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 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(=....
70% Homology Family (4)
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(=....
50% Homology Family (7)
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 5ZAI - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 5DTW Kd = 3.5 uM 5F9 C41 H74 N7 O17 P3 S CCCCCCCCCC....
7 5JBX - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAK; Similar ligands found: 121
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 IVC 0.755245 0.955556
16 3HC 0.755245 0.955556
17 BCO 0.755245 0.945055
18 MLC 0.755245 0.945055
19 1HE 0.755245 0.967033
20 8Z2 0.754967 0.935484
21 BYC 0.751724 0.966667
22 CAA 0.75 0.955556
23 MCA 0.75 0.934783
24 30N 0.748201 0.867347
25 BCA 0.746575 0.956044
26 SOP 0.746479 0.945055
27 MC4 0.744828 0.915789
28 SCA 0.744828 0.945055
29 CMC 0.741259 0.945055
30 IRC 0.739726 0.955556
31 COW 0.739726 0.956044
32 3CP 0.739726 0.945055
33 HGG 0.739726 0.945055
34 COA 0.73913 0.944444
35 0T1 0.73913 0.923077
36 DCA 0.737226 0.902174
37 ETB 0.737226 0.891304
38 FAQ 0.734694 0.966667
39 A1S 0.731034 0.945055
40 GRA 0.72973 0.945055
41 HXC 0.72973 0.924731
42 TGC 0.724832 0.956044
43 AMX 0.723404 0.933333
44 2CP 0.721088 0.934783
45 HAX 0.72028 0.903226
46 2NE 0.72 0.945652
47 1CZ 0.72 0.934783
48 CO8 0.72 0.924731
49 MRS 0.718954 0.924731
50 MRR 0.718954 0.924731
51 CMX 0.71831 0.923077
52 SCO 0.71831 0.923077
53 CS8 0.717105 0.935484
54 2KQ 0.716216 0.924731
55 COF 0.716216 0.924731
56 5F9 0.715232 0.924731
57 UCC 0.715232 0.924731
58 MFK 0.715232 0.924731
59 MYA 0.715232 0.924731
60 DCC 0.715232 0.924731
61 ST9 0.715232 0.924731
62 FAM 0.713287 0.903226
63 FCX 0.713287 0.893617
64 4KX 0.712418 0.956522
65 4CA 0.711409 0.956044
66 CIC 0.708609 0.945055
67 0FQ 0.703947 0.966667
68 4CO 0.703947 0.956044
69 YNC 0.703226 0.956044
70 CO7 0.702703 0.966667
71 HDC 0.701299 0.924731
72 SCD 0.70068 0.923077
73 01A 0.699346 0.925532
74 MCD 0.69863 0.903226
75 CA6 0.69863 0.878788
76 1CV 0.694805 0.945055
77 NMX 0.693878 0.857143
78 CAJ 0.689189 0.903226
79 0ET 0.688312 0.924731
80 YE1 0.68 0.934066
81 UOQ 0.679487 0.924731
82 NHW 0.679487 0.924731
83 NHM 0.679487 0.924731
84 HFQ 0.675159 0.945652
85 CA8 0.671053 0.878788
86 1HA 0.670807 0.945652
87 S0N 0.664516 0.923913
88 F8G 0.662577 0.926316
89 7L1 0.659864 0.934783
90 NHQ 0.658385 0.955556
91 CA3 0.654545 0.966667
92 CCQ 0.653846 0.946237
93 COT 0.652439 0.966667
94 UCA 0.650888 0.945652
95 01K 0.646341 0.945055
96 CA5 0.625731 0.925532
97 93P 0.622093 0.956044
98 COD 0.60274 0.933333
99 93M 0.595506 0.956044
100 4BN 0.589189 0.926316
101 5TW 0.589189 0.926316
102 OXT 0.578378 0.90625
103 JBT 0.565445 0.887755
104 HMG 0.563636 0.913043
105 COA PLM 0.556886 0.893617
106 PLM COA 0.556886 0.893617
107 BSJ 0.550802 0.935484
108 ASP ASP ASP ILE CMC NH2 0.516484 0.903226
109 PAP 0.496296 0.766667
110 191 0.491124 0.86
111 SFC 0.483146 0.945652
112 RFC 0.483146 0.945652
113 PPS 0.47482 0.714286
114 ACE SER ASP ALY THR NH2 COA 0.469697 0.903226
115 A3P 0.451852 0.755556
116 0WD 0.444444 0.784946
117 PTJ 0.414474 0.824176
118 PAJ 0.406667 0.835165
119 PUA 0.405882 0.815217
120 A22 0.402685 0.788889
121 MDE 0.40201 0.925532
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: 1
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
Pocket No.: 2; Query (leader) PDB : 1DUB; Ligand: CAA; 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: 1dub.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1DUB; Ligand: CAA; 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: 1dub.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1DUB; Ligand: CAA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1dub.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1DUB; Ligand: CAA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1dub.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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