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
Ligand no: 1; Ligand: 0ET; Similar ligands found: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 0ET 1 1
2 HDC 0.856115 0.977778
3 NHW 0.842857 1
4 UOQ 0.842857 1
5 NHM 0.842857 1
6 MRR 0.836879 0.977778
7 MRS 0.836879 0.977778
8 MFK 0.821429 0.977778
9 DCC 0.821429 0.977778
10 ST9 0.821429 0.977778
11 UCC 0.821429 0.977778
12 5F9 0.821429 0.977778
13 MYA 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 OXK 0.768116 0.934066
35 COK 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 1HE 0.751773 0.956044
46 MLC 0.751773 0.934066
47 HGG 0.748252 0.934066
48 4CO 0.746575 0.945055
49 0FQ 0.746575 0.955556
50 CAA 0.746479 0.944444
51 COO 0.746479 0.934066
52 MCA 0.746479 0.945055
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 SCA 0.741259 0.934066
59 YXS 0.741259 0.868687
60 MC4 0.741259 0.905263
61 YXR 0.741259 0.868687
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 KFV 0.736111 0.877551
68 BYC 0.736111 0.934066
69 1GZ 0.736111 0.923913
70 2KQ 0.736111 0.956044
71 IRC 0.736111 0.944444
72 COW 0.736111 0.923913
73 TGC 0.732877 0.945055
74 CAJ 0.732394 0.955556
75 SCD 0.732394 0.933333
76 FAQ 0.731034 0.934066
77 BCA 0.731034 0.923913
78 CA6 0.730496 0.907216
79 YZS 0.730496 0.868687
80 KGP 0.730496 0.868687
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 1CV 0.701987 0.934066
89 WCA 0.701987 0.913979
90 CA8 0.70068 0.85
91 J5H 0.699346 0.934066
92 YE1 0.69863 0.923077
93 SO5 0.69863 0.86
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 UCA 0.646707 0.956044
108 CO7 0.631579 0.934066
109 COA PLM 0.630573 0.945055
110 PLM COA 0.630573 0.945055
111 N9V 0.628205 0.903226
112 COD 0.619718 0.94382
113 5TW 0.593407 0.915789
114 4BN 0.593407 0.915789
115 OXT 0.59116 0.915789
116 COA FLC 0.569536 0.922222
117 JBT 0.569149 0.896907
118 BSJ 0.562842 0.924731
119 HMG 0.548781 0.902174
120 ASP ASP ASP ILE CMC NH2 0.545455 0.934066
121 PAP 0.51145 0.775281
122 ACE SER ASP ALY THR NH2 COA 0.510526 0.934066
123 SFC 0.485714 0.934783
124 RFC 0.485714 0.934783
125 191 0.47619 0.868687
126 PPS 0.467153 0.721649
127 A3P 0.465649 0.764045
128 0WD 0.464968 0.755319
129 1ZZ 0.455172 0.866667
130 S2N 0.440559 0.67033
131 OMR 0.43871 0.877778
132 PUA 0.424242 0.784946
133 3AM 0.419847 0.752809
134 YLB 0.417722 0.888889
135 PTJ 0.416107 0.833333
136 A22 0.413793 0.777778
137 9BG 0.41358 0.755319
138 MYR AMP 0.413333 0.846154
139 5SV 0.410959 0.853933
140 MDE 0.410256 0.956522
141 YLP 0.407643 0.888889
142 ATR 0.404255 0.764045
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
APoc FAQ
Feedback