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 5 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 5 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 (2D)
Ligand no: 1; Ligand: FAD; Similar ligands found: 147
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 UBG 0.845588 0.987654
6 6FA 0.794118 0.987654
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 JNT 0.598425 0.876543
12 FAJ 0.57485 0.97561
13 62F 0.572327 0.939024
14 F2N 0.566265 0.886364
15 FMN 0.543307 0.876543
16 FA9 0.526316 0.939759
17 6YU 0.516304 0.860215
18 CNV FAD 0.511905 0.908046
19 P6G FDA 0.511628 0.908046
20 FAD NBT 0.508876 0.83871
21 A2D 0.504065 0.875
22 DAL FAD PER 0.491429 0.836957
23 P5F 0.491329 0.941176
24 FAD CNX 0.488506 0.8125
25 APR 0.488372 0.851852
26 AR6 0.488372 0.851852
27 FAD T2C 0.485876 0.819149
28 AGS 0.484615 0.811765
29 M33 0.484375 0.864198
30 BA3 0.484127 0.875
31 ATP 0.48062 0.851852
32 HEJ 0.48062 0.851852
33 B4P 0.480315 0.875
34 ADP 0.480315 0.851852
35 AP5 0.480315 0.875
36 ANP 0.477273 0.831325
37 5FA 0.476923 0.851852
38 AQP 0.476923 0.851852
39 48N 0.469388 0.902439
40 OAD 0.467626 0.876543
41 9X8 0.467626 0.833333
42 FAD NBA 0.467033 0.793814
43 GTA 0.465753 0.892857
44 AT4 0.465116 0.821429
45 AN2 0.465116 0.841463
46 HQG 0.463235 0.841463
47 AD9 0.462121 0.831325
48 3OD 0.460993 0.876543
49 RBF 0.460938 0.790123
50 FB0 0.460606 0.835165
51 139 0.460526 0.858824
52 AP0 0.46 0.835294
53 A22 0.459854 0.864198
54 ACP 0.458015 0.853659
55 8QN 0.456522 0.864198
56 PRX 0.454545 0.831325
57 A3R 0.453237 0.86747
58 A1R 0.453237 0.86747
59 G3A 0.452055 0.902439
60 T5A 0.45098 0.872093
61 G5P 0.44898 0.902439
62 ATF 0.448529 0.821429
63 50T 0.44697 0.819277
64 OZV 0.446043 0.851852
65 6YZ 0.445255 0.853659
66 ACQ 0.444444 0.853659
67 ADQ 0.442857 0.853659
68 PAJ 0.442857 0.847059
69 KMQ 0.441379 0.843373
70 8LE 0.441176 0.855422
71 5AL 0.441176 0.864198
72 ADX 0.439394 0.775281
73 CA0 0.439394 0.853659
74 8LQ 0.438849 0.865854
75 QA7 0.438849 0.855422
76 A4P 0.437909 0.831461
77 25L 0.4375 0.864198
78 P33 FDA 0.436464 0.817204
79 KG4 0.43609 0.853659
80 5SV 0.435714 0.793103
81 8LH 0.434783 0.843373
82 OMR 0.434211 0.818182
83 TXE 0.434211 0.890244
84 45A 0.434109 0.829268
85 ABM 0.434109 0.829268
86 AMP 0.433071 0.82716
87 A 0.433071 0.82716
88 4AD 0.432624 0.855422
89 ADJ 0.432258 0.818182
90 B5M 0.431507 0.878049
91 B5Y 0.431507 0.878049
92 BIS 0.430556 0.802326
93 DJC FAD 0.43 0.827957
94 SRA 0.429688 0.788235
95 AFH 0.42953 0.825581
96 DND 0.427632 0.865854
97 TXD 0.427632 0.890244
98 UP5 0.427632 0.878049
99 6V0 0.427632 0.857143
100 DQV 0.426667 0.8875
101 SRP 0.42446 0.843373
102 PR8 0.423611 0.837209
103 TAT 0.423358 0.821429
104 T99 0.423358 0.821429
105 AMO 0.422535 0.865854
106 PTJ 0.42069 0.835294
107 TXA 0.42069 0.865854
108 FYA 0.42069 0.864198
109 CNA 0.420382 0.865854
110 AHX 0.41958 0.835294
111 00A 0.41958 0.823529
112 AMP MG 0.418605 0.814815
113 MAP 0.41844 0.811765
114 NAI 0.418301 0.845238
115 AU1 0.41791 0.831325
116 A12 0.416667 0.843373
117 AP2 0.416667 0.843373
118 9ZD 0.415493 0.845238
119 25A 0.415493 0.851852
120 9ZA 0.415493 0.845238
121 COD 0.415094 0.842697
122 4TC 0.412903 0.879518
123 APC 0.411765 0.843373
124 ME8 0.410959 0.806818
125 1ZZ 0.410959 0.806818
126 NB8 0.410959 0.835294
127 ADP BEF 0.410448 0.82716
128 ADP MG 0.410448 0.82716
129 DJ0 FAD 0.41 0.865169
130 4UW 0.409091 0.825581
131 NAX 0.409091 0.837209
132 F2R 0.408805 0.850575
133 ADV 0.408759 0.843373
134 RBY 0.408759 0.843373
135 VO4 ADP 0.407143 0.809524
136 P1H 0.405882 0.818182
137 BEF ADP 0.405797 0.807229
138 OOB 0.405594 0.864198
139 LAD 0.40411 0.825581
140 UPA 0.403846 0.86747
141 4UU 0.401316 0.833333
142 GA7 0.401316 0.865854
143 A3D 0.401235 0.876543
144 80F 0.401235 0.808989
145 DLL 0.4 0.864198
146 XAH 0.4 0.806818
147 V2G 0.4 0.857143
Ligand no: 2; Ligand: MYA; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 5F9 1 1
2 MFK 1 1
3 MYA 1 1
4 ST9 1 1
5 DCC 1 1
6 UCC 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 NHW 0.822695 0.977778
22 UOQ 0.822695 0.977778
23 NHM 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 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 MCA 0.776978 0.966667
42 COO 0.776978 0.955556
43 COK 0.773723 0.934066
44 SOP 0.773723 0.955556
45 YXR 0.771429 0.887755
46 MC4 0.771429 0.925532
47 YXS 0.771429 0.887755
48 PLM COA 0.770833 0.966667
49 DCR COA 0.770833 0.966667
50 X90 COA 0.770833 0.966667
51 EO3 COA 0.770833 0.966667
52 DKA COA 0.770833 0.966667
53 MYR COA 0.770833 0.966667
54 DAO COA 0.770833 0.966667
55 CMC 0.768116 0.934066
56 COA 0.766917 0.955056
57 BYC 0.765957 0.955556
58 1GZ 0.765957 0.945055
59 COW 0.765957 0.945055
60 IRC 0.765957 0.966292
61 KFV 0.765957 0.896907
62 30N 0.762963 0.876289
63 AMX 0.762963 0.94382
64 CAJ 0.76259 0.955556
65 BCA 0.760563 0.945055
66 CMX 0.757353 0.933333
67 A1S 0.757143 0.955556
68 2NE 0.756944 0.934783
69 3CP 0.753521 0.934066
70 COF 0.753521 0.913979
71 ETB 0.75188 0.922222
72 2CP 0.746479 0.945055
73 HAX 0.746377 0.913043
74 1CZ 0.744828 0.945055
75 SCO 0.744526 0.933333
76 NMX 0.742857 0.865979
77 2KQ 0.741259 0.977778
78 FCX 0.73913 0.903226
79 FAM 0.73913 0.913043
80 SCD 0.737589 0.933333
81 4CA 0.736111 0.923913
82 CA6 0.735714 0.887755
83 MCD 0.735714 0.955556
84 WCA 0.72973 0.934783
85 6NA COA 0.726027 0.966667
86 4KX 0.724832 0.924731
87 KGP 0.723404 0.887755
88 YZS 0.723404 0.887755
89 CCQ 0.721088 0.935484
90 CIC 0.721088 0.934066
91 4CO 0.716216 0.923913
92 0FQ 0.716216 0.934066
93 DAK 0.715232 0.924731
94 J5H 0.715232 0.955556
95 UCA 0.7125 0.977778
96 01A 0.711409 0.894737
97 HFQ 0.708609 0.913979
98 KGJ 0.708333 0.876289
99 1CV 0.706667 0.955556
100 CA8 0.705479 0.868687
101 KGA 0.705479 0.867347
102 LCV 0.703448 0.878788
103 YE1 0.703448 0.923077
104 SO5 0.703448 0.878788
105 1HA 0.703226 0.934783
106 NHQ 0.701299 0.944444
107 S0N 0.697987 0.913043
108 F8G 0.694268 0.93617
109 01K 0.687898 0.955556
110 7L1 0.683099 0.988764
111 CA3 0.675 0.934066
112 COT 0.672956 0.934066
113 BUA COA 0.668919 0.944444
114 CA5 0.664634 0.894737
115 CO7 0.657718 0.955556
116 93P 0.650602 0.923913
117 RMW 0.644578 0.934783
118 93M 0.641176 0.923913
119 N9V 0.632258 0.923913
120 COD 0.624114 0.94382
121 4BN 0.605556 0.93617
122 5TW 0.605556 0.93617
123 HMG 0.601266 0.923077
124 JBT 0.597826 0.916667
125 OXT 0.585635 0.93617
126 COA FLC 0.573333 0.922222
127 BSJ 0.548913 0.904255
128 ASP ASP ASP ILE NH2 CMC 0.531073 0.913043
129 PAP 0.515385 0.775281
130 SFC 0.49711 0.956044
131 RFC 0.49711 0.956044
132 ACE SER ASP ALY THR NH2 COA 0.481865 0.913043
133 PPS 0.481481 0.721649
134 MET VAL ASN ALA CMC 0.479167 0.913043
135 A3P 0.469231 0.764045
136 1ZZ 0.468531 0.866667
137 0WD 0.467949 0.755319
138 OMR 0.45098 0.877778
139 ACE MET LEU GLY PRO NH2 COA 0.44878 0.913043
140 S2N 0.443662 0.688889
141 5AD NJS 0.443243 0.894737
142 PTJ 0.428571 0.833333
143 PUA 0.426829 0.784946
144 MYR AMP 0.425676 0.846154
145 3AM 0.423077 0.752809
146 MDE 0.419689 0.978022
147 A22 0.416667 0.777778
148 9BG 0.416149 0.755319
149 NA7 0.414966 0.820225
150 5SV 0.413793 0.853933
151 YLB 0.411392 0.888889
152 PAJ 0.410959 0.844444
153 UBG 0.40884 0.808511
154 ATR 0.407143 0.764045
155 WAQ 0.402685 0.822222
156 YLP 0.401274 0.888889
157 A2R 0.4 0.777778
158 A2D 0.4 0.766667
159 HQG 0.4 0.777778
160 3OD 0.4 0.788889
Similar Ligands (3D)
Ligand no: 1; Ligand: FAD; Similar ligands found: 1
No: Ligand Similarity coefficient
1 FDA T2C 0.8610
Ligand no: 2; Ligand: MYA; Similar ligands found: 0
No: Ligand Similarity coefficient
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: 10
This union binding pocket(no: 1) in the query (biounit: 3b96.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3DJL FAD 21.9963
2 1R2J FAD 42.623
3 5AHS FAD 42.6434
4 5AHS FAD 42.6434
5 5AHS FAD 42.6434
6 5AHS FAD 42.6434
7 5AHS FAD 42.6434
8 2R0N FAD 43.401
9 2R0N FAD 43.401
10 6CXT FAD 47.8947
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3b96.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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
APoc FAQ
Feedback