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: 127
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 MFK 0.821429 0.977778
9 5F9 0.821429 0.977778
10 UCC 0.821429 0.977778
11 DCC 0.821429 0.977778
12 ST9 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 CAO 0.796992 0.923913
20 COS 0.796992 0.934066
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 IVC 0.764286 0.944444
37 3HC 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 4CO 0.746575 0.945055
49 0FQ 0.746575 0.955556
50 MCA 0.746479 0.945055
51 CAA 0.746479 0.944444
52 COO 0.746479 0.934066
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 MC4 0.741259 0.905263
59 SCA 0.741259 0.934066
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 1GZ 0.736111 0.923913
66 2KQ 0.736111 0.956044
67 BYC 0.736111 0.934066
68 IRC 0.736111 0.944444
69 COW 0.736111 0.923913
70 TGC 0.732877 0.945055
71 SCD 0.732394 0.933333
72 CAJ 0.732394 0.955556
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 2NE 0.716216 0.913979
80 1CZ 0.716216 0.923913
81 1CV 0.701987 0.934066
82 WCA 0.701987 0.913979
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 CA5 0.660606 0.914894
94 CCQ 0.660131 0.935484
95 UCA 0.646707 0.956044
96 CO7 0.631579 0.934066
97 PLM COA 0.630573 0.945055
98 COA MYR 0.630573 0.945055
99 COA PLM 0.630573 0.945055
100 COD 0.619718 0.94382
101 4BN 0.593407 0.915789
102 5TW 0.593407 0.915789
103 OXT 0.59116 0.915789
104 JBT 0.569149 0.896907
105 BSJ 0.562842 0.924731
106 HMG 0.548781 0.902174
107 PAP 0.51145 0.775281
108 ACE SER ASP ALY THR NH2 COA 0.505155 0.934066
109 RFC 0.485714 0.934783
110 SFC 0.485714 0.934783
111 191 0.47619 0.868687
112 PPS 0.467153 0.721649
113 A3P 0.465649 0.764045
114 0WD 0.464968 0.755319
115 1ZZ 0.455172 0.866667
116 S2N 0.440559 0.67033
117 OMR 0.43871 0.877778
118 PUA 0.424242 0.784946
119 3AM 0.419847 0.752809
120 YLB 0.417722 0.888889
121 PTJ 0.416107 0.833333
122 A22 0.413793 0.777778
123 MYR AMP 0.413333 0.846154
124 5SV 0.410959 0.853933
125 MDE 0.410256 0.956522
126 YLP 0.407643 0.888889
127 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: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4GAH; Ligand: 0ET; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4GAH; Ligand: 0ET; Similar sites found: 31
This union binding pocket(no: 3) in the query (biounit: 4gah.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BJK CIT 0.0000001959 0.58568 None
2 4OWK NGA 0.008547 0.43894 None
3 3KV8 FAH 0.00328 0.43689 None
4 1PTR PRB 0.025 0.41542 None
5 3AJ6 NGA 0.02503 0.41492 None
6 4WQQ MAN 0.03421 0.4024 1.41844
7 4OUJ LBT 0.007068 0.45364 3.34928
8 4CQK PIO 0.0307 0.40529 4.25532
9 3SHR CMP 0.01505 0.41286 4.34783
10 4XBA GMP 0.01575 0.40801 4.5
11 5NJI 8Z2 0.000107 0.45797 5.26316
12 3ALT MLB 0.0337 0.41356 5.73248
13 1VBO MAN MAN MAN 0.02947 0.40353 6.04027
14 2MSB NAG BMA MAN MAN MAN MAN MAN 0.02073 0.41533 6.08696
15 4MZQ 1VU 0.000001326 0.49996 6.25
16 4OFG PCG 0.01053 0.41653 6.25
17 4M20 COA 0.0002392 0.44126 6.29921
18 3PNA CMP 0.01965 0.41105 6.49351
19 3LKF PC 0.04101 0.40354 7.17703
20 1PN4 HDC 0.00003908 0.47492 7.6555
21 4R4U COA 0.0002963 0.4667 7.6555
22 4K4D HFQ 0.000007418 0.48304 8.0292
23 1WN3 HXC 0.00003502 0.48776 8.08823
24 4MOB COA 0.0005669 0.43135 8.13397
25 4KU7 PCG 0.01976 0.40319 8.49673
26 4WNB 4BN 0.004383 0.42291 9.09091
27 2CYE COA 0.00000002605 0.58239 9.77444
28 2V1O COA 0.000003832 0.52137 10.596
29 4K49 HFQ 0.00002462 0.50196 13.9706
30 4ZRB COA 0.000003123 0.47688 17.5182
31 3F5O UOC COA 0.00008185 0.47071 44.5946
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