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: 129
No: Ligand ECFP6 Tc MDL keys Tc
1 0ET 1 1
2 HDC 0.856115 0.977778
3 NHM 0.842857 1
4 NHW 0.842857 1
5 UOQ 0.842857 1
6 MRS 0.836879 0.977778
7 MRR 0.836879 0.977778
8 UCC 0.821429 0.977778
9 ST9 0.821429 0.977778
10 5F9 0.821429 0.977778
11 DCC 0.821429 0.977778
12 MFK 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 AMX 0.757353 0.94382
42 30N 0.757353 0.876289
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 COO 0.746479 0.934066
51 CAA 0.746479 0.944444
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 MC4 0.741259 0.905263
60 HAX 0.741007 0.913043
61 SCO 0.73913 0.933333
62 HFQ 0.738255 0.934783
63 GRA 0.737931 0.934066
64 NMX 0.737589 0.865979
65 BYC 0.736111 0.934066
66 2KQ 0.736111 0.956044
67 IRC 0.736111 0.944444
68 1GZ 0.736111 0.923913
69 COW 0.736111 0.923913
70 TGC 0.732877 0.945055
71 CAJ 0.732394 0.955556
72 SCD 0.732394 0.933333
73 FAQ 0.731034 0.934066
74 BCA 0.731034 0.923913
75 CA6 0.730496 0.907216
76 NHQ 0.730263 0.966292
77 01K 0.727273 0.977528
78 YNC 0.721854 0.923913
79 1CZ 0.716216 0.923913
80 2NE 0.716216 0.913979
81 WCA 0.701987 0.913979
82 1CV 0.701987 0.934066
83 CA8 0.70068 0.85
84 YE1 0.69863 0.923077
85 93P 0.697531 0.945055
86 4KX 0.697368 0.904255
87 CA3 0.691824 0.955556
88 COT 0.689873 0.955556
89 DAK 0.688312 0.924731
90 S0N 0.682119 0.913043
91 1HA 0.677215 0.913979
92 93M 0.676647 0.945055
93 F8G 0.66875 0.915789
94 CA5 0.660606 0.914894
95 CCQ 0.660131 0.935484
96 7L1 0.655172 0.966667
97 UCA 0.646707 0.956044
98 CO7 0.631579 0.934066
99 COA PLM 0.630573 0.945055
100 PLM COA 0.630573 0.945055
101 COD 0.619718 0.94382
102 5TW 0.593407 0.915789
103 4BN 0.593407 0.915789
104 OXT 0.59116 0.915789
105 JBT 0.569149 0.896907
106 BSJ 0.562842 0.924731
107 HMG 0.548781 0.902174
108 ASP ASP ASP ILE CMC NH2 0.545455 0.934066
109 PAP 0.51145 0.775281
110 ACE SER ASP ALY THR NH2 COA 0.510526 0.934066
111 SFC 0.485714 0.934783
112 RFC 0.485714 0.934783
113 191 0.47619 0.868687
114 PPS 0.467153 0.721649
115 A3P 0.465649 0.764045
116 0WD 0.464968 0.755319
117 1ZZ 0.455172 0.866667
118 S2N 0.440559 0.67033
119 OMR 0.43871 0.877778
120 PUA 0.424242 0.784946
121 3AM 0.419847 0.752809
122 YLB 0.417722 0.888889
123 PTJ 0.416107 0.833333
124 A22 0.413793 0.777778
125 MYR AMP 0.413333 0.846154
126 5SV 0.410959 0.853933
127 MDE 0.410256 0.956522
128 YLP 0.407643 0.888889
129 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4gah.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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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