Receptor
PDB id Resolution Class Description Source Keywords
1EY3 2.3 Å EC: 4.2.1.17 STRUCTURE OF ENOYL-COA HYDRATASE COMPLEXED WITH THE SUBSTRATE DAC-COA RATTUS NORVEGICUS BETA-OXIDATION CROTONASE ENOYL-COA HYDRATASE FATTY ACID METABOLISM BETA-ELIMINATION SYN-ADDITION CONCERTED REACTION LYASE
Ref.: STRUCTURAL MECHANISM OF ENOYL-COA HYDRATASE: THREE ATOMS FROM A SINGLE WATER ARE ADDED IN EITHER AN E1CB STEPWISE OR CONCERTED FASHION. BIOCHEMISTRY V. 41 2621 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAK A:500;
B:501;
C:502;
D:503;
E:504;
F:505;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
 submit data
940.745 C32 H47 N8 O17 P3 S CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DUB 2.5 Å EC: 4.2.1.17 2-ENOYL-COA HYDRATASE, DATA COLLECTED AT 100 K, PH 6.5 RATTUS NORVEGICUS BETA-OXIDATION COA CROTONASE ENOYL-COA HYDRATASE FATTY ACID METABOLISM LYASE
Ref.: CRYSTAL STRUCTURE OF ENOYL-COENZYME A (COA) HYDRATASE AT 2.5 ANGSTROMS RESOLUTION: A SPIRAL FOLD DEFINES THE COA-BINDING POCKET. EMBO J. V. 15 5135 1996
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1DUB Ki = 1.6 uM CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
2 1EY3 - DAK C32 H47 N8 O17 P3 S CC(C)(CO[P....
3 1MJ3 - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
4 2DUB - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1DUB Ki = 1.6 uM CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
2 1EY3 - DAK C32 H47 N8 O17 P3 S CC(C)(CO[P....
3 1MJ3 - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
4 2DUB - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1DUB Ki = 1.6 uM CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
2 1EY3 - DAK C32 H47 N8 O17 P3 S CC(C)(CO[P....
3 1MJ3 - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
4 2DUB - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
5 6N95 Ki = 7.5 uM YXR C24 H40 N7 O20 P3 S2 C[C@H](C(=....
6 6N96 Ki = 3.8 uM SO5 C24 H40 N7 O21 P3 S C[C@H](C(=....
7 6N92 Ki = 10.8 uM KFV C24 H38 N8 O19 P3 S CC(=[N+]([....
8 6N97 Ki = 7.1 uM KGP C24 H41 N8 O20 P3 S C[C@H](C(=....
9 6N94 Ki = 19.8 uM KGJ C24 H39 N9 O19 P3 CC(=[N+]([....
10 7BOR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 5ZAI - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 5DTW Kd = 3.5 uM 5F9 C41 H74 N7 O17 P3 S CCCCCCCCCC....
13 5JBX - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DAK; Similar ligands found: 143
No: Ligand ECFP6 Tc MDL keys Tc
1 DAK 1 1
2 WCA 0.891304 0.967033
3 COO 0.826087 0.966667
4 1GZ 0.814286 0.977778
5 ACO 0.788321 0.934783
6 3KK 0.776978 0.945055
7 COS 0.773723 0.923913
8 CAO 0.773723 0.913979
9 OXK 0.771429 0.945055
10 1VU 0.765957 0.934783
11 CO6 0.765957 0.945055
12 FYN 0.764286 0.944444
13 2MC 0.760563 0.925532
14 COK 0.758865 0.923913
15 YXS 0.756944 0.86
16 YXR 0.756944 0.86
17 1HE 0.755245 0.967033
18 3HC 0.755245 0.955556
19 IVC 0.755245 0.955556
20 BCO 0.755245 0.945055
21 MLC 0.755245 0.945055
22 8Z2 0.754967 0.935484
23 KFV 0.751724 0.868687
24 BYC 0.751724 0.966667
25 MCA 0.75 0.934783
26 CAA 0.75 0.955556
27 30N 0.748201 0.867347
28 BCA 0.746575 0.956044
29 SOP 0.746479 0.945055
30 MC4 0.744828 0.915789
31 SCA 0.744828 0.945055
32 CMC 0.741259 0.945055
33 IRC 0.739726 0.955556
34 HGG 0.739726 0.945055
35 3CP 0.739726 0.945055
36 COW 0.739726 0.956044
37 COA 0.73913 0.944444
38 0T1 0.73913 0.923077
39 DCA 0.737226 0.902174
40 ETB 0.737226 0.891304
41 FAQ 0.734694 0.966667
42 A1S 0.731034 0.945055
43 HXC 0.72973 0.924731
44 GRA 0.72973 0.945055
45 TGC 0.724832 0.956044
46 AMX 0.723404 0.933333
47 2CP 0.721088 0.934783
48 HAX 0.72028 0.903226
49 CO8 0.72 0.924731
50 2NE 0.72 0.945652
51 1CZ 0.72 0.934783
52 MRS 0.718954 0.924731
53 MRR 0.718954 0.924731
54 CMX 0.71831 0.923077
55 SCO 0.71831 0.923077
56 CS8 0.717105 0.935484
57 COF 0.716216 0.924731
58 2KQ 0.716216 0.924731
59 DCC 0.715232 0.924731
60 5F9 0.715232 0.924731
61 MFK 0.715232 0.924731
62 UCC 0.715232 0.924731
63 ST9 0.715232 0.924731
64 MYA 0.715232 0.924731
65 FCX 0.713287 0.893617
66 FAM 0.713287 0.903226
67 4KX 0.712418 0.956522
68 4CA 0.711409 0.956044
69 KGP 0.710345 0.86
70 YZS 0.710345 0.86
71 CIC 0.708609 0.945055
72 4CO 0.703947 0.956044
73 0FQ 0.703947 0.966667
74 YNC 0.703226 0.956044
75 J5H 0.703226 0.966667
76 CO7 0.702703 0.966667
77 HDC 0.701299 0.924731
78 SCD 0.70068 0.923077
79 01A 0.699346 0.925532
80 CA6 0.69863 0.878788
81 MCD 0.69863 0.903226
82 1CV 0.694805 0.945055
83 NMX 0.693878 0.857143
84 LCV 0.691275 0.851485
85 SO5 0.691275 0.851485
86 CAJ 0.689189 0.903226
87 0ET 0.688312 0.924731
88 KGJ 0.684564 0.848485
89 YE1 0.68 0.934066
90 NHM 0.679487 0.924731
91 UOQ 0.679487 0.924731
92 NHW 0.679487 0.924731
93 HFQ 0.675159 0.945652
94 CA8 0.671053 0.878788
95 KGA 0.671053 0.84
96 1HA 0.670807 0.945652
97 S0N 0.664516 0.923913
98 F8G 0.662577 0.926316
99 7L1 0.659864 0.934783
100 NHQ 0.658385 0.955556
101 CA3 0.654545 0.966667
102 CCQ 0.653846 0.946237
103 COT 0.652439 0.966667
104 UCA 0.650888 0.945652
105 01K 0.646341 0.945055
106 CA5 0.625731 0.925532
107 N9V 0.622642 0.913979
108 93P 0.622093 0.956044
109 RMW 0.616279 0.967033
110 COD 0.60274 0.933333
111 93M 0.595506 0.956044
112 5TW 0.589189 0.926316
113 4BN 0.589189 0.926316
114 BUA COA 0.584906 0.913043
115 OXT 0.578378 0.90625
116 6NA COA 0.567073 0.893617
117 JBT 0.565445 0.887755
118 COA FLC 0.564935 0.912088
119 HMG 0.563636 0.913043
120 DCR COA 0.556886 0.893617
121 MYR COA 0.556886 0.893617
122 EO3 COA 0.556886 0.893617
123 X90 COA 0.556886 0.893617
124 PLM COA 0.556886 0.893617
125 DAO COA 0.556886 0.893617
126 DKA COA 0.556886 0.893617
127 BSJ 0.550802 0.935484
128 ASP ASP ASP ILE NH2 CMC 0.516484 0.903226
129 PAP 0.496296 0.766667
130 SFC 0.483146 0.945652
131 RFC 0.483146 0.945652
132 5AD NJS 0.478261 0.925532
133 PPS 0.47482 0.714286
134 ACE SER ASP ALY THR NH2 COA 0.469697 0.903226
135 MET VAL ASN ALA CMC 0.459596 0.923913
136 A3P 0.451852 0.755556
137 0WD 0.444444 0.784946
138 ACE MET LEU GLY PRO NH2 COA 0.43128 0.923913
139 PTJ 0.414474 0.824176
140 PAJ 0.406667 0.835165
141 PUA 0.405882 0.815217
142 A22 0.402685 0.788889
143 MDE 0.40201 0.925532
Similar Ligands (3D)
Ligand no: 1; Ligand: DAK; 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 : 1DUB; Ligand: CAA; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 1dub.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 2VSU ACO 45.977
2 2VSU ACO 45.977
3 2VSU ACO 45.977
4 2VSU ACO 45.977
5 2VSU ACO 45.977
Pocket No.: 2; Query (leader) PDB : 1DUB; Ligand: CAA; Similar sites found with APoc: 15
This union binding pocket(no: 2) in the query (biounit: 1dub.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
1 6P5U COA 45.5939
2 6P5U COA 45.5939
3 6P5U COA 45.5939
4 6P5U COA 45.5939
5 6P5U COA 45.5939
6 6P5U COA 45.5939
7 2VSS ACO 45.977
8 2VSU ACO 45.977
9 2VSU ACO 45.977
10 2VSU ACO 45.977
11 2VSU ACO 45.977
12 2VSU ACO 45.977
13 2VSS ACO 45.977
14 2VSS ACO 45.977
15 2VSS ACO 45.977
Pocket No.: 3; Query (leader) PDB : 1DUB; Ligand: CAA; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 1dub.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
1 6P5U COA 45.5939
2 6P5U COA 45.5939
3 6P5U COA 45.5939
4 6P5U COA 45.5939
5 6P5U COA 45.5939
6 6P5U COA 45.5939
7 2VSS ACO 45.977
8 2VSU ACO 45.977
9 2VSU ACO 45.977
10 2VSU ACO 45.977
11 2VSU ACO 45.977
12 2VSU ACO 45.977
13 2VSS ACO 45.977
14 2VSS ACO 45.977
15 2VSS ACO 45.977
Pocket No.: 4; Query (leader) PDB : 1DUB; Ligand: CAA; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 1dub.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2VSU ACO 45.977
2 2VSU ACO 45.977
3 2VSU ACO 45.977
4 2VSU ACO 45.977
5 2VSU ACO 45.977
Pocket No.: 5; Query (leader) PDB : 1DUB; Ligand: CAA; Similar sites found with APoc: 5
This union binding pocket(no: 5) in the query (biounit: 1dub.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2VSU ACO 45.977
2 2VSU ACO 45.977
3 2VSU ACO 45.977
4 2VSU ACO 45.977
5 2VSU ACO 45.977
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