Receptor
PDB id Resolution Class Description Source Keywords
1UDY 2.4 Å EC: 1.3.99.3 MEDIUM-CHAIN ACYL-COA DEHYDROGENASE WITH 3-THIAOCTANOYL-COA SUS SCROFA MCAD COMPLEX OXIDOREDUCTASE
Ref.: STRUCTURE OF THE TRANSITION STATE ANALOG OF MEDIUM-CHAIN ACYL-COA DEHYDROGENASE. CRYSTALLOGRAPHIC AND MOLECULAR ORBITAL STUDIES ON THE CHARGE-TRANSFER COMPLEX OF MEDIUM-CHAIN ACYL-COA DEHYDROGENASE WITH 3-THIAOCTANOYL-COA J.BIOCHEM.(TOKYO)
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CS8 A:400;
B:1400;
C:2400;
D:3400;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
911.769 C28 H48 N7 O17 P3 S2 CCCCC...
FAD A:399;
B:1399;
C:2399;
D:3399;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UDY 2.4 Å EC: 1.3.99.3 MEDIUM-CHAIN ACYL-COA DEHYDROGENASE WITH 3-THIAOCTANOYL-COA SUS SCROFA MCAD COMPLEX OXIDOREDUCTASE
Ref.: STRUCTURE OF THE TRANSITION STATE ANALOG OF MEDIUM-CHAIN ACYL-COA DEHYDROGENASE. CRYSTALLOGRAPHIC AND MOLECULAR ORBITAL STUDIES ON THE CHARGE-TRANSFER COMPLEX OF MEDIUM-CHAIN ACYL-COA DEHYDROGENASE WITH 3-THIAOCTANOYL-COA J.BIOCHEM.(TOKYO)
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 (22)
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 6AF6 - PRO GLY n/a n/a
16 5ZW2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
17 5ZW7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
18 5ZW8 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
19 1UKW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
20 3MPJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
21 3MPI - GRA C26 H42 N7 O19 P3 S CC(C)(CO[P....
22 1RX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CS8; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 CS8 1 1
2 TGC 0.854015 0.956044
3 HXC 0.846715 0.988889
4 BCO 0.837037 0.966667
5 1VU 0.835821 0.977778
6 CO8 0.834532 0.988889
7 UCC 0.828571 0.988889
8 5F9 0.828571 0.988889
9 DCC 0.828571 0.988889
10 MFK 0.828571 0.988889
11 ST9 0.828571 0.988889
12 MYA 0.828571 0.988889
13 3HC 0.823529 0.955556
14 IVC 0.823529 0.955556
15 HDC 0.811189 0.988889
16 MLC 0.810219 0.945055
17 1HE 0.810219 0.967033
18 GRA 0.807143 0.945055
19 ACO 0.80597 0.977778
20 HGG 0.805755 0.945055
21 CAA 0.804348 0.955556
22 SOP 0.801471 0.966667
23 SCA 0.798561 0.945055
24 CMC 0.79562 0.945055
25 0T1 0.795455 0.944444
26 3KK 0.794118 0.966667
27 COS 0.791045 0.923913
28 CAO 0.791045 0.913979
29 2MC 0.789855 0.925532
30 OXK 0.788321 0.945055
31 FAQ 0.787234 0.945055
32 UOQ 0.786207 0.988889
33 NHM 0.786207 0.988889
34 NHW 0.786207 0.988889
35 CO6 0.782609 0.966667
36 COK 0.775362 0.923913
37 MC4 0.77305 0.915789
38 0ET 0.772414 0.988889
39 MRS 0.768707 0.988889
40 MRR 0.768707 0.988889
41 FYN 0.768116 0.944444
42 COF 0.767606 0.924731
43 3CP 0.767606 0.945055
44 DCA 0.766917 0.944444
45 COO 0.765957 0.945055
46 MCA 0.765957 0.956044
47 AMX 0.764706 0.933333
48 A1S 0.758865 0.966667
49 8Z2 0.758389 0.978022
50 COA 0.755556 0.944444
51 BYC 0.755245 0.945055
52 COW 0.755245 0.934783
53 IRC 0.755245 0.955556
54 1GZ 0.755245 0.934783
55 30N 0.751825 0.867347
56 CAJ 0.751773 0.945055
57 YNC 0.751678 0.934783
58 BCA 0.75 0.934783
59 2CP 0.748252 0.956044
60 CMX 0.746377 0.923077
61 4CO 0.741497 0.934783
62 0FQ 0.741497 0.945055
63 ETB 0.740741 0.912088
64 4CA 0.737931 0.934783
65 MCD 0.737589 0.945055
66 01A 0.736486 0.905263
67 HAX 0.735714 0.903226
68 2NE 0.734694 0.924731
69 1CZ 0.734694 0.934783
70 SCO 0.733813 0.923077
71 HFQ 0.733333 0.924731
72 WCA 0.731544 0.924731
73 2KQ 0.731034 0.967033
74 FAM 0.728571 0.903226
75 FCX 0.728571 0.893617
76 SCD 0.727273 0.923077
77 NHQ 0.72549 0.955556
78 CA6 0.725352 0.897959
79 CIC 0.722973 0.945055
80 NMX 0.72028 0.857143
81 DAK 0.717105 0.935484
82 4KX 0.715232 0.914894
83 01K 0.711538 0.966667
84 CCQ 0.711409 0.946237
85 1CV 0.697368 0.945055
86 COT 0.696203 0.945055
87 CA8 0.695946 0.86
88 1HA 0.694268 0.924731
89 YE1 0.693878 0.913043
90 S0N 0.688742 0.903226
91 CA3 0.6875 0.945055
92 F8G 0.675 0.926316
93 UCA 0.672727 0.967033
94 CA5 0.666667 0.905263
95 93P 0.662651 0.934783
96 7L1 0.662069 0.977778
97 93M 0.652941 0.934783
98 CO7 0.638158 0.945055
99 COA PLM 0.636943 0.956044
100 PLM COA 0.636943 0.956044
101 COD 0.615385 0.933333
102 4BN 0.598901 0.926316
103 5TW 0.598901 0.926316
104 HMG 0.59375 0.913043
105 OXT 0.587912 0.926316
106 JBT 0.574468 0.907216
107 ASP ASP ASP ILE CMC NH2 0.56 0.923913
108 BSJ 0.551351 0.914894
109 191 0.518293 0.878788
110 PAP 0.507576 0.766667
111 ACE SER ASP ALY THR NH2 COA 0.5 0.923913
112 SFC 0.482955 0.945652
113 RFC 0.482955 0.945652
114 PPS 0.474453 0.714286
115 A3P 0.462121 0.755556
116 0WD 0.462025 0.747368
117 PUA 0.421687 0.776596
118 1ZZ 0.413333 0.857143
119 PTJ 0.413333 0.824176
120 MDE 0.408163 0.967391
121 3AM 0.406015 0.744444
122 A22 0.401361 0.769231
123 OMR 0.4 0.868132
Ligand no: 2; Ligand: FAD; Similar ligands found: 128
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 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 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 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UDY; Ligand: CS8; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1UDY; Ligand: FAD; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 1udy.bio1) has 68 residues
No: Leader PDB Ligand Sequence Similarity
1 4X28 FDA 42.9293
2 1R2J FAD 46.7213
Pocket No.: 3; Query (leader) PDB : 1UDY; Ligand: CS8; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 1udy.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
1 4X28 FDA 42.9293
Pocket No.: 4; Query (leader) PDB : 1UDY; 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: 4) in the query (biounit: 1udy.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1UDY; 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: 5) in the query (biounit: 1udy.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1UDY; 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: 1udy.bio1) has 67 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1UDY; Ligand: CS8; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1UDY; Ligand: CS8; 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: 1udy.bio1) has 56 residues
No: Leader PDB Ligand Sequence Similarity
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