Receptor
PDB id Resolution Class Description Source Keywords
5LKT 2.04 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE P300 ACETYLTRANSFERASE CATALYTIC CO BUTYRYL-COENZYME A. HOMO SAPIENS P300 ACETYLTRANSFERASE BUTYRYL-COA CHROMATIN MODIFICATIONACYLATION TRANSFERASE
Ref.: STRUCTURE OF P300 IN COMPLEX WITH ACYL-COA VARIANTS NAT. CHEM. BIOL. V. 13 21 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1710;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
ZN A:1702;
A:1701;
A:1703;
A:1704;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
GOL A:1706;
A:1708;
A:1707;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
BCO A:1705;
 Valid;
 none;
 submit data
837.624 C25 H42 N7 O17 P3 S CCCC(...
DMS A:1709;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LKT 2.04 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE P300 ACETYLTRANSFERASE CATALYTIC CO BUTYRYL-COENZYME A. HOMO SAPIENS P300 ACETYLTRANSFERASE BUTYRYL-COA CHROMATIN MODIFICATIONACYLATION TRANSFERASE
Ref.: STRUCTURE OF P300 IN COMPLEX WITH ACYL-COA VARIANTS NAT. CHEM. BIOL. V. 13 21 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 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....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 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....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 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 6V90 ic50 = 0.0088 uM QSD C26 H24 N6 O Cn1cc(cn1)....
4 6V8N - QS1 C27 H26 N6 O C[C@H](CN[....
5 3BIY - 01K C31 H53 N10 O19 P3 S CC(=O)N[C@....
6 6V8K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 4PZR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 4PZS - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
9 5LKT - BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
10 5LKZ - COO C25 H40 N7 O17 P3 S CC=CC(=O)S....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BCO; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 BCO 1 1
2 1HE 0.904 0.955556
3 1VU 0.903226 0.988636
4 HXC 0.898438 0.977528
5 SCA 0.889764 0.977273
6 3HC 0.888889 0.988506
7 IVC 0.888889 0.988506
8 CO8 0.884615 0.977528
9 UCC 0.877863 0.977528
10 ST9 0.877863 0.977528
11 5F9 0.877863 0.977528
12 MFK 0.877863 0.977528
13 MYA 0.877863 0.977528
14 DCC 0.877863 0.977528
15 MLC 0.874016 0.977273
16 ACO 0.870968 0.966292
17 GRA 0.869231 0.977273
18 HGG 0.868217 0.977273
19 CAA 0.867188 0.988506
20 3KK 0.857143 0.977273
21 CAO 0.854839 0.944444
22 COS 0.854839 0.955056
23 2MC 0.851562 0.934783
24 OXK 0.850394 0.977273
25 FAQ 0.847328 0.977273
26 0T1 0.845528 0.977012
27 CO6 0.84375 0.977273
28 MCA 0.838462 0.966292
29 CS8 0.837037 0.966667
30 TGC 0.834586 0.966292
31 YXS 0.832061 0.886598
32 YXR 0.832061 0.886598
33 HDC 0.830882 0.977528
34 DCA 0.829268 0.954545
35 FYN 0.828125 0.977012
36 COW 0.825758 0.966292
37 COO 0.824427 0.977273
38 COK 0.821705 0.955056
39 SOP 0.821705 0.955056
40 YNC 0.818841 0.966292
41 MC4 0.818182 0.924731
42 COA 0.816 0.977012
43 CMC 0.815385 0.955056
44 BYC 0.81203 0.977273
45 IRC 0.81203 0.988506
46 1GZ 0.81203 0.966292
47 KFV 0.81203 0.895833
48 30N 0.811024 0.894737
49 BCA 0.80597 0.966292
50 A1S 0.80303 0.955056
51 ETB 0.8 0.9
52 COF 0.798507 0.934066
53 AMX 0.796875 0.965517
54 2CP 0.791045 0.944444
55 CMX 0.790698 0.954545
56 SCO 0.790698 0.954545
57 2NE 0.788321 0.955556
58 1CZ 0.788321 0.966292
59 8Z2 0.787234 0.966667
60 MRS 0.785714 0.977528
61 MRR 0.785714 0.977528
62 3CP 0.785185 0.955056
63 2KQ 0.785185 0.955556
64 FCX 0.784615 0.923077
65 FAM 0.784615 0.933333
66 CAJ 0.781955 0.955056
67 KGP 0.780303 0.886598
68 YZS 0.780303 0.886598
69 4CA 0.779412 0.944444
70 HAX 0.778626 0.933333
71 0ET 0.776978 0.955556
72 WCA 0.771429 0.955556
73 SCD 0.768657 0.954545
74 CA6 0.766917 0.867347
75 MCD 0.766917 0.933333
76 NHM 0.765957 0.955556
77 4KX 0.765957 0.945055
78 UOQ 0.765957 0.955556
79 NHW 0.765957 0.955556
80 CIC 0.76259 0.955056
81 CCQ 0.76259 0.934783
82 NMX 0.761194 0.884211
83 SO5 0.757353 0.877551
84 LCV 0.757353 0.877551
85 BUA COA 0.757353 0.965909
86 0FQ 0.757143 0.955056
87 4CO 0.757143 0.944444
88 DAK 0.755245 0.945055
89 J5H 0.755245 0.977273
90 01A 0.751773 0.913979
91 KGJ 0.75 0.875
92 HFQ 0.748252 0.934066
93 1CV 0.746479 0.977273
94 KGA 0.746377 0.865979
95 YE1 0.744526 0.94382
96 UCA 0.738562 0.955556
97 S0N 0.737589 0.933333
98 CA8 0.733813 0.886598
99 1HA 0.72973 0.955556
100 NHQ 0.727891 0.965909
101 F8G 0.72 0.914894
102 COT 0.72 0.955056
103 01K 0.713333 0.955056
104 7L1 0.711111 0.966292
105 CA3 0.699346 0.955056
106 CA5 0.687898 0.913979
107 CO7 0.683099 0.977273
108 6NA COA 0.682759 0.944444
109 RMW 0.677215 0.955556
110 EO3 COA 0.668919 0.944444
111 PLM COA 0.668919 0.944444
112 MYR COA 0.668919 0.944444
113 DAO COA 0.668919 0.944444
114 DCR COA 0.668919 0.944444
115 X90 COA 0.668919 0.944444
116 DKA COA 0.668919 0.944444
117 93P 0.6625 0.944444
118 COD 0.661654 0.965517
119 N9V 0.655405 0.944444
120 93M 0.652439 0.944444
121 5TW 0.643275 0.914894
122 4BN 0.643275 0.914894
123 HMG 0.633333 0.94382
124 OXT 0.612717 0.914894
125 JBT 0.606742 0.895833
126 COA FLC 0.605634 0.943182
127 BSJ 0.573864 0.923913
128 ASP ASP ASP ILE NH2 CMC 0.556213 0.933333
129 PAP 0.54918 0.793103
130 RFC 0.521212 0.955556
131 SFC 0.521212 0.955556
132 PPS 0.511811 0.736842
133 MET VAL ASN ALA CMC 0.5 0.912088
134 A3P 0.5 0.781609
135 ACE SER ASP ALY THR NH2 COA 0.494624 0.912088
136 0WD 0.493243 0.771739
137 ACE MET LEU GLY PRO NH2 COA 0.467005 0.912088
138 PSR 0.463415 0.689655
139 5AD NJS 0.463277 0.913979
140 PTJ 0.442857 0.852273
141 PUA 0.43949 0.802198
142 3AM 0.439024 0.770115
143 A22 0.430657 0.795455
144 9BG 0.428571 0.771739
145 A2D 0.425197 0.784091
146 PAJ 0.42446 0.863636
147 YLB 0.423841 0.909091
148 HQG 0.423358 0.795455
149 3OD 0.422535 0.806818
150 MDE 0.42246 0.956044
151 AGS 0.421053 0.808989
152 ATR 0.421053 0.781609
153 UBG 0.41954 0.826087
154 NA7 0.41844 0.83908
155 ADP 0.415385 0.804598
156 A2R 0.413043 0.795455
157 8LE 0.411765 0.829545
158 OAD 0.408451 0.806818
159 BA3 0.407692 0.784091
160 ATP 0.406015 0.804598
161 HEJ 0.406015 0.804598
162 B4P 0.40458 0.784091
163 AP5 0.40458 0.784091
164 ADQ 0.404255 0.786517
165 48N 0.403974 0.791209
166 YLP 0.403974 0.88764
167 APR 0.402985 0.784091
168 AQP 0.402985 0.804598
169 2A5 0.402985 0.827586
170 5FA 0.402985 0.804598
171 AR6 0.402985 0.784091
172 ME8 0.402778 0.824176
173 1ZZ 0.402778 0.844444
174 APU 0.402597 0.769231
175 AN2 0.401515 0.795455
176 JNT 0.401408 0.827586
177 8LQ 0.4 0.818182
178 QA7 0.4 0.829545
Similar Ligands (3D)
Ligand no: 1; Ligand: BCO; 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 : 5LKT; Ligand: BCO; 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: 5lkt.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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