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 46 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 (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 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....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5LKT - BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
2 5LKZ - COO C25 H40 N7 O17 P3 S CC=CC(=O)S....
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....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 01K; Similar ligands found: 118
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 NHW 0.729032 0.977528
17 UOQ 0.729032 0.977528
18 NHM 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 CA6 0.716216 0.90625
33 OXK 0.716216 0.955056
34 COK 0.716216 0.955056
35 HFQ 0.713376 0.955556
36 MLC 0.713333 0.955056
37 BCO 0.713333 0.955056
38 IVC 0.713333 0.965909
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 ETB 0.706294 0.921348
49 DCA 0.706294 0.954545
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 2KQ 0.699346 0.955556
59 HGG 0.699346 0.955056
60 CA8 0.699346 0.867347
61 MCA 0.697368 0.966292
62 HDC 0.696203 0.955556
63 FCX 0.695946 0.923077
64 SCD 0.695364 0.954545
65 FAQ 0.694805 0.955056
66 CO8 0.692308 0.955556
67 SCO 0.689189 0.954545
68 BYC 0.688312 0.955056
69 COW 0.688312 0.944444
70 1GZ 0.688312 0.944444
71 IRC 0.688312 0.965909
72 DCC 0.687898 0.955556
73 UCC 0.687898 0.955556
74 MFK 0.687898 0.955556
75 ST9 0.687898 0.955556
76 5F9 0.687898 0.955556
77 MYA 0.687898 0.955556
78 93P 0.686391 0.966292
79 BCA 0.683871 0.944444
80 1CZ 0.681529 0.944444
81 2NE 0.681529 0.934066
82 MRR 0.68125 0.955556
83 MRS 0.68125 0.955556
84 WCA 0.66875 0.934066
85 1CV 0.66875 0.955056
86 YNC 0.666667 0.944444
87 CA3 0.660714 0.977273
88 ACE SER ASP ALY THR NH2 COA 0.659218 0.955056
89 4KX 0.654321 0.923913
90 YE1 0.653846 0.94382
91 8Z2 0.652439 0.945055
92 DAK 0.646341 0.945055
93 CCQ 0.639752 0.956044
94 1HA 0.636905 0.934066
95 S0N 0.62963 0.933333
96 UCA 0.628571 0.955556
97 F8G 0.619883 0.914894
98 7L1 0.612903 0.966292
99 CO7 0.592593 0.955056
100 4BN 0.587302 0.914894
101 5TW 0.587302 0.914894
102 ASP ASP ASP ILE CMC NH2 0.58427 0.933333
103 COD 0.578947 0.965517
104 OXT 0.568421 0.914894
105 HMG 0.552941 0.922222
106 BSJ 0.549738 0.945055
107 JBT 0.548223 0.895833
108 PLM COA 0.546512 0.923077
109 COA PLM 0.546512 0.923077
110 PAP 0.475177 0.793103
111 191 0.465909 0.867347
112 SFC 0.44385 0.955556
113 RFC 0.44385 0.955556
114 0WD 0.437126 0.771739
115 PPS 0.435374 0.736842
116 A3P 0.432624 0.781609
117 YLB 0.409639 0.88764
118 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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