Receptor
PDB id Resolution Class Description Source Keywords
5LKT 2.04 Å EC: 2.3.1.482.3.1.48 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: 2.3.1.482.3.1.48 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 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....
70% Homology Family (2)
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....
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: BCO; Similar ligands found: 147
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 ST9 0.877863 0.977528
10 5F9 0.877863 0.977528
11 DCC 0.877863 0.977528
12 MFK 0.877863 0.977528
13 MYA 0.877863 0.977528
14 UCC 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 COS 0.854839 0.955056
22 CAO 0.854839 0.944444
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 HDC 0.830882 0.977528
32 DCA 0.829268 0.954545
33 FYN 0.828125 0.977012
34 COW 0.825758 0.966292
35 COO 0.824427 0.977273
36 SOP 0.821705 0.955056
37 COK 0.821705 0.955056
38 YNC 0.818841 0.966292
39 MC4 0.818182 0.924731
40 COA 0.816 0.977012
41 CMC 0.815385 0.955056
42 IRC 0.81203 0.988506
43 BYC 0.81203 0.977273
44 1GZ 0.81203 0.966292
45 30N 0.811024 0.894737
46 BCA 0.80597 0.966292
47 A1S 0.80303 0.955056
48 ETB 0.8 0.9
49 COF 0.798507 0.934066
50 AMX 0.796875 0.965517
51 2CP 0.791045 0.944444
52 CMX 0.790698 0.954545
53 SCO 0.790698 0.954545
54 1CZ 0.788321 0.966292
55 2NE 0.788321 0.955556
56 8Z2 0.787234 0.966667
57 MRR 0.785714 0.977528
58 MRS 0.785714 0.977528
59 2KQ 0.785185 0.955556
60 3CP 0.785185 0.955056
61 FCX 0.784615 0.923077
62 FAM 0.784615 0.933333
63 CAJ 0.781955 0.955056
64 4CA 0.779412 0.944444
65 HAX 0.778626 0.933333
66 0ET 0.776978 0.955556
67 WCA 0.771429 0.955556
68 SCD 0.768657 0.954545
69 MCD 0.766917 0.933333
70 CA6 0.766917 0.867347
71 NHM 0.765957 0.955556
72 NHW 0.765957 0.955556
73 4KX 0.765957 0.945055
74 UOQ 0.765957 0.955556
75 CCQ 0.76259 0.934783
76 CIC 0.76259 0.955056
77 NMX 0.761194 0.884211
78 4CO 0.757143 0.944444
79 0FQ 0.757143 0.955056
80 DAK 0.755245 0.945055
81 01A 0.751773 0.913979
82 HFQ 0.748252 0.934066
83 1CV 0.746479 0.977273
84 YE1 0.744526 0.94382
85 UCA 0.738562 0.955556
86 S0N 0.737589 0.933333
87 CA8 0.733813 0.886598
88 1HA 0.72973 0.955556
89 NHQ 0.727891 0.965909
90 COT 0.72 0.955056
91 01K 0.713333 0.955056
92 CA3 0.699346 0.955056
93 CA5 0.687898 0.913979
94 CO7 0.683099 0.977273
95 COA PLM 0.668919 0.944444
96 PLM COA 0.668919 0.944444
97 COA MYR 0.668919 0.944444
98 93P 0.6625 0.944444
99 COD 0.661654 0.965517
100 93M 0.652439 0.944444
101 4BN 0.643275 0.914894
102 5TW 0.643275 0.914894
103 HMG 0.633333 0.94382
104 OXT 0.612717 0.914894
105 JBT 0.606742 0.895833
106 BSJ 0.573864 0.923913
107 191 0.562092 0.886598
108 PAP 0.54918 0.793103
109 RFC 0.521212 0.955556
110 SFC 0.521212 0.955556
111 PPS 0.511811 0.736842
112 A3P 0.5 0.781609
113 ACE SER ASP ALY THR NH2 COA 0.497355 0.912088
114 0WD 0.493243 0.771739
115 PSR 0.463415 0.689655
116 PTJ 0.442857 0.852273
117 PUA 0.43949 0.802198
118 3AM 0.439024 0.770115
119 A22 0.430657 0.795455
120 A2D 0.425197 0.784091
121 PAJ 0.42446 0.863636
122 YLB 0.423841 0.909091
123 3OD 0.422535 0.806818
124 MDE 0.42246 0.956044
125 SAP 0.421053 0.808989
126 ATR 0.421053 0.781609
127 AGS 0.421053 0.808989
128 NA7 0.41844 0.83908
129 ADP 0.415385 0.804598
130 A2R 0.413043 0.795455
131 OAD 0.408451 0.806818
132 BA3 0.407692 0.784091
133 ATP 0.406015 0.804598
134 B4P 0.40458 0.784091
135 AP5 0.40458 0.784091
136 ADQ 0.404255 0.786517
137 YLP 0.403974 0.88764
138 48N 0.403974 0.791209
139 APR 0.402985 0.784091
140 5FA 0.402985 0.804598
141 2A5 0.402985 0.827586
142 AR6 0.402985 0.784091
143 AQP 0.402985 0.804598
144 ME8 0.402778 0.824176
145 1ZZ 0.402778 0.844444
146 APU 0.402597 0.769231
147 AN2 0.401515 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LKT; Ligand: BCO; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 5lkt.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HGZ ACO 0.001791 0.42058 2.05761
2 2O66 FLC 0.0297 0.40513 2.22222
3 5XVK 8GC 0.03422 0.40198 2.46479
4 5EOO CIT 0.03845 0.40035 2.64151
5 1GMN IDS SGN IDS SGN IDS 0.01078 0.42959 2.73224
6 2ZPA ACO 0.00006133 0.48281 2.76817
7 2JEV NHQ 0.007482 0.4286 2.87356
8 5FVJ ACO 0.00019 0.44037 3.01205
9 4UA3 COA 0.007173 0.4034 3.09278
10 1I1D 16G 0.0006859 0.44712 3.10559
11 1I1D COA 0.0004649 0.44264 3.10559
12 2ZFN ACO 0.000001379 0.53659 3.47826
13 4U60 SIA GAL NGA 0.003353 0.46012 3.57143
14 4U60 SIA 0.008113 0.4395 3.57143
15 4U60 SIA GAL BGC NGA GAL 0.01808 0.41434 3.57143
16 1KUV CA5 0.0001016 0.48193 3.86473
17 5H86 BCO 0.0006163 0.44452 4.16667
18 4V3I ASP LEU THR ARG PRO 0.0393 0.40154 4.28016
19 1QSR ACO 0.0005388 0.43421 4.32099
20 1CJW COT 0.0003761 0.4534 4.81928
21 4U9W COA 0.0002705 0.44566 4.83092
22 1GEG GLC 0.01065 0.40815 5.07812
23 1NU4 MLA 0.0003859 0.52001 5.15464
24 2CHT TSA 0.01507 0.41847 5.51181
25 1WS1 BB2 0.01149 0.4043 7.05128
26 2Q4V ACO 0.002427 0.4168 7.05882
27 4OB1 BUB 0.03572 0.40161 7.29614
28 3K9U ACO 0.007308 0.42486 7.54717
29 1M4I COA 0.001945 0.4344 7.73481
30 1M4I KAN 0.001945 0.4344 7.73481
31 1M4I PAP 0.001945 0.4344 7.73481
32 2CNT COA 0.003059 0.40944 8.75
33 3TE4 ACO 0.002135 0.41185 8.83721
34 2WBV SIA 0.01997 0.40582 10.0529
35 2ZW5 COA 0.002417 0.41684 10.6312
36 3CZ7 ACO 0.000001781 0.54531 11.2637
37 3PA8 621 0.03371 0.40015 11.4173
38 4KOT CE3 0.004803 0.41866 11.7284
39 4KVX ACO 0.001172 0.42977 12.1795
40 1N13 AG2 0.03478 0.40219 13.4615
41 1QSM ACO 0.000374 0.45012 14.4737
42 1PVC ILE SER GLU VAL 0.02127 0.42179 14.7059
43 4K30 NLG 0.01876 0.4092 21.25
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