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Receptor
PDB id Resolution Class Description Source Keywords
3B96 1.91 Å EC: 1.3.99.- STRUCTURAL BASIS FOR SUBSTRATE FATTY-ACYL CHAIN SPECIFICITY: STRUCTURE OF HUMAN VERY-LONG-CHAIN ACYL-COA DEHYDROGENASE HOMO SAPIENS ACYL-COA FATTY ACID BETA-OXIDATION DEHYDROGENASE VERY LONMITOCHONDRIA MEMBRANE ACETYLATION ALTERNATIVE SPLICING CARDIOMYOPATHY DISEASE MUTATION FAD FATTY ACID METABOLISFLAVOPROTEIN LIPID METABOLISM MITOCHONDRION OXIDOREDUCTAPOLYMORPHISM TRANSIT PEPTIDE UBL CONJUGATION
Ref.: STRUCTURAL BASIS FOR SUBSTRATE FATTY ACYL CHAIN SPE CRYSTAL STRUCTURE OF HUMAN VERY-LONG-CHAIN ACYL-COA DEHYDROGENASE. J.BIOL.CHEM. V. 283 9435 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:616;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
MYA A:1;
Valid;
none;
submit data
977.89 C35 H62 N7 O17 P3 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B96 1.91 Å EC: 1.3.99.- STRUCTURAL BASIS FOR SUBSTRATE FATTY-ACYL CHAIN SPECIFICITY: STRUCTURE OF HUMAN VERY-LONG-CHAIN ACYL-COA DEHYDROGENASE HOMO SAPIENS ACYL-COA FATTY ACID BETA-OXIDATION DEHYDROGENASE VERY LONMITOCHONDRIA MEMBRANE ACETYLATION ALTERNATIVE SPLICING CARDIOMYOPATHY DISEASE MUTATION FAD FATTY ACID METABOLISFLAVOPROTEIN LIPID METABOLISM MITOCHONDRION OXIDOREDUCTAPOLYMORPHISM TRANSIT PEPTIDE UBL CONJUGATION
Ref.: STRUCTURAL BASIS FOR SUBSTRATE FATTY ACYL CHAIN SPE CRYSTAL STRUCTURE OF HUMAN VERY-LONG-CHAIN ACYL-COA DEHYDROGENASE. J.BIOL.CHEM. V. 283 9435 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3B96 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3B96 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3B96 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; 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
Ligand no: 2; Ligand: MYA; Similar ligands found: 135
No: Ligand ECFP6 Tc MDL keys Tc
1 UCC 1 1
2 MFK 1 1
3 5F9 1 1
4 ST9 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 MRS 0.829787 1
19 MRR 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 ACO 0.818182 0.988764
27 8Z2 0.818182 0.988889
28 HGG 0.817518 0.955556
29 CAA 0.816176 0.966292
30 3KK 0.80597 0.977528
31 CAO 0.80303 0.923913
32 COS 0.80303 0.934066
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 MCA 0.776978 0.966667
42 COO 0.776978 0.955556
43 COK 0.773723 0.934066
44 SOP 0.773723 0.955556
45 MC4 0.771429 0.925532
46 COA PLM 0.770833 0.966667
47 PLM COA 0.770833 0.966667
48 CMC 0.768116 0.934066
49 COA 0.766917 0.955056
50 BYC 0.765957 0.955556
51 IRC 0.765957 0.966292
52 COW 0.765957 0.945055
53 1GZ 0.765957 0.945055
54 AMX 0.762963 0.94382
55 30N 0.762963 0.876289
56 CAJ 0.76259 0.955556
57 BCA 0.760563 0.945055
58 CMX 0.757353 0.933333
59 A1S 0.757143 0.955556
60 2NE 0.756944 0.934783
61 3CP 0.753521 0.934066
62 COF 0.753521 0.913979
63 ETB 0.75188 0.922222
64 2CP 0.746479 0.945055
65 HAX 0.746377 0.913043
66 1CZ 0.744828 0.945055
67 SCO 0.744526 0.933333
68 NMX 0.742857 0.865979
69 2KQ 0.741259 0.977778
70 FAM 0.73913 0.913043
71 FCX 0.73913 0.903226
72 SCD 0.737589 0.933333
73 4CA 0.736111 0.923913
74 MCD 0.735714 0.955556
75 CA6 0.735714 0.887755
76 WCA 0.72973 0.934783
77 4KX 0.724832 0.924731
78 CCQ 0.721088 0.935484
79 CIC 0.721088 0.934066
80 0FQ 0.716216 0.934066
81 4CO 0.716216 0.923913
82 DAK 0.715232 0.924731
83 UCA 0.7125 0.977778
84 01A 0.711409 0.894737
85 HFQ 0.708609 0.913979
86 1CV 0.706667 0.955556
87 CA8 0.705479 0.868687
88 YE1 0.703448 0.923077
89 1HA 0.703226 0.934783
90 NHQ 0.701299 0.944444
91 S0N 0.697987 0.913043
92 F8G 0.694268 0.93617
93 01K 0.687898 0.955556
94 7L1 0.683099 0.988764
95 CA3 0.675 0.934066
96 COT 0.672956 0.934066
97 CA5 0.664634 0.894737
98 CO7 0.657718 0.955556
99 93P 0.650602 0.923913
100 93M 0.641176 0.923913
101 COD 0.624114 0.94382
102 5TW 0.605556 0.93617
103 4BN 0.605556 0.93617
104 HMG 0.601266 0.923077
105 JBT 0.597826 0.916667
106 OXT 0.585635 0.93617
107 BSJ 0.548913 0.904255
108 ASP ASP ASP ILE CMC NH2 0.531073 0.913043
109 191 0.524691 0.887755
110 PAP 0.515385 0.775281
111 SFC 0.49711 0.956044
112 RFC 0.49711 0.956044
113 ACE SER ASP ALY THR NH2 COA 0.481865 0.913043
114 PPS 0.481481 0.721649
115 A3P 0.469231 0.764045
116 1ZZ 0.468531 0.866667
117 0WD 0.467949 0.755319
118 OMR 0.45098 0.877778
119 S2N 0.443662 0.688889
120 PTJ 0.428571 0.833333
121 PUA 0.426829 0.784946
122 MYR AMP 0.425676 0.846154
123 3AM 0.423077 0.752809
124 MDE 0.419689 0.978022
125 A22 0.416667 0.777778
126 NA7 0.414966 0.820225
127 5SV 0.413793 0.853933
128 YLB 0.411392 0.888889
129 PAJ 0.410959 0.844444
130 ATR 0.407143 0.764045
131 WAQ 0.402685 0.822222
132 YLP 0.401274 0.888889
133 A2D 0.4 0.766667
134 A2R 0.4 0.777778
135 3OD 0.4 0.788889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B96; Ligand: FAD; Similar sites found with APoc: 45
This union binding pocket(no: 1) in the query (biounit: 3b96.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2YYJ FAD 1.6632
2 2YYJ 4HP 1.6632
3 1U8V FAD 2.04082
4 5MR6 FAD 2.17918
5 1W8S FBP 2.28137
6 1GPM AMP 2.28571
7 3IB1 IMN 2.31884
8 4GKY MAN 2.68199
9 1NSA BEN 3.03797
10 4RF7 ARG 3.2368
11 2DUR MAN MAN 4.74308
12 5YJ1 6EL 5.40541
13 5YIZ EF2 5.40541
14 5YJ0 EF2 5.40541
15 5M37 9SZ 5.65217
16 1C3X 8IG 6.01504
17 3TW1 AHN 6.32911
18 5EHS 5OY 6.34328
19 5EHS 2JJ 6.34328
20 1ICV NIO 6.91244
21 2GOO NDG 7.63359
22 6DZN AE3 9.85915
23 4XQM MAN 10.6383
24 3DJL FAD 21.9963
25 4Y9J FAD 22.8279
26 4Y9J UCC 22.8279
27 5YS9 FAD 26.0647
28 2DDH FAD 27.2572
29 2DDH HXD 27.2572
30 5Y9D FAD 28.6201
31 6ES9 FAD 33.2123
32 3MKH FAD 34.4749
33 3D9F N6C 34.4749
34 3D9F FAD 34.4749
35 4KCF FMN 36.1233
36 1R2J FAD 42.623
37 5AHS FAD 42.6434
38 5AHS COA 42.6434
39 2R0N FAD 43.401
40 2R0N TGC 43.401
41 4X28 FDA 44
42 1UDY CS8 44.697
43 1UDY FAD 44.697
44 1EGD FAD 45.4545
45 5ZW7 FAD 46.0199
Pocket No.: 2; Query (leader) PDB : 3B96; 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: 2) in the query (biounit: 3b96.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3B96; Ligand: MYA; Similar sites found with APoc: 84
This union binding pocket(no: 3) in the query (biounit: 3b96.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4LY9 1YY 0.851789
2 1EWF PC1 1.75439
3 1H82 FAD 2.11864
4 1H82 GZZ 2.11864
5 4AUT FAD 2.13675
6 3FC4 EDO 2.21465
7 4Q86 AMP 2.21843
8 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.72109
9 2OFW ADX 2.88462
10 2P4Y C03 3.2491
11 1P4V GLY 3.38983
12 4OHU NAD 3.46021
13 4OHU 2TK 3.46021
14 1YFS ALA 3.65591
15 2BHW NEX 3.87931
16 5C9P FUC 3.93701
17 2WOR 2AN 4
18 5AZC PGT 4
19 3TDC 0EU 4.08859
20 4HE2 AMP 4.08859
21 3ZJX BOG 4.15225
22 3B6C SDN 4.2735
23 3HR1 PF9 4.73684
24 1M13 HYF 4.74684
25 5AAV GW5 4.7619
26 3VRV YSD 4.79705
27 3N7H DE3 4.8
28 2JJK R15 5.02959
29 5JIB OIA 5.04451
30 6CB2 OLC 5.11945
31 4ORM ORO 5.48628
32 4ORM FMN 5.48628
33 4ORM 2V6 5.48628
34 3IA4 MTX 5.55556
35 5O74 GDP 6.11111
36 6BR8 6OU 6.30324
37 4O48 ASP 6.3253
38 5G5G FAD 6.55022
39 1MID LAP 6.59341
40 5NCB JZ3 6.84597
41 4LS3 HIS 6.90691
42 1NE7 16G 6.92042
43 4MGA 27L 7.05882
44 1FX8 BOG 7.11744
45 4TV1 36M 7.17131
46 3LN0 52B 7.83646
47 4PU6 ASP 8.39695
48 1I0B PEL 8.43373
49 5W7B MYR 8.51064
50 5C2H 4XU 8.56354
51 5C2H 4PX 8.56354
52 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 8.78661
53 1M2Z BOG 8.94942
54 4P6X HCY 9.41177
55 1APZ ASP 9.87654
56 4D42 W0I 10.2837
57 4D42 NAP 10.2837
58 5LXT GTP 10.4895
59 2WYV NAD 10.728
60 5LWY OLB 12.1495
61 4B9K TG0 13.4615
62 1DMH LIO 15.7556
63 2BCG GER 16.0194
64 5Z84 CHD 17.3913
65 5ZCO CHD 17.3913
66 5Y6Q FAD 17.9012
67 2Y69 CHD 20
68 4O4Z N2O 20.1299
69 4OGQ 7PH 20.6897
70 4CQK PIO 21.2766
71 4Y9J UCC 22.8279
72 4Y9J FAD 22.8279
73 5YS9 FAD 26.0647
74 2DDH HXD 27.2572
75 2C0U FAD NBT 33.9408
76 3D9F FAD 34.4749
77 3D9F N6C 34.4749
78 5AHS COA 42.6434
79 5AHS FAD 42.6434
80 3GQT UFO 42.8571
81 2R0N TGC 43.401
82 1UDY CS8 44.697
83 1UDY FAD 44.697
84 5ZW7 FAD 46.0199
Pocket No.: 4; Query (leader) PDB : 3B96; Ligand: MYA; 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: 3b96.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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