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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: 117
This union binding pocket(no: 1) in the query (biounit: 3biy.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1PTR PRB None
2 1EU1 GLC 1.31579
3 4U9W COA 1.44928
4 3ORQ ADP 1.59151
5 5TVJ COA 1.84211
6 5TVJ 7LF 1.84211
7 2YNE NHW 1.84211
8 2YNE YNE 1.84211
9 3S6X SIA GAL BGC 1.84615
10 5MU6 KFK 2.10526
11 5MU6 MYA 2.10526
12 1P0H ACO 2.20126
13 1P0H COA 2.20126
14 5NXX 3Q7 2.23881
15 3KLL MAL 2.36842
16 1WWZ ACO 2.51572
17 2QX0 PH2 2.51572
18 2CXG GLC GLC 2.63158
19 4UCI ADN 2.63158
20 4UWJ MYA 2.63158
21 4UWJ 7L5 2.63158
22 2WSA 646 2.63158
23 2WSA MYA 2.63158
24 2ZW5 COA 2.65781
25 4RI1 ACO 2.68817
26 2Q37 3AL 2.76243
27 1IID NHM 2.89474
28 2B4D COA 2.92398
29 2FT0 ACO 2.97872
30 5FVJ ACO 3.01205
31 5TDF ADE 3.08642
32 1QHO MAL 3.15789
33 2VMG MBG 3.18471
34 4U60 SIA GAL NGA 3.21429
35 4U60 SIA 3.21429
36 4U60 SIA GAL BGC NGA GAL 3.21429
37 5T96 79J 3.21637
38 3ZJ0 ACO 3.39806
39 4C2C ALA ALA ALA 3.42105
40 1KKR 2AS 3.42105
41 2JEV NHQ 3.44828
42 1JG9 GLC 3.68421
43 6FYJ MYR 3.68421
44 2GN2 C5P 3.80117
45 2GSR GTS 3.94737
46 4R57 ACO 3.97727
47 4B5P ACO 4
48 1Q11 TYE 4.03226
49 2ZL4 ALA ALA ALA ALA 4.08163
50 5JPH COA 4.16667
51 4AVB ACO 4.2042
52 2ZPA ACO 4.21053
53 3D2M COA 4.21053
54 1RL4 BRR 4.25532
55 6HL7 CP 4.31034
56 1PVC ILE SER GLU VAL 4.41176
57 1TIQ COA 4.44444
58 5YGE ACO 4.5977
59 3OUM TOF 4.74138
60 1V6A TRE 4.81928
61 3O01 DXC 4.87013
62 3ZQE DXC 4.91803
63 1QSR ACO 4.93827
64 1I1D COA 4.96894
65 1I1D 16G 4.96894
66 5VLQ ANP 5
67 1W8S FBP 5.32319
68 4H6U ACO 5.5
69 1GNI OLA 5.52632
70 4IGQ OGA 5.52632
71 4MIB 28M 5.52632
72 2CNT COA 5.625
73 2GWH PCI 5.7047
74 6FA4 D1W 5.78035
75 2ZFN ACO 5.78947
76 2VBQ BSJ 6.05263
77 4XFM THE 6.05263
78 4RJD TFP 6.06061
79 3TY3 GGG 6.28415
80 4NOS H2B 6.31579
81 3O7J 2AL 6.34921
82 5KF9 ACO 6.40244
83 5KF9 COA 6.40244
84 5KF9 NAG 6.40244
85 3CZ7 ACO 6.59341
86 2Q4V ACO 7.05882
87 3ETG GTP 7.10526
88 3K9U ACO 7.54717
89 3KIF GDL 7.54717
90 3HUN ZZ7 7.89474
91 2JDC CAO 8.21918
92 3TE4 ACO 8.83721
93 4K30 NLG 9.375
94 3HRD NIO 9.47368
95 6G96 ACO 9.65909
96 2WBV SIA 10.0529
97 1KUV CA5 10.1449
98 1V0C KNC 10.396
99 1V0C ACO 10.396
100 5KTC COA 10.6383
101 5KTC FUH 10.6383
102 4WGF HX2 10.7317
103 4KOT CE3 11.7284
104 1M4I PAP 12.1547
105 1M4I COA 12.1547
106 1M4I KAN 12.1547
107 1CJW COT 12.6506
108 4KVX ACO 14.1026
109 2BVE PH5 15.126
110 4PU6 ASP 15.2672
111 2CHT TSA 15.748
112 2IDO TMP 17.2043
113 3KO0 TFP 19.802
114 2Y69 CHD 20
115 5ZCO CHD 28.5714
116 5Z84 CHD 28.5714
117 5NNT DPV 40.5405
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