Receptor
PDB id Resolution Class Description Source Keywords
5TRL 2.3 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF HUMAN GCN5 HISTONE ACETYLTRANSFERASE DO HOMO SAPIENS APO TRANSFERASE
Ref.: KAT2A COUPLED WITH THE ALPHA-KGDH COMPLEX ACTS AS A H3 SUCCINYLTRANSFERASE. NATURE V. 552 273 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SCA D:701;
G:701;
H:701;
E:701;
A:701;
B:701;
F:701;
C:701;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
867.607 C25 H40 N7 O19 P3 S CC(C)...
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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 64 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 35 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 25 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 (2D)
Ligand no: 1; Ligand: SCA; Similar ligands found: 166
No: Ligand ECFP6 Tc MDL keys Tc
1 SCA 1 1
2 GRA 0.899225 1
3 1HE 0.889764 0.955556
4 BCO 0.889764 0.977273
5 MLC 0.889764 1
6 1VU 0.874016 0.966292
7 HGG 0.869231 1
8 3HC 0.860465 0.988506
9 IVC 0.860465 0.988506
10 ACO 0.857143 0.966292
11 HXC 0.856061 0.955556
12 CAA 0.853846 0.988506
13 OXK 0.851562 1
14 TGC 0.849624 0.988636
15 3KK 0.84375 0.977273
16 CO8 0.843284 0.955556
17 COS 0.84127 0.955056
18 CAO 0.84127 0.944444
19 MFK 0.837037 0.955556
20 MYA 0.837037 0.955556
21 5F9 0.837037 0.955556
22 DCC 0.837037 0.955556
23 ST9 0.837037 0.955556
24 UCC 0.837037 0.955556
25 SCO 0.834646 0.977012
26 FAQ 0.834586 0.977273
27 CMC 0.830769 0.977273
28 CO6 0.830769 0.977273
29 MCA 0.825758 0.988636
30 2MC 0.824427 0.934783
31 CMX 0.820312 0.977012
32 FYN 0.815385 0.977012
33 3CP 0.813433 0.977273
34 30N 0.8125 0.894737
35 COO 0.81203 0.977273
36 SCD 0.810606 0.977012
37 SOP 0.80916 0.955056
38 COK 0.80916 0.955056
39 BCA 0.807407 0.966292
40 YNC 0.807143 0.966292
41 MC4 0.80597 0.924731
42 YXS 0.80597 0.886598
43 YXR 0.80597 0.886598
44 COA 0.80315 0.977012
45 0T1 0.80315 0.954545
46 1CZ 0.80292 0.988636
47 DCA 0.801587 0.932584
48 BYC 0.8 0.977273
49 2KQ 0.8 0.977528
50 1GZ 0.8 0.966292
51 COF 0.8 0.934066
52 KFV 0.8 0.895833
53 IRC 0.8 0.988506
54 COW 0.8 0.966292
55 CS8 0.798561 0.945055
56 HDC 0.792857 0.955556
57 2CP 0.792593 0.966292
58 A1S 0.791045 0.955056
59 ETB 0.787402 0.9
60 FCX 0.78626 0.944444
61 AMX 0.784615 0.965517
62 MCD 0.781955 0.955056
63 CIC 0.776978 0.977273
64 2NE 0.776978 0.955556
65 FAM 0.772727 0.933333
66 4CA 0.768116 0.944444
67 HAX 0.766917 0.933333
68 WCA 0.760563 0.955556
69 1CV 0.760563 1
70 4CO 0.758865 0.944444
71 0FQ 0.758865 0.955056
72 CAJ 0.757353 0.955056
73 CA6 0.755556 0.867347
74 KGP 0.755556 0.886598
75 YZS 0.755556 0.886598
76 4KX 0.755245 0.945055
77 01A 0.753521 0.913979
78 MRR 0.75 0.955556
79 NMX 0.75 0.884211
80 MRS 0.75 0.955556
81 J5H 0.744828 0.977273
82 DAK 0.744828 0.945055
83 0ET 0.741259 0.934066
84 8Z2 0.739726 0.945055
85 CCQ 0.739437 0.934783
86 S0N 0.739437 0.955056
87 KGJ 0.73913 0.875
88 LCV 0.733813 0.896907
89 YE1 0.733813 0.94382
90 SO5 0.733813 0.896907
91 NHM 0.731034 0.934066
92 UOQ 0.731034 0.934066
93 NHW 0.731034 0.934066
94 UCA 0.729032 0.955556
95 HFQ 0.726027 0.934066
96 CA8 0.723404 0.886598
97 KGA 0.723404 0.885417
98 F8G 0.721854 0.935484
99 1HA 0.72 0.955556
100 NHQ 0.718121 0.965909
101 COT 0.710526 0.955056
102 01K 0.703947 0.955056
103 7L1 0.70073 0.966292
104 CA3 0.690323 0.955056
105 CA5 0.679245 0.913979
106 BUA COA 0.673611 0.94382
107 CO7 0.673611 0.977273
108 RMW 0.66875 0.955556
109 93P 0.664596 0.966292
110 93M 0.654545 0.966292
111 COD 0.651852 0.965517
112 6NA COA 0.651007 0.923077
113 N9V 0.646667 0.944444
114 X90 COA 0.638158 0.923077
115 DCR COA 0.638158 0.923077
116 EO3 COA 0.638158 0.923077
117 DAO COA 0.638158 0.923077
118 DKA COA 0.638158 0.923077
119 PLM COA 0.638158 0.923077
120 MYR COA 0.638158 0.923077
121 HMG 0.625 0.965909
122 4BN 0.617143 0.914894
123 5TW 0.617143 0.914894
124 OXT 0.614943 0.914894
125 JBT 0.6 0.915789
126 COA FLC 0.597222 0.943182
127 BSJ 0.585227 0.945055
128 ASP ASP ASP ILE NH2 CMC 0.558824 0.933333
129 PAP 0.540323 0.793103
130 RFC 0.505952 0.955556
131 SFC 0.505952 0.955556
132 PPS 0.503876 0.736842
133 MET VAL ASN ALA CMC 0.502703 0.912088
134 ACE SER ASP ALY THR NH2 COA 0.497326 0.933333
135 A3P 0.491935 0.781609
136 0WD 0.476821 0.771739
137 ACE MET LEU GLY PRO NH2 COA 0.469697 0.912088
138 5AD NJS 0.458101 0.934783
139 PTJ 0.43662 0.873563
140 3AM 0.432 0.770115
141 AGS 0.425373 0.808989
142 PUA 0.425 0.802198
143 A22 0.42446 0.795455
144 A2D 0.418605 0.784091
145 PAJ 0.41844 0.885057
146 HQG 0.417266 0.816092
147 3OD 0.416667 0.827586
148 ATR 0.414815 0.781609
149 UBG 0.414773 0.826087
150 9BG 0.414013 0.771739
151 NA7 0.412587 0.83908
152 BA3 0.412214 0.784091
153 HEJ 0.410448 0.804598
154 ATP 0.410448 0.804598
155 B4P 0.409091 0.784091
156 ADP 0.409091 0.804598
157 AP5 0.409091 0.784091
158 48N 0.407895 0.811111
159 5FA 0.407407 0.804598
160 AQP 0.407407 0.804598
161 A2R 0.407143 0.816092
162 8LE 0.405797 0.850575
163 NJP 0.405063 0.788889
164 OAD 0.402778 0.827586
165 WAQ 0.4 0.862069
166 J4G 0.4 0.850575
Similar Ligands (3D)
Ligand no: 1; Ligand: SCA; 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 : 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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