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 43 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 30 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 1 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: 116
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 COS 0.741259 0.955056
12 CAO 0.741259 0.944444
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 COK 0.716216 0.955056
33 OXK 0.716216 0.955056
34 CA6 0.716216 0.90625
35 HFQ 0.713376 0.955556
36 1HE 0.713333 0.955556
37 BCO 0.713333 0.955056
38 MLC 0.713333 0.955056
39 IVC 0.713333 0.965909
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 HXC 0.701299 0.955556
55 GRA 0.701299 0.955056
56 CA5 0.700599 0.934783
57 NMX 0.7 0.884211
58 HGG 0.699346 0.955056
59 2KQ 0.699346 0.955556
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 1GZ 0.688312 0.944444
69 IRC 0.688312 0.965909
70 COW 0.688312 0.944444
71 BYC 0.688312 0.955056
72 MFK 0.687898 0.955556
73 UCC 0.687898 0.955556
74 DCC 0.687898 0.955556
75 5F9 0.687898 0.955556
76 ST9 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 1CV 0.66875 0.955056
85 WCA 0.66875 0.934066
86 YNC 0.666667 0.944444
87 CA3 0.660714 0.977273
88 4KX 0.654321 0.923913
89 YE1 0.653846 0.94382
90 8Z2 0.652439 0.945055
91 DAK 0.646341 0.945055
92 CCQ 0.639752 0.956044
93 1HA 0.636905 0.934066
94 ACE SER ASP ALY THR NH2 COA 0.632432 0.955056
95 S0N 0.62963 0.933333
96 UCA 0.628571 0.955556
97 CO7 0.592593 0.955056
98 5TW 0.587302 0.914894
99 4BN 0.587302 0.914894
100 COD 0.578947 0.965517
101 OXT 0.568421 0.914894
102 HMG 0.552941 0.922222
103 BSJ 0.549738 0.945055
104 JBT 0.548223 0.895833
105 COA PLM 0.546512 0.923077
106 COA MYR 0.546512 0.923077
107 PLM COA 0.546512 0.923077
108 PAP 0.475177 0.793103
109 191 0.465909 0.867347
110 SFC 0.44385 0.955556
111 RFC 0.44385 0.955556
112 0WD 0.437126 0.771739
113 PPS 0.435374 0.736842
114 A3P 0.432624 0.781609
115 YLB 0.409639 0.88764
116 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: 61
This union binding pocket(no: 1) in the query (biounit: 3biy.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PTR PRB 0.02695 0.40541 None
2 1EU1 GLC 0.003017 0.43336 1.31579
3 4U9W COA 0.0001488 0.45641 1.44928
4 3S6X SIA GAL BGC 0.02047 0.41175 1.84615
5 1WWZ ACO 0.001359 0.40379 2.51572
6 2QX0 PH2 0.04118 0.40185 2.51572
7 4UCI ADN 0.01827 0.40717 2.63158
8 2ZW5 COA 0.003525 0.41005 2.65781
9 4RI1 ACO 0.00541 0.40869 2.68817
10 2Q37 3AL 0.01999 0.41282 2.76243
11 2FT0 ACO 0.0003706 0.4728 2.97872
12 5FVJ ACO 0.00006466 0.4576 3.01205
13 5TDF ADE 0.01266 0.4408 3.08642
14 1QHO MAL 0.008787 0.4356 3.15789
15 2VMG MBG 0.0265 0.40195 3.18471
16 4U60 SIA GAL NGA 0.003395 0.45977 3.21429
17 4U60 SIA 0.009255 0.43642 3.21429
18 4U60 SIA GAL BGC NGA GAL 0.01999 0.41205 3.21429
19 5T96 79J 0.02505 0.41082 3.21637
20 3ZJ0 ACO 0.00373 0.40165 3.39806
21 4C2C ALA ALA ALA 0.009472 0.429 3.42105
22 2GN2 C5P 0.04979 0.40271 3.80117
23 4B5P ACO 0.00161 0.40644 4
24 1Q11 TYE 0.02871 0.40381 4.03226
25 2ZL4 ALA ALA ALA ALA 0.02745 0.40836 4.08163
26 5JPH COA 0.003741 0.41559 4.16667
27 4AVB ACO 0.004136 0.40412 4.2042
28 2ZPA ACO 0.00002115 0.50193 4.21053
29 1RL4 BRR 0.01899 0.40893 4.25532
30 1PVC ILE SER GLU VAL 0.02095 0.42906 4.41176
31 1TIQ COA 0.0142 0.40005 4.44444
32 3OUM TOF 0.02418 0.40439 4.74138
33 3O01 DXC 0.04419 0.41885 4.87013
34 3ZQE DXC 0.02675 0.40418 4.91803
35 1QSR ACO 0.0002302 0.44877 4.93827
36 1I1D COA 0.00009863 0.46994 4.96894
37 1I1D 16G 0.0001369 0.42232 4.96894
38 5VLQ ANP 0.02342 0.41089 5
39 1GMN IDS SGN IDS SGN IDS 0.01536 0.41992 5.46448
40 4IGQ OGA 0.03289 0.40372 5.52632
41 2CNT COA 0.00171 0.41969 5.625
42 2ZFN ACO 0.0000007049 0.54845 5.78947
43 4XFM THE 0.03456 0.40118 6.05263
44 4NOS H2B 0.03444 0.40259 6.31579
45 3O7J 2AL 0.01059 0.41747 6.34921
46 3CZ7 ACO 0.000003473 0.51422 6.59341
47 2Q4V ACO 0.0006209 0.427 7.05882
48 3HUN ZZ7 0.01923 0.41459 7.89474
49 2JDC CAO 0.001829 0.40036 8.21918
50 3TE4 ACO 0.0002555 0.4572 8.83721
51 4K30 NLG 0.01836 0.41399 9.375
52 2WBV SIA 0.01425 0.41728 10.0529
53 1KUV CA5 0.00003854 0.44041 10.1449
54 2VEZ G6P 0.000302 0.41685 12.1053
55 2VEZ ACO 0.0007525 0.40762 12.1053
56 1CJW COT 0.0004817 0.41782 12.6506
57 4KVX ACO 0.001183 0.41625 14.1026
58 2BVE PH5 0.02017 0.42082 15.126
59 4PU6 ASP 0.02285 0.40902 15.2672
60 2CHT TSA 0.01018 0.42734 15.748
61 2IDO TMP 0.03176 0.40187 17.2043
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