Receptor
PDB id Resolution Class Description Source Keywords
4GAH 2.3 Å EC: 3.1.2.20 HUMAN ACYL-COA THIOESTERASES 4 IN COMPLEX WITH UNDECAN-2-ONE INHIBITOR HOMO SAPIENS HOTDOG FOLD ACYL COA HYDROLASE; AKT C-TERMINAL MODULATING PACYL-COA HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CORRELATION OF STRUCTURE AND FUNCTION IN THE HUMAN HOTDOG-FOLD ENZYME HTHEM4. BIOCHEMISTRY V. 51 6490 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0ET A:301;
B:601;
B:602;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Ki = 0.8 uM
937.826 C32 H58 N7 O17 P3 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GAH 2.3 Å EC: 3.1.2.20 HUMAN ACYL-COA THIOESTERASES 4 IN COMPLEX WITH UNDECAN-2-ONE INHIBITOR HOMO SAPIENS HOTDOG FOLD ACYL COA HYDROLASE; AKT C-TERMINAL MODULATING PACYL-COA HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CORRELATION OF STRUCTURE AND FUNCTION IN THE HUMAN HOTDOG-FOLD ENZYME HTHEM4. BIOCHEMISTRY V. 51 6490 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4GAH Ki = 0.8 uM 0ET C32 H58 N7 O17 P3 S CCCCCCCCC[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4GAH Ki = 0.8 uM 0ET C32 H58 N7 O17 P3 S CCCCCCCCC[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4GAH Ki = 0.8 uM 0ET C32 H58 N7 O17 P3 S CCCCCCCCC[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0ET; Similar ligands found: 153
No: Ligand ECFP6 Tc MDL keys Tc
1 0ET 1 1
2 HDC 0.856115 0.977778
3 UOQ 0.842857 1
4 NHW 0.842857 1
5 NHM 0.842857 1
6 MRS 0.836879 0.977778
7 MRR 0.836879 0.977778
8 DCC 0.821429 0.977778
9 MFK 0.821429 0.977778
10 5F9 0.821429 0.977778
11 MYA 0.821429 0.977778
12 ST9 0.821429 0.977778
13 UCC 0.821429 0.977778
14 2CP 0.817518 0.966667
15 CO8 0.814286 0.977778
16 SOP 0.807407 0.977528
17 A1S 0.80292 0.977528
18 CMC 0.801471 0.955556
19 COS 0.796992 0.934066
20 CAO 0.796992 0.923913
21 0T1 0.787879 0.955056
22 8Z2 0.787671 0.967033
23 HXC 0.787234 0.977778
24 FYN 0.786765 0.955056
25 3CP 0.785714 0.955556
26 ACO 0.785185 0.966667
27 4CA 0.780142 0.945055
28 BCO 0.776978 0.955556
29 1VU 0.775362 0.966667
30 3KK 0.773723 0.955556
31 COF 0.77305 0.934783
32 DCA 0.772727 0.955056
33 CS8 0.772414 0.988889
34 COK 0.768116 0.934066
35 OXK 0.768116 0.934066
36 3HC 0.764286 0.944444
37 IVC 0.764286 0.944444
38 CIC 0.763889 0.955556
39 CO6 0.76259 0.955556
40 COA 0.761194 0.955056
41 30N 0.757353 0.876289
42 AMX 0.757353 0.94382
43 2MC 0.757143 0.914894
44 CMX 0.751825 0.933333
45 MLC 0.751773 0.934066
46 1HE 0.751773 0.956044
47 HGG 0.748252 0.934066
48 0FQ 0.746575 0.955556
49 4CO 0.746575 0.945055
50 COO 0.746479 0.934066
51 MCA 0.746479 0.945055
52 CAA 0.746479 0.944444
53 FCX 0.746377 0.903226
54 FAM 0.746377 0.913043
55 ETB 0.746269 0.922222
56 MCD 0.742857 0.955556
57 01A 0.741497 0.914894
58 YXS 0.741259 0.868687
59 YXR 0.741259 0.868687
60 MC4 0.741259 0.905263
61 SCA 0.741259 0.934066
62 HAX 0.741007 0.913043
63 SCO 0.73913 0.933333
64 HFQ 0.738255 0.934783
65 GRA 0.737931 0.934066
66 NMX 0.737589 0.865979
67 IRC 0.736111 0.944444
68 KFV 0.736111 0.877551
69 BYC 0.736111 0.934066
70 COW 0.736111 0.923913
71 1GZ 0.736111 0.923913
72 2KQ 0.736111 0.956044
73 TGC 0.732877 0.945055
74 SCD 0.732394 0.933333
75 CAJ 0.732394 0.955556
76 BCA 0.731034 0.923913
77 FAQ 0.731034 0.934066
78 YZS 0.730496 0.868687
79 KGP 0.730496 0.868687
80 CA6 0.730496 0.907216
81 NHQ 0.730263 0.966292
82 01K 0.727273 0.977528
83 YNC 0.721854 0.923913
84 1CZ 0.716216 0.923913
85 2NE 0.716216 0.913979
86 KGA 0.712329 0.867347
87 KGJ 0.703448 0.876289
88 WCA 0.701987 0.913979
89 1CV 0.701987 0.934066
90 CA8 0.70068 0.85
91 J5H 0.699346 0.934066
92 SO5 0.69863 0.86
93 YE1 0.69863 0.923077
94 LCV 0.69863 0.86
95 93P 0.697531 0.945055
96 4KX 0.697368 0.904255
97 CA3 0.691824 0.955556
98 COT 0.689873 0.955556
99 DAK 0.688312 0.924731
100 S0N 0.682119 0.913043
101 1HA 0.677215 0.913979
102 93M 0.676647 0.945055
103 F8G 0.66875 0.915789
104 CA5 0.660606 0.914894
105 CCQ 0.660131 0.935484
106 7L1 0.655172 0.966667
107 RMW 0.650602 0.913979
108 UCA 0.646707 0.956044
109 CO7 0.631579 0.934066
110 MYR COA 0.630573 0.945055
111 PLM COA 0.630573 0.945055
112 DKA COA 0.630573 0.945055
113 X90 COA 0.630573 0.945055
114 EO3 COA 0.630573 0.945055
115 DAO COA 0.630573 0.945055
116 DCR COA 0.630573 0.945055
117 N9V 0.628205 0.903226
118 COD 0.619718 0.94382
119 6NA COA 0.601266 0.945055
120 4BN 0.593407 0.915789
121 5TW 0.593407 0.915789
122 OXT 0.59116 0.915789
123 BUA COA 0.589744 0.923077
124 COA FLC 0.569536 0.922222
125 JBT 0.569149 0.896907
126 BSJ 0.562842 0.924731
127 HMG 0.548781 0.902174
128 ASP ASP ASP ILE NH2 CMC 0.545455 0.934066
129 PAP 0.51145 0.775281
130 ACE SER ASP ALY THR NH2 COA 0.510526 0.934066
131 MET VAL ASN ALA CMC 0.492147 0.934066
132 SFC 0.485714 0.934783
133 RFC 0.485714 0.934783
134 PPS 0.467153 0.721649
135 A3P 0.465649 0.764045
136 0WD 0.464968 0.755319
137 ACE MET LEU GLY PRO NH2 COA 0.460784 0.934066
138 5AD NJS 0.456522 0.875
139 1ZZ 0.455172 0.866667
140 S2N 0.440559 0.67033
141 OMR 0.43871 0.877778
142 PUA 0.424242 0.784946
143 3AM 0.419847 0.752809
144 YLB 0.417722 0.888889
145 PTJ 0.416107 0.833333
146 UBG 0.414365 0.808511
147 A22 0.413793 0.777778
148 9BG 0.41358 0.755319
149 MYR AMP 0.413333 0.846154
150 5SV 0.410959 0.853933
151 MDE 0.410256 0.956522
152 YLP 0.407643 0.888889
153 ATR 0.404255 0.764045
Similar Ligands (3D)
Ligand no: 1; Ligand: 0ET; 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 : 4GAH; Ligand: 0ET; 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: 4gah.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4GAH; Ligand: 0ET; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4gah.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3BJK CIT None
Pocket No.: 3; Query (leader) PDB : 4GAH; Ligand: 0ET; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4gah.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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