQ 0.699346 0.955556
62 MCA 0.697368 0.966292
63 HDC 0.696203 0.955556
64 FCX 0.695946 0.923077
65 SCD 0.695364 0.954545
66 FAQ 0.694805 0.955056
67 YXS 0.69281 0.886598
68 YXR 0.69281 0.886598
69 CO8 0.692308 0.955556
70 SCO 0.689189 0.954545
71 COW 0.688312 0.944444
72 BYC 0.688312 0.955056
73 1GZ 0.688312 0.944444
74 IRC 0.688312 0.965909
75 MFK 0.687898 0.955556
76 ST9 0.687898 0.955556
77 DCC 0.687898 0.955556
78 UCC 0.687898 0.955556
79 MYA 0.687898 0.955556
80 5F9 0.687898 0.955556
81 93P 0.686391 0.966292
82 BCA 0.683871 0.944444
83 1CZ 0.681529 0.944444
84 2NE 0.681529 0.934066
85 MRS 0.68125 0.955556
86 MRR 0.68125 0.955556
87 KGP 0.671053 0.886598
88 YZS 0.671053 0.886598
89 KGJ 0.668831 0.894737
90 WCA 0.66875 0.934066
91 1CV 0.66875 0.955056
92 YNC 0.666667 0.944444
93 CA3 0.660714 0.977273
94 ACE SER ASP ALY THR NH2 COA 0.659218 0.955056
95 J5H 0.656442 0.955056
96 KGA 0.656051 0.885417
97 4KX 0.654321 0.923913
98 YE1 0.653846 0.94382
99 LCV 0.653846 0.877551
100 SO5 0.653846 0.877551
101 8Z2 0.652439 0.945055
102 DAK 0.646341 0.945055
103 CCQ 0.639752 0.956044
104 1HA 0.636905 0.934066
105 S0N 0.62963 0.933333
106 UCA 0.628571 0.955556
107 F8G 0.619883 0.914894
108 7L1 0.612903 0.966292
109 CO7 0.592593 0.955056
110 5TW 0.587302 0.914894
111 4BN 0.587302 0.914894
112 ASP ASP ASP ILE CMC NH2 0.58427 0.933333
113 COD 0.578947 0.965517
114 N9V 0.571429 0.902174
115 OXT 0.568421 0.914894
116 COA FLC 0.553459 0.943182
117 HMG 0.552941 0.922222
118 BSJ 0.549738 0.945055
119 JBT 0.548223 0.895833
120 COA PLM 0.546512 0.923077
121 PLM COA 0.546512 0.923077
122 PAP 0.475177 0.793103
123 191 0.465909 0.867347
124 SFC 0.44385 0.955556
125 RFC 0.44385 0.955556
126 0WD 0.437126 0.771739
127 PPS 0.435374 0.736842
128 A3P 0.432624 0.781609
129 YLB 0.409639 0.88764
130 YLP 0.408537 0.88764
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BIY; Ligand: 01K; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3biy.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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