Receptor
PDB id Resolution Class Description Source Keywords
3MDE 2.4 Å EC: 1.3.99.3 CRYSTAL STRUCTURES OF MEDIUM CHAIN ACYL-COA DEHYDROGENASE FR LIVER MITOCHONDRIA WITH AND WITHOUT SUBSTRATE SUS SCROFA OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF MEDIUM-CHAIN ACYL-COA DEHYDRO FROM PIG LIVER MITOCHONDRIA WITH AND WITHOUT SUBSTR PROC.NATL.ACAD.SCI.USA V. 90 7523 1993
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO8 A:400;
B:400;
Valid;
Valid;
none;
none;
submit data
893.73 C29 H50 N7 O17 P3 S CCCCC...
FAD A:399;
B:399;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1UDY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3MDE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3MDD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1UDY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3MDE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3MDD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1EGD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1UDY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3MDE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3MDD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 4L1F - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2R0N - TGC C25 H40 N7 O19 P3 S2 CC(C)(CO[P....
6 1SIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 5AHS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 5AF7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1EGD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 3PFD - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
11 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
12 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
13 1JQI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 1BUC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 1UKW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
16 3MPJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
17 3MPI - GRA C26 H42 N7 O19 P3 S CC(C)(CO[P....
18 1RX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CO8; Similar ligands found: 135
No: Ligand ECFP6 Tc MDL keys Tc
1 CO8 1 1
2 UCC 0.992126 1
3 5F9 0.992126 1
4 MFK 0.992126 1
5 ST9 0.992126 1
6 MYA 0.992126 1
7 DCC 0.992126 1
8 HXC 0.953125 1
9 BCO 0.884615 0.977528
10 YNC 0.869565 0.945055
11 HDC 0.868613 1
12 GRA 0.865672 0.955556
13 1HE 0.856061 0.956044
14 1VU 0.854962 0.988764
15 SCA 0.843284 0.955556
16 3HC 0.842105 0.966292
17 IVC 0.842105 0.966292
18 CS8 0.834532 0.988889
19 MLC 0.828358 0.955556
20 ACO 0.824427 0.988764
21 HGG 0.823529 0.955556
22 MRS 0.822695 1
23 MRR 0.822695 1
24 CAA 0.822222 0.966292
25 NHW 0.815603 0.977778
26 NHM 0.815603 0.977778
27 UOQ 0.815603 0.977778
28 0ET 0.814286 0.977778
29 3KK 0.81203 0.977528
30 8Z2 0.811189 0.988889
31 COS 0.80916 0.934066
32 CAO 0.80916 0.923913
33 OXK 0.80597 0.955556
34 FAQ 0.804348 0.955556
35 0T1 0.8 0.955056
36 CO6 0.8 0.977528
37 2MC 0.794118 0.935484
38 TGC 0.792857 0.945055
39 FYN 0.785185 0.955056
40 DCA 0.784615 0.955056
41 COO 0.782609 0.955556
42 MCA 0.782609 0.966667
43 COK 0.779412 0.934066
44 SOP 0.779412 0.955556
45 MC4 0.776978 0.925532
46 CMC 0.773723 0.934066
47 COA 0.772727 0.955056
48 IRC 0.771429 0.966292
49 COW 0.771429 0.945055
50 1GZ 0.771429 0.945055
51 BYC 0.771429 0.955556
52 AMX 0.768657 0.94382
53 30N 0.768657 0.876289
54 CAJ 0.768116 0.955556
55 BCA 0.765957 0.945055
56 COA MYR 0.763889 0.966667
57 COA PLM 0.763889 0.966667
58 PLM COA 0.763889 0.966667
59 CMX 0.762963 0.933333
60 A1S 0.76259 0.955556
61 2NE 0.762238 0.934783
62 COF 0.758865 0.913979
63 3CP 0.758865 0.934066
64 ETB 0.757576 0.922222
65 HAX 0.751825 0.913043
66 2CP 0.751773 0.945055
67 SCO 0.75 0.933333
68 1CZ 0.75 0.945055
69 NMX 0.748201 0.865979
70 2KQ 0.746479 0.977778
71 FAM 0.744526 0.913043
72 FCX 0.744526 0.903226
73 SCD 0.742857 0.933333
74 4CA 0.741259 0.923913
75 MCD 0.741007 0.955556
76 CA6 0.741007 0.887755
77 WCA 0.734694 0.934783
78 4KX 0.72973 0.924731
79 CCQ 0.726027 0.935484
80 CIC 0.726027 0.934066
81 0FQ 0.721088 0.934066
82 4CO 0.721088 0.923913
83 DAK 0.72 0.924731
84 01A 0.716216 0.894737
85 HFQ 0.713333 0.913979
86 1CV 0.711409 0.955556
87 CA8 0.710345 0.868687
88 YE1 0.708333 0.923077
89 1HA 0.707792 0.934783
90 UCA 0.70625 0.977778
91 NHQ 0.705882 0.944444
92 S0N 0.702703 0.913043
93 01K 0.692308 0.955556
94 CA3 0.679245 0.934066
95 COT 0.677215 0.934066
96 CA5 0.668712 0.894737
97 CO7 0.662162 0.955556
98 93P 0.654545 0.923913
99 93M 0.64497 0.923913
100 COD 0.628571 0.94382
101 HMG 0.605096 0.923077
102 4BN 0.6 0.93617
103 5TW 0.6 0.93617
104 JBT 0.592391 0.916667
105 OXT 0.588889 0.93617
106 BSJ 0.551913 0.904255
107 191 0.52795 0.887755
108 PAP 0.51938 0.775281
109 RFC 0.5 0.956044
110 SFC 0.5 0.956044
111 ACE SER ASP ALY THR NH2 COA 0.487179 0.913043
112 PPS 0.485075 0.721649
113 A3P 0.472868 0.764045
114 0WD 0.470968 0.755319
115 1ZZ 0.461538 0.866667
116 OMR 0.444444 0.877778
117 S2N 0.43662 0.688889
118 PTJ 0.431507 0.833333
119 MDE 0.421875 0.978022
120 PUA 0.420732 0.784946
121 A22 0.41958 0.777778
122 MYR AMP 0.418919 0.846154
123 NA7 0.417808 0.820225
124 3AM 0.415385 0.752809
125 YLB 0.414013 0.888889
126 PAJ 0.413793 0.844444
127 ATR 0.410072 0.764045
128 5SV 0.406897 0.853933
129 WAQ 0.405405 0.822222
130 YLP 0.403846 0.888889
131 A2D 0.402985 0.766667
132 A2R 0.402778 0.777778
133 3OD 0.402685 0.788889
134 AGS 0.4 0.791209
135 SAP 0.4 0.791209
Ligand no: 2; Ligand: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UDY; Ligand: CS8; 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: 1udy.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1UDY; Ligand: FAD; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 1udy.bio1) has 68 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NSA BEN 0.03934 0.41685 2.27848
2 5C3R AKG 0.04842 0.40773 2.33236
3 5C3R HMU 0.04842 0.40773 2.33236
4 3UU7 2OH 0.04906 0.42724 5.9761
5 1W07 FAD 0.00000001253 0.44754 24.2424
6 2C0U FAD NBT 0.000002586 0.40075 42.6768
7 4X28 FDA 0.000000001763 0.44587 42.9293
8 3D9F FAD 0.00001837 0.40769 44.4444
9 3D9F N6C 0.00001837 0.40769 44.4444
10 3B96 FAD 0.00000007236 0.42011 44.697
Pocket No.: 3; Query (leader) PDB : 1UDY; Ligand: CS8; Similar sites found: 16
This union binding pocket(no: 3) in the query (biounit: 1udy.bio1) has 57 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5C3R AKG 0.02457 0.41948 2.33236
2 5C3R HMU 0.02457 0.41948 2.33236
3 2VWA PTY 0.006905 0.47715 2.9703
4 3RY9 1CA 0.03828 0.40669 5.6
5 1U8V FAD 0.000001131 0.42762 14.6465
6 1W07 FAD 0.000000002238 0.50245 24.2424
7 3DJL FAD 0.000002621 0.42009 30.0505
8 4XVX P6G FDA 0.000001235 0.41864 31.3131
9 4XVX P33 FDA 0.0000026 0.41337 31.3131
10 2C0U FAD NBT 0.00000005907 0.47482 42.6768
11 4X28 FDA 0.000000000966 0.48761 42.9293
12 3D9F FAD 0.00000006182 0.50571 44.4444
13 3D9F N6C 0.00000006182 0.50571 44.4444
14 3B96 FAD 0.00000003504 0.46348 44.697
15 3MKH FAD 0.000001274 0.43465 44.9495
16 1R2J FAD 0.00000000128 0.40306 46.7213
Pocket No.: 4; Query (leader) PDB : 1UDY; Ligand: FAD; 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: 1udy.bio1) has 57 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1UDY; Ligand: FAD; 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: 1udy.bio1) has 57 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1UDY; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1udy.bio1) has 67 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1UDY; Ligand: CS8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1udy.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1UDY; Ligand: CS8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1udy.bio1) has 56 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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