Receptor
PDB id Resolution Class Description Source Keywords
5H86 2.08 Å EC: 2.3.1.48 HUMAN GCN5 BOUND TO BUTYRYL-COA HOMO SAPIENS GCN5 COENZYME A TRANSFERASE
Ref.: STRUCTURAL BASIS FOR ACYL-GROUP DISCRIMINATION BY H GCN5L2. ACTA CRYSTALLOGR D STRUCT V. 72 841 2016 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BCO A:201;
Valid;
none;
Ki = 5.6 uM
837.624 C25 H42 N7 O17 P3 S CCCC(...
EDO A:202;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5H86 2.08 Å EC: 2.3.1.48 HUMAN GCN5 BOUND TO BUTYRYL-COA HOMO SAPIENS GCN5 COENZYME A TRANSFERASE
Ref.: STRUCTURAL BASIS FOR ACYL-GROUP DISCRIMINATION BY H GCN5L2. ACTA CRYSTALLOGR D STRUCT V. 72 841 2016 BIOL
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 5H84 - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
2 1Z4R - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 5TRL - SCA C25 H40 N7 O19 P3 S CC(C)(CO[P....
4 5H86 Ki = 5.6 uM BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1CM0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1QSR - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 5H84 - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
4 1Z4R - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 5TRL - SCA C25 H40 N7 O19 P3 S CC(C)(CO[P....
6 5H86 Ki = 5.6 uM BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
7 4NSQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1CM0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1QSR - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 5H84 - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
4 1Z4R - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 5TRL - SCA C25 H40 N7 O19 P3 S CC(C)(CO[P....
6 5H86 Ki = 5.6 uM BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
7 4NSQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BCO; Similar ligands found: 150
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 IVC 0.888889 0.988506
7 3HC 0.888889 0.988506
8 CO8 0.884615 0.977528
9 ST9 0.877863 0.977528
10 UCC 0.877863 0.977528
11 5F9 0.877863 0.977528
12 MYA 0.877863 0.977528
13 MFK 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 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 1GZ 0.81203 0.966292
44 BYC 0.81203 0.977273
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 FAM 0.784615 0.933333
62 FCX 0.784615 0.923077
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 UOQ 0.765957 0.955556
72 NHM 0.765957 0.955556
73 NHW 0.765957 0.955556
74 4KX 0.765957 0.945055
75 CIC 0.76259 0.955056
76 CCQ 0.76259 0.934783
77 NMX 0.761194 0.884211
78 0FQ 0.757143 0.955056
79 4CO 0.757143 0.944444
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 F8G 0.72 0.914894
91 COT 0.72 0.955056
92 01K 0.713333 0.955056
93 7L1 0.711111 0.966292
94 CA3 0.699346 0.955056
95 CA5 0.687898 0.913979
96 CO7 0.683099 0.977273
97 COA PLM 0.668919 0.944444
98 PLM COA 0.668919 0.944444
99 93P 0.6625 0.944444
100 COD 0.661654 0.965517
101 93M 0.652439 0.944444
102 4BN 0.643275 0.914894
103 5TW 0.643275 0.914894
104 HMG 0.633333 0.94382
105 OXT 0.612717 0.914894
106 JBT 0.606742 0.895833
107 BSJ 0.573864 0.923913
108 191 0.562092 0.886598
109 ASP ASP ASP ILE CMC NH2 0.556213 0.933333
110 PAP 0.54918 0.793103
111 RFC 0.521212 0.955556
112 SFC 0.521212 0.955556
113 PPS 0.511811 0.736842
114 A3P 0.5 0.781609
115 ACE SER ASP ALY THR NH2 COA 0.494624 0.912088
116 0WD 0.493243 0.771739
117 PSR 0.463415 0.689655
118 PTJ 0.442857 0.852273
119 PUA 0.43949 0.802198
120 3AM 0.439024 0.770115
121 A22 0.430657 0.795455
122 A2D 0.425197 0.784091
123 PAJ 0.42446 0.863636
124 YLB 0.423841 0.909091
125 3OD 0.422535 0.806818
126 MDE 0.42246 0.956044
127 ATR 0.421053 0.781609
128 SAP 0.421053 0.808989
129 AGS 0.421053 0.808989
130 NA7 0.41844 0.83908
131 ADP 0.415385 0.804598
132 A2R 0.413043 0.795455
133 OAD 0.408451 0.806818
134 BA3 0.407692 0.784091
135 HEJ 0.406015 0.804598
136 ATP 0.406015 0.804598
137 AP5 0.40458 0.784091
138 B4P 0.40458 0.784091
139 ADQ 0.404255 0.786517
140 48N 0.403974 0.791209
141 YLP 0.403974 0.88764
142 5FA 0.402985 0.804598
143 APR 0.402985 0.784091
144 AQP 0.402985 0.804598
145 2A5 0.402985 0.827586
146 AR6 0.402985 0.784091
147 1ZZ 0.402778 0.844444
148 ME8 0.402778 0.824176
149 APU 0.402597 0.769231
150 AN2 0.401515 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5H86; Ligand: BCO; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5h86.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5FVJ ACO 7.22892
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