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 (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(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAK; Similar ligands found: 119
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 CO6 0.765957 0.945055
11 1VU 0.765957 0.934783
12 FYN 0.764286 0.944444
13 2MC 0.760563 0.925532
14 COK 0.758865 0.923913
15 1HE 0.755245 0.967033
16 3HC 0.755245 0.955556
17 BCO 0.755245 0.945055
18 IVC 0.755245 0.955556
19 MLC 0.755245 0.945055
20 8Z2 0.754967 0.935484
21 BYC 0.751724 0.966667
22 MCA 0.75 0.934783
23 CAA 0.75 0.955556
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 COW 0.739726 0.956044
31 3CP 0.739726 0.945055
32 HGG 0.739726 0.945055
33 IRC 0.739726 0.955556
34 0T1 0.73913 0.923077
35 COA 0.73913 0.944444
36 ETB 0.737226 0.891304
37 DCA 0.737226 0.902174
38 FAQ 0.734694 0.966667
39 A1S 0.731034 0.945055
40 HXC 0.72973 0.924731
41 GRA 0.72973 0.945055
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 1CZ 0.72 0.934783
47 2NE 0.72 0.945652
48 CO8 0.72 0.924731
49 MRR 0.718954 0.924731
50 MRS 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 MYA 0.715232 0.924731
57 ST9 0.715232 0.924731
58 MFK 0.715232 0.924731
59 UCC 0.715232 0.924731
60 5F9 0.715232 0.924731
61 DCC 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 4CO 0.703947 0.956044
68 0FQ 0.703947 0.966667
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 NHQ 0.658385 0.955556
89 CA3 0.654545 0.966667
90 CCQ 0.653846 0.946237
91 COT 0.652439 0.966667
92 UCA 0.650888 0.945652
93 01K 0.646341 0.945055
94 CA5 0.625731 0.925532
95 93P 0.622093 0.956044
96 COD 0.60274 0.933333
97 93M 0.595506 0.956044
98 5TW 0.589189 0.926316
99 4BN 0.589189 0.926316
100 OXT 0.578378 0.90625
101 JBT 0.565445 0.887755
102 HMG 0.563636 0.913043
103 COA PLM 0.556886 0.893617
104 COA MYR 0.556886 0.893617
105 PLM COA 0.556886 0.893617
106 BSJ 0.550802 0.935484
107 PAP 0.496296 0.766667
108 191 0.491124 0.86
109 RFC 0.483146 0.945652
110 SFC 0.483146 0.945652
111 PPS 0.47482 0.714286
112 ACE SER ASP ALY THR NH2 COA 0.472637 0.903226
113 A3P 0.451852 0.755556
114 0WD 0.444444 0.784946
115 PTJ 0.414474 0.824176
116 PAJ 0.406667 0.835165
117 PUA 0.405882 0.815217
118 A22 0.402685 0.788889
119 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1dub.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1DUB; Ligand: CAA; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 1dub.bio1) has 60 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3X01 AMP 0.01221 0.45934 1.91571
2 1T9D PYD 0.04861 0.41204 3.44828
3 1W2D ADP 0.04817 0.41555 3.83142
4 5FJJ MAN 0.02417 0.42063 4.21456
5 2NP9 YE1 0.000001488 0.41059 34.8659
6 4IZC 1GZ 0.0000004242 0.41624 35.6322
7 4QIJ 1HA 0.0008029 0.40522 47.1264
8 4I4Z 2NE 0.000001684 0.56931 49.0421
9 5JBX COA 0.000000009551 0.40244 49.4253
Pocket No.: 3; Query (leader) PDB : 1DUB; Ligand: CAA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1DUB; Ligand: CAA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1DUB; Ligand: CAA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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