Receptor
PDB id Resolution Class Description Source Keywords
5LKZ 2.5 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE P300 ACETYLTRANSFERASE CATALYTIC CO CROTONYL-COENZYME A. HOMO SAPIENS P300 ACETYLTRANSFERASE CROTONYL-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
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...
COO A:1705;
Valid;
none;
submit data
835.608 C25 H40 N7 O17 P3 S CC=CC...
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: COO; Similar ligands found: 174
No: Ligand ECFP6 Tc MDL keys Tc
1 COO 1 1
2 1GZ 0.890625 0.988636
3 ACO 0.864 0.966292
4 3KK 0.850394 0.977273
5 COS 0.848 0.955056
6 CAO 0.848 0.944444
7 WCA 0.844444 0.977528
8 OXK 0.84375 0.977273
9 CO6 0.837209 0.977273
10 1VU 0.837209 0.966292
11 FYN 0.835938 0.977012
12 8Z2 0.833333 0.966667
13 CO7 0.832061 1
14 2MC 0.830769 0.956044
15 DAK 0.826087 0.966667
16 3HC 0.824427 0.988506
17 IVC 0.824427 0.988506
18 BCO 0.824427 0.977273
19 1HE 0.824427 0.955556
20 MLC 0.824427 0.977273
21 KFV 0.819549 0.895833
22 CAA 0.818182 0.988506
23 MCA 0.818182 0.966292
24 SOP 0.815385 0.955056
25 COK 0.815385 0.955056
26 YXR 0.81203 0.886598
27 YXS 0.81203 0.886598
28 SCA 0.81203 0.977273
29 MC4 0.81203 0.945652
30 A1S 0.810606 0.955056
31 COA 0.809524 0.977012
32 0T1 0.809524 0.954545
33 CMC 0.80916 0.955056
34 DCA 0.808 0.932584
35 3CP 0.80597 0.955056
36 IRC 0.80597 0.988506
37 BYC 0.80597 0.977273
38 COW 0.80597 0.966292
39 HGG 0.80597 0.977273
40 30N 0.804688 0.894737
41 FAQ 0.8 0.977273
42 BCA 0.8 0.966292
43 HXC 0.794118 0.955556
44 GRA 0.794118 0.977273
45 ETB 0.793651 0.9
46 AMX 0.790698 0.965517
47 TGC 0.788321 0.966292
48 HAX 0.78626 0.933333
49 2CP 0.785185 0.944444
50 SCO 0.784615 0.954545
51 CMX 0.784615 0.954545
52 2NE 0.782609 0.955556
53 1CZ 0.782609 0.966292
54 CO8 0.782609 0.955556
55 COF 0.779412 0.934066
56 2KQ 0.779412 0.955556
57 FCX 0.778626 0.923077
58 FAM 0.778626 0.933333
59 UCC 0.776978 0.955556
60 DCC 0.776978 0.955556
61 MYA 0.776978 0.955556
62 5F9 0.776978 0.955556
63 MFK 0.776978 0.955556
64 ST9 0.776978 0.955556
65 CA6 0.774436 0.867347
66 4CA 0.773723 0.944444
67 CIC 0.769784 0.955056
68 CS8 0.765957 0.945055
69 CAJ 0.762963 0.933333
70 SCD 0.762963 0.954545
71 MCD 0.761194 0.933333
72 YZS 0.761194 0.886598
73 KGP 0.761194 0.886598
74 HDC 0.760563 0.955556
75 4KX 0.760563 0.966667
76 NMX 0.755556 0.884211
77 MRR 0.755245 0.955556
78 MRS 0.755245 0.955556
79 4CO 0.751773 0.944444
80 0FQ 0.751773 0.955056
81 YNC 0.75 0.988636
82 J5H 0.75 0.977273
83 0ET 0.746479 0.934066
84 01A 0.746479 0.913979
85 KGJ 0.744526 0.875
86 1CV 0.741259 0.977273
87 CA8 0.741007 0.886598
88 SO5 0.73913 0.877551
89 YE1 0.73913 0.94382
90 LCV 0.73913 0.877551
91 1HA 0.736486 0.955556
92 NHW 0.736111 0.934066
93 UOQ 0.736111 0.934066
94 NHM 0.736111 0.934066
95 HFQ 0.731034 0.934066
96 KGA 0.728571 0.865979
97 NHQ 0.722973 0.965909
98 F8G 0.715232 0.935484
99 01K 0.708609 0.955056
100 S0N 0.708333 0.933333
101 CCQ 0.708333 0.934783
102 7L1 0.705882 0.966292
103 CA3 0.694805 0.955056
104 COT 0.69281 0.955056
105 UCA 0.689873 0.955556
106 RMW 0.672956 0.955556
107 93P 0.66875 0.944444
108 CA5 0.6625 0.913979
109 N9V 0.662162 0.944444
110 COD 0.656716 0.965517
111 93M 0.648485 0.944444
112 BUA COA 0.621622 0.94382
113 4BN 0.62069 0.935484
114 5TW 0.62069 0.935484
115 OXT 0.609195 0.914894
116 HMG 0.607843 0.94382
117 COA FLC 0.601399 0.943182
118 6NA COA 0.601307 0.923077
119 MYR COA 0.589744 0.923077
120 EO3 COA 0.589744 0.923077
121 DAO COA 0.589744 0.923077
122 PLM COA 0.589744 0.923077
123 DCR COA 0.589744 0.923077
124 X90 COA 0.589744 0.923077
125 DKA COA 0.589744 0.923077
126 JBT 0.585635 0.895833
127 BSJ 0.579545 0.923913
128 PAP 0.544715 0.793103
129 ASP ASP ASP ILE NH2 CMC 0.54386 0.912088
130 PPS 0.519685 0.736842
131 RFC 0.508982 0.955556
132 SFC 0.508982 0.955556
133 ACE SER ASP ALY THR NH2 COA 0.5 0.912088
134 A3P 0.495935 0.781609
135 5AD NJS 0.485714 0.934783
136 MET VAL ASN ALA CMC 0.481283 0.912088
137 0WD 0.48 0.791209
138 ACE MET LEU GLY PRO NH2 COA 0.45 0.912088
139 PTJ 0.45 0.852273
140 3AM 0.435484 0.770115
141 PAJ 0.431655 0.863636
142 HQG 0.430657 0.795455
143 PUA 0.427673 0.822222
144 A22 0.427536 0.795455
145 UBG 0.425287 0.826087
146 A2D 0.421875 0.784091
147 YLC 0.421053 0.886364
148 MDE 0.420213 0.956044
149 48N 0.42 0.791209
150 3OD 0.41958 0.806818
151 ATR 0.41791 0.781609
152 AGS 0.41791 0.808989
153 9BG 0.416667 0.771739
154 ADP 0.412214 0.804598
155 A2R 0.410072 0.795455
156 AN2 0.409091 0.795455
157 8LE 0.408759 0.829545
158 JNT 0.408451 0.827586
159 OAD 0.405594 0.806818
160 NA7 0.405594 0.83908
161 BA3 0.40458 0.784091
162 HEJ 0.402985 0.804598
163 ATP 0.402985 0.804598
164 YLB 0.402597 0.88764
165 B4P 0.401515 0.784091
166 AP5 0.401515 0.784091
167 ADQ 0.401408 0.786517
168 KMQ 0.401361 0.797753
169 YLP 0.401316 0.866667
170 5FA 0.4 0.804598
171 AQP 0.4 0.804598
172 APR 0.4 0.784091
173 AR6 0.4 0.784091
174 2A5 0.4 0.827586
Similar Ligands (3D)
Ligand no: 1; Ligand: COO; 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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