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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: 100
This union binding pocket(no: 1) in the query (biounit: 4gah.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3QMN COA None
2 1V2X SAM 1.03093
3 4J4V SVR 1.43541
4 1OFU GDP 1.91388
5 1CMC SAM 1.92308
6 5W8E SXZ 2.39234
7 5W8E ADE 2.39234
8 1MI3 NAD 2.39234
9 4CNG SAH 2.39234
10 4EA7 COA 2.39234
11 4EA7 JB2 2.39234
12 1YQZ FAD 2.39234
13 3WCS MAN NAG GAL 2.39234
14 5E4R NAP 2.39234
15 3WCS MAN NAG 2.39234
16 5NTP 98E 2.87081
17 3NTD FAD 2.87081
18 5GVL PLG 2.87081
19 5GVL GI8 2.87081
20 4CNE SAH 2.87081
21 5AZC PGT 2.87081
22 4NU0 AP5 2.87081
23 5MST FUM 2.87081
24 1VPE ANP 2.87081
25 1FNZ A2G 3.34928
26 6B3A SAM 3.68098
27 1PUA COA 3.68098
28 1QSN COA 3.7037
29 4IGH ORO 3.82775
30 4IGH FMN 3.82775
31 4IGH 1EA 3.82775
32 4IQY AR6 3.82775
33 4OHU NAD 3.82775
34 4OHU 2TK 3.82775
35 4JDR FAD 3.82775
36 4CFP NAG AMU NAG AMV 3.82775
37 5AHS FAD 3.82775
38 5L95 AMP 3.82775
39 5UAV NDP 3.82775
40 5UAV TFB 3.82775
41 2O4C NAD 3.82775
42 5NDF UDP 3.82775
43 5HC0 NPO 3.82775
44 1WDK N8E 3.82775
45 5NDF LU2 3.82775
46 2FFU UDP 3.82775
47 1CSI OAA 3.82775
48 1CSI CMX 3.82775
49 4WNP 3RJ 3.82775
50 3TWO NDP 3.82775
51 4YV5 SVR 4.09836
52 4J36 FAD 4.30622
53 4EIL FOL 4.30622
54 2R40 EPH 4.30622
55 1MXI SAH 4.375
56 1H9G COA MYR 4.78469
57 2O4N TPV 5.05051
58 3NT6 FAD 5.26316
59 4AUT FAD 5.26316
60 5OCM NAP 5.26316
61 1VM6 NAD 5.26316
62 1NZY BCA 5.74163
63 6F7L FAD 5.74163
64 1JXZ BCA 5.74163
65 6AA8 NAD 5.74163
66 5KJK 6T1 6.2201
67 5KJK SAM 6.2201
68 5JPH COA 6.25
69 4R57 ACO 6.25
70 2QHD DAO 6.55738
71 3WGT FAD 6.69856
72 2GAG NAD 6.69856
73 5EFQ ADP 6.69856
74 5OGX FAD 7.17703
75 3ICT FAD 7.17703
76 3ICR FAD 7.17703
77 3ICS FAD 7.17703
78 4DPL NAP 7.17703
79 1FKB RAP 7.47664
80 3GD8 GOL 7.6555
81 5N6N SUC 7.6555
82 1J78 OLA 7.6555
83 4DP3 MMV 8.13397
84 4DP3 NDP 8.13397
85 5O0X FAD 8.61244
86 6CFC BLG 8.61244
87 1EWJ BLM 8.73016
88 3R5W F42 9.82143
89 2DQA NAG NAG NAG 10.4839
90 5NEA 8V8 10.5263
91 3NTA FAD 11.9617
92 5ZCO PEK 12.5
93 2DYS PEK 12.5
94 2DYR PEK 12.5
95 2P4Y C03 13.3971
96 3GGO NAI 13.8756
97 3GGO ENO 13.8756
98 2G5C NAD 13.8756
99 1GZ4 ATP 16.7464
100 1F7L COA 30.5785
Pocket No.: 2; Query (leader) PDB : 4GAH; Ligand: 0ET; Similar sites found with APoc: 87
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
2 3KV8 FAH None
3 4OWK NGA None
4 1PTR PRB None
5 5Z3I ADE 1.43541
6 4ZTE 4RL 1.91388
7 5C8W PCG 2.0979
8 4HZO COA 2.39234
9 3PAK MAN 2.7027
10 3BP1 GUN 2.87081
11 6GW4 CHO 2.87081
12 4Y4V DAL 3.34928
13 4OUJ LBT 3.34928
14 2Z48 NGA 3.34928
15 2Z49 AMG 3.34928
16 5H4S RAM 3.34928
17 2Z3U CRR 3.34928
18 1IBR GNP 3.34928
19 6BT4 KPM 3.46535
20 3CF6 SP1 3.59281
21 1Y7P RIP 3.82775
22 4CQK PIO 4.25532
23 5WHT SIA 4.34783
24 5WHT SIA GAL 4.34783
25 5WHT SIA GAL GLC 4.34783
26 3SHR CMP 4.34783
27 1G1T SIA GAL MAG FUC 4.4586
28 5ARK UMP 4.47761
29 4XBA GMP 4.5
30 3CM2 X23 4.61538
31 1VPM COA 4.73373
32 4WEI GLC GAL 4.78469
33 5LX9 OLB 4.78469
34 5NJI 8Z2 5.26316
35 4KBA 1QM 5.26316
36 1H5R THM 5.26316
37 1H5S TMP 5.26316
38 1SQL GUN 5.47945
39 3ALT MLB 5.73248
40 1BC5 ACE ASN TRP GLU THR PHE 5.74163
41 6F5W KG1 5.74163
42 1VBO MAN 6.04027
43 2MSB NAG BMA MAN MAN MAN MAN MAN 6.08696
44 4DS0 A2G GAL NAG FUC 6.13497
45 4MZQ 1VU 6.25
46 1Z0N BCD 6.25
47 4OFG PCG 6.25
48 4M20 COA 6.29921
49 3PNA CMP 6.49351
50 1NME 159 6.52174
51 1I1E DM2 6.69856
52 1I1Q TRP 6.77083
53 1PN4 HDC 7.6555
54 4R4U COA 7.6555
55 6EOM ALA LYS 7.6555
56 3WYF GTP 7.6555
57 5UWU GNP 7.6555
58 5UWH GNP 7.6555
59 6CIT GNP 7.6555
60 5DIF GNP 7.6555
61 5DHF GNP 7.6555
62 5UWP GNP 7.6555
63 4K4D HFQ 8.0292
64 1WN3 HXC 8.08823
65 4MOB COA 8.13397
66 2GGX NPJ 8.75
67 4WNB 4BN 9.09091
68 4CVN ADP 9.48905
69 2XG5 EC2 9.56938
70 2XG5 EC5 9.56938
71 1WA5 GTP 9.56938
72 2CYE COA 9.77444
73 3AB4 THR 10.0478
74 4DOO DAO 10.2439
75 2V1O COA 10.596
76 3R35 4CO 10.596
77 1LO8 4CA 11.3475
78 3IWD M2T 11.7647
79 2ZQO NGA 12.3077
80 5D63 FUC GLA GLA 12.4402
81 6MJ7 ARG 12.7273
82 5YW5 ADE 13.4078
83 4K49 HFQ 13.9706
84 4LO6 SIA GAL 14.8325
85 4ZRB COA 17.5182
86 3MYZ TFX 28
87 3F5O UOC COA 44.5946
Pocket No.: 3; Query (leader) PDB : 4GAH; Ligand: 0ET; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 4gah.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3AJ6 NGA None
2 3OCP CMP None
3 4WQQ MAN 1.41844
4 4URS C2E 3.19149
5 5C9P FUC 3.34928
6 1ELI PYC 3.34928
7 3PUN FUC GAL NDG FUC 3.34928
8 2BHZ MAL 4.30622
9 5MUA GAL 4.54545
10 4DDY DN6 5.26316
11 1WRA PC 5.26316
12 1VBO MAN MAN MAN 6.04027
13 3LKF PC 7.17703
14 4KU7 PCG 8.49673
15 3ZW2 NAG GAL FUC 9.1954
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