Receptor
PDB id Resolution Class Description Source Keywords
4Y9J 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAENORHABDITIS ELEGANS ACDH-11 IN COMPL C11-COA CAENORHABDITIS ELEGANS ACYL-COA DEHYDROGENASE OXIDOREDUCTASE
Ref.: ACYL-COA DEHYDROGENASE DRIVES HEAT ADAPTATION BY SEQUESTERING FATTY ACIDS CELL V. 161 1152 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:701;
B:701;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
UCC A:702;
B:702;
Valid;
Valid;
none;
none;
submit data
935.81 C32 H56 N7 O17 P3 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Y9J 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAENORHABDITIS ELEGANS ACDH-11 IN COMPL C11-COA CAENORHABDITIS ELEGANS ACYL-COA DEHYDROGENASE OXIDOREDUCTASE
Ref.: ACYL-COA DEHYDROGENASE DRIVES HEAT ADAPTATION BY SEQUESTERING FATTY ACIDS CELL V. 161 1152 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 4Y9J - UCC C32 H56 N7 O17 P3 S CCCCCCCCCC....
2 4Y9L - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 4Y9J - UCC C32 H56 N7 O17 P3 S CCCCCCCCCC....
2 4Y9L - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 6SD8 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4Y9J - UCC C32 H56 N7 O17 P3 S CCCCCCCCCC....
3 4Y9L - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 136
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 SAP 0.484615 0.811765
23 AGS 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 ATP 0.48062 0.851852
27 HEJ 0.48062 0.851852
28 AP5 0.480315 0.875
29 B4P 0.480315 0.875
30 ADP 0.480315 0.851852
31 ANP 0.477273 0.831325
32 5FA 0.476923 0.851852
33 AQP 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AT4 0.465116 0.821429
40 AN2 0.465116 0.841463
41 HQG 0.463235 0.841463
42 AD9 0.462121 0.831325
43 3OD 0.460993 0.876543
44 RBF 0.460938 0.790123
45 FB0 0.460606 0.835165
46 139 0.460526 0.858824
47 AP0 0.46 0.835294
48 A22 0.459854 0.864198
49 ACP 0.458015 0.853659
50 8QN 0.456522 0.864198
51 PRX 0.454545 0.831325
52 A1R 0.453237 0.86747
53 A3R 0.453237 0.86747
54 G3A 0.452055 0.902439
55 T5A 0.45098 0.872093
56 G5P 0.44898 0.902439
57 ATF 0.448529 0.821429
58 50T 0.44697 0.819277
59 OZV 0.446043 0.851852
60 6YZ 0.445255 0.853659
61 ACQ 0.444444 0.853659
62 CNV FAD 0.443182 0.917647
63 PAJ 0.442857 0.847059
64 ADQ 0.442857 0.853659
65 8LE 0.441176 0.855422
66 5AL 0.441176 0.864198
67 CA0 0.439394 0.853659
68 ADX 0.439394 0.775281
69 8LQ 0.438849 0.865854
70 A4P 0.437909 0.831461
71 25L 0.4375 0.864198
72 P33 FDA 0.436464 0.817204
73 KG4 0.43609 0.853659
74 5SV 0.435714 0.793103
75 8LH 0.434783 0.843373
76 OMR 0.434211 0.818182
77 TXE 0.434211 0.890244
78 45A 0.434109 0.829268
79 ABM 0.434109 0.829268
80 AMP 0.433071 0.82716
81 A 0.433071 0.82716
82 4AD 0.432624 0.855422
83 ADJ 0.432258 0.818182
84 B5Y 0.431507 0.878049
85 B5M 0.431507 0.878049
86 BIS 0.430556 0.802326
87 SRA 0.429688 0.788235
88 AFH 0.42953 0.825581
89 NXX 0.427632 0.865854
90 UP5 0.427632 0.878049
91 TXD 0.427632 0.890244
92 6V0 0.427632 0.857143
93 DND 0.427632 0.865854
94 DQV 0.426667 0.8875
95 SRP 0.42446 0.843373
96 PR8 0.423611 0.837209
97 TAT 0.423358 0.821429
98 T99 0.423358 0.821429
99 AMO 0.422535 0.865854
100 FYA 0.42069 0.864198
101 TXA 0.42069 0.865854
102 PTJ 0.42069 0.835294
103 CNA 0.420382 0.865854
104 00A 0.41958 0.823529
105 AHX 0.41958 0.835294
106 MAP 0.41844 0.811765
107 NAI 0.418301 0.845238
108 AU1 0.41791 0.831325
109 AP2 0.416667 0.843373
110 A12 0.416667 0.843373
111 9ZA 0.415493 0.845238
112 9ZD 0.415493 0.845238
113 25A 0.415493 0.851852
114 COD 0.415094 0.842697
115 4TC 0.412903 0.879518
116 APC 0.411765 0.843373
117 ME8 0.410959 0.806818
118 NB8 0.410959 0.835294
119 1ZZ 0.410959 0.806818
120 ADP MG 0.410448 0.82716
121 NAX 0.409091 0.837209
122 4UW 0.409091 0.825581
123 F2R 0.408805 0.850575
124 RBY 0.408759 0.843373
125 ADV 0.408759 0.843373
126 P1H 0.405882 0.818182
127 OOB 0.405594 0.864198
128 A A 0.40411 0.829268
129 LAD 0.40411 0.825581
130 UPA 0.403846 0.86747
131 4UU 0.401316 0.833333
132 GA7 0.401316 0.865854
133 A3D 0.401235 0.876543
134 80F 0.401235 0.808989
135 XAH 0.4 0.806818
136 DLL 0.4 0.864198
Ligand no: 2; Ligand: UCC; Similar ligands found: 149
No: Ligand ECFP6 Tc MDL keys Tc
1 ST9 1 1
2 UCC 1 1
3 5F9 1 1
4 MFK 1 1
5 DCC 1 1
6 MYA 1 1
7 CO8 0.992126 1
8 HXC 0.945736 1
9 BCO 0.877863 0.977528
10 YNC 0.876812 0.945055
11 HDC 0.862319 1
12 GRA 0.859259 0.955556
13 1HE 0.849624 0.956044
14 1VU 0.848485 0.988764
15 SCA 0.837037 0.955556
16 IVC 0.835821 0.966292
17 3HC 0.835821 0.966292
18 MRR 0.829787 1
19 MRS 0.829787 1
20 CS8 0.828571 0.988889
21 NHM 0.822695 0.977778
22 NHW 0.822695 0.977778
23 UOQ 0.822695 0.977778
24 MLC 0.822222 0.955556
25 0ET 0.821429 0.977778
26 8Z2 0.818182 0.988889
27 ACO 0.818182 0.988764
28 HGG 0.817518 0.955556
29 CAA 0.816176 0.966292
30 3KK 0.80597 0.977528
31 COS 0.80303 0.934066
32 CAO 0.80303 0.923913
33 OXK 0.8 0.955556
34 FAQ 0.798561 0.955556
35 CO6 0.794118 0.977528
36 0T1 0.793893 0.955056
37 2MC 0.788321 0.935484
38 TGC 0.787234 0.945055
39 FYN 0.779412 0.955056
40 DCA 0.778626 0.955056
41 COO 0.776978 0.955556
42 MCA 0.776978 0.966667
43 COK 0.773723 0.934066
44 SOP 0.773723 0.955556
45 YXS 0.771429 0.887755
46 MC4 0.771429 0.925532
47 YXR 0.771429 0.887755
48 COA PLM 0.770833 0.966667
49 PLM COA 0.770833 0.966667
50 CMC 0.768116 0.934066
51 COA 0.766917 0.955056
52 COW 0.765957 0.945055
53 IRC 0.765957 0.966292
54 BYC 0.765957 0.955556
55 1GZ 0.765957 0.945055
56 KFV 0.765957 0.896907
57 AMX 0.762963 0.94382
58 30N 0.762963 0.876289
59 CAJ 0.76259 0.955556
60 BCA 0.760563 0.945055
61 CMX 0.757353 0.933333
62 A1S 0.757143 0.955556
63 2NE 0.756944 0.934783
64 3CP 0.753521 0.934066
65 COF 0.753521 0.913979
66 ETB 0.75188 0.922222
67 2CP 0.746479 0.945055
68 HAX 0.746377 0.913043
69 1CZ 0.744828 0.945055
70 SCO 0.744526 0.933333
71 NMX 0.742857 0.865979
72 2KQ 0.741259 0.977778
73 FAM 0.73913 0.913043
74 FCX 0.73913 0.903226
75 SCD 0.737589 0.933333
76 4CA 0.736111 0.923913
77 MCD 0.735714 0.955556
78 CA6 0.735714 0.887755
79 WCA 0.72973 0.934783
80 4KX 0.724832 0.924731
81 KGP 0.723404 0.887755
82 YZS 0.723404 0.887755
83 CIC 0.721088 0.934066
84 CCQ 0.721088 0.935484
85 4CO 0.716216 0.923913
86 0FQ 0.716216 0.934066
87 J5H 0.715232 0.955556
88 DAK 0.715232 0.924731
89 UCA 0.7125 0.977778
90 01A 0.711409 0.894737
91 HFQ 0.708609 0.913979
92 KGJ 0.708333 0.876289
93 1CV 0.706667 0.955556
94 KGA 0.705479 0.867347
95 CA8 0.705479 0.868687
96 YE1 0.703448 0.923077
97 LCV 0.703448 0.878788
98 SO5 0.703448 0.878788
99 1HA 0.703226 0.934783
100 NHQ 0.701299 0.944444
101 S0N 0.697987 0.913043
102 F8G 0.694268 0.93617
103 01K 0.687898 0.955556
104 7L1 0.683099 0.988764
105 CA3 0.675 0.934066
106 COT 0.672956 0.934066
107 CA5 0.664634 0.894737
108 CO7 0.657718 0.955556
109 93P 0.650602 0.923913
110 93M 0.641176 0.923913
111 N9V 0.632258 0.923913
112 COD 0.624114 0.94382
113 5TW 0.605556 0.93617
114 4BN 0.605556 0.93617
115 HMG 0.601266 0.923077
116 JBT 0.597826 0.916667
117 OXT 0.585635 0.93617
118 COA FLC 0.573333 0.922222
119 BSJ 0.548913 0.904255
120 ASP ASP ASP ILE CMC NH2 0.531073 0.913043
121 191 0.524691 0.887755
122 PAP 0.515385 0.775281
123 RFC 0.49711 0.956044
124 SFC 0.49711 0.956044
125 ACE SER ASP ALY THR NH2 COA 0.481865 0.913043
126 PPS 0.481481 0.721649
127 A3P 0.469231 0.764045
128 1ZZ 0.468531 0.866667
129 0WD 0.467949 0.755319
130 OMR 0.45098 0.877778
131 S2N 0.443662 0.688889
132 PTJ 0.428571 0.833333
133 PUA 0.426829 0.784946
134 MYR AMP 0.425676 0.846154
135 3AM 0.423077 0.752809
136 MDE 0.419689 0.978022
137 A22 0.416667 0.777778
138 9BG 0.416149 0.755319
139 NA7 0.414966 0.820225
140 5SV 0.413793 0.853933
141 YLB 0.411392 0.888889
142 PAJ 0.410959 0.844444
143 ATR 0.407143 0.764045
144 WAQ 0.402685 0.822222
145 YLP 0.401274 0.888889
146 A2R 0.4 0.777778
147 3OD 0.4 0.788889
148 HQG 0.4 0.777778
149 A2D 0.4 0.766667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Y9J; Ligand: UCC; Similar sites found with APoc: 18
This union binding pocket(no: 1) in the query (biounit: 4y9j.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
1 1JQI FAD 31.701
2 1JQI FAD 31.701
3 4L1F FAD 33.1593
4 4L1F FAD 33.1593
5 4L1F FAD 33.1593
6 4L1F FAD 33.1593
7 1EGD FAD 35.8586
8 1EGD FAD 35.8586
9 1EGD FAD 35.8586
10 1EGD FAD 35.8586
11 3PFD FDA 36.1323
12 3PFD FDA 36.1323
13 3PFD FDA 36.1323
14 3PFD FDA 36.1323
15 3PFD FDA 36.1323
16 3PFD FDA 36.1323
17 1UKW FAD 38.2586
18 1UKW FAD 38.2586
Pocket No.: 2; Query (leader) PDB : 4Y9J; Ligand: UCC; 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: 4y9j.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4Y9J; Ligand: UCC; Similar sites found with APoc: 18
This union binding pocket(no: 3) in the query (biounit: 4y9j.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
1 1JQI FAD 31.701
2 1JQI FAD 31.701
3 4L1F FAD 33.1593
4 4L1F FAD 33.1593
5 4L1F FAD 33.1593
6 4L1F FAD 33.1593
7 1EGD FAD 35.8586
8 1EGD FAD 35.8586
9 1EGD FAD 35.8586
10 1EGD FAD 35.8586
11 3PFD FDA 36.1323
12 3PFD FDA 36.1323
13 3PFD FDA 36.1323
14 3PFD FDA 36.1323
15 3PFD FDA 36.1323
16 3PFD FDA 36.1323
17 1UKW FAD 38.2586
18 1UKW FAD 38.2586
Pocket No.: 4; Query (leader) PDB : 4Y9J; Ligand: UCC; 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: 4y9j.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4Y9J; Ligand: FAD; Similar sites found with APoc: 18
This union binding pocket(no: 5) in the query (biounit: 4y9j.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 1JQI FAD 31.701
2 1JQI FAD 31.701
3 4L1F FAD 33.1593
4 4L1F FAD 33.1593
5 4L1F FAD 33.1593
6 4L1F FAD 33.1593
7 1EGD FAD 35.8586
8 1EGD FAD 35.8586
9 1EGD FAD 35.8586
10 1EGD FAD 35.8586
11 3PFD FDA 36.1323
12 3PFD FDA 36.1323
13 3PFD FDA 36.1323
14 3PFD FDA 36.1323
15 3PFD FDA 36.1323
16 3PFD FDA 36.1323
17 1UKW FAD 38.2586
18 1UKW FAD 38.2586
Pocket No.: 6; Query (leader) PDB : 4Y9J; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4y9j.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4Y9J; Ligand: FAD; Similar sites found with APoc: 19
This union binding pocket(no: 7) in the query (biounit: 4y9j.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y9D FAD 3.87858
2 1JQI FAD 31.701
3 1JQI FAD 31.701
4 4L1F FAD 33.1593
5 4L1F FAD 33.1593
6 4L1F FAD 33.1593
7 4L1F FAD 33.1593
8 1EGD FAD 35.8586
9 1EGD FAD 35.8586
10 1EGD FAD 35.8586
11 1EGD FAD 35.8586
12 3PFD FDA 36.1323
13 3PFD FDA 36.1323
14 3PFD FDA 36.1323
15 3PFD FDA 36.1323
16 3PFD FDA 36.1323
17 3PFD FDA 36.1323
18 1UKW FAD 38.2586
19 1UKW FAD 38.2586
Pocket No.: 8; Query (leader) PDB : 4Y9J; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4y9j.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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