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Receptor
PDB id Resolution Class Description Source Keywords
2DDH 2.07 Å EC: 1.3.3.6 CRYSTAL STRUCTURE OF ACYL-COA OXIDASE COMPLEXED WITH 3-OH-DO RATTUS NORVEGICUS BETA BARREL ALPHA UP-DOWN BUNDLE OXIDOREDUCTASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF RAT-LIVER ACYL-COA O COMPLEX WITH A FATTY ACID: INSIGHTS INTO SUBSTRATE-RECOGNITION AND REACTIVITY TOWARD MOLECUL OXYGEN. J.BIOCHEM.(TOKYO) V. 139 789 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:699;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
HXD A:900;
Valid;
none;
submit data
216.317 C12 H24 O3 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DDH 2.07 Å EC: 1.3.3.6 CRYSTAL STRUCTURE OF ACYL-COA OXIDASE COMPLEXED WITH 3-OH-DO RATTUS NORVEGICUS BETA BARREL ALPHA UP-DOWN BUNDLE OXIDOREDUCTASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF RAT-LIVER ACYL-COA O COMPLEX WITH A FATTY ACID: INSIGHTS INTO SUBSTRATE-RECOGNITION AND REACTIVITY TOWARD MOLECUL OXYGEN. J.BIOCHEM.(TOKYO) V. 139 789 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1IS2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2DDH - HXD C12 H24 O3 CCCCCCCCC[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1IS2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2DDH - HXD C12 H24 O3 CCCCCCCCC[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1IS2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2DDH - HXD C12 H24 O3 CCCCCCCCC[....
3 1W07 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
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: HXD; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 HXD 1 1
2 FTT 1 1
3 5UF 0.967742 1
4 EW8 0.459459 0.807692
5 F15 0.459459 0.807692
6 PLM 0.459459 0.807692
7 TDA 0.459459 0.807692
8 DAO 0.459459 0.807692
9 KNA 0.459459 0.807692
10 DKA 0.459459 0.807692
11 MYR 0.459459 0.807692
12 DCR 0.459459 0.807692
13 11A 0.459459 0.807692
14 STE 0.459459 0.807692
15 F23 0.459459 0.807692
16 X90 0.459459 0.807692
17 HOC 0.45 0.821429
18 OCA 0.432432 0.807692
19 SHV 0.405405 0.769231
20 RCL 0.4 0.888889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DDH; Ligand: FAD; Similar sites found with APoc: 33
This union binding pocket(no: 1) in the query (biounit: 2ddh.bio1) has 68 residues
No: Leader PDB Ligand Sequence Similarity
1 3IHB GLU 1.53509
2 2JBM SRT 1.67224
3 5J47 6JJ 2.68817
4 5A96 GTP 3.61446
5 1PCA CIT 3.97022
6 4Y9J UCC 4.21585
7 4Y9J FAD 4.21585
8 4N2R AHR 4.49102
9 2YYJ FAD 5.1975
10 2YYJ 4HP 5.1975
11 4KCF FMN 5.72687
12 5Z7B VNL 6.06061
13 3DJL FAD 6.28466
14 1R2J FAD 7.10383
15 4X28 FDA 11.75
16 5AHS FAD 12.4688
17 5AHS COA 12.4688
18 6ES9 FAD 14.3376
19 5ZW7 FAD 14.6766
20 1UDY FAD 15.1515
21 1UDY CS8 15.1515
22 2R0N FAD 16.4975
23 2R0N TGC 16.4975
24 1EGD FAD 17.1717
25 1BUC FAD 19.8433
26 1JQI FAD 22.4227
27 3MPI FAD 22.67
28 3MPI GRA 22.67
29 3B96 FAD 27.2572
30 1RX0 FAD 30.0254
31 3PFD FDA 31.2977
32 4L1F FAD 31.3316
33 1UKW FAD 36.4116
Pocket No.: 2; Query (leader) PDB : 2DDH; 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: 2ddh.bio1) has 68 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2DDH; Ligand: HXD; Similar sites found with APoc: 43
This union binding pocket(no: 3) in the query (biounit: 2ddh.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3IHB GLU 1.53509
2 2CDC XYS 1.91257
3 4UZI IMD 2.01794
4 3D9F FAD 2.05479
5 3D9F N6C 2.05479
6 2WPF WPF 2.42424
7 2WPF FAD 2.42424
8 2C0U FAD NBT 2.50569
9 2GJP MAL 3.09278
10 3MKH FAD 3.42466
11 5EHS 2JJ 4.10448
12 5EHS 5OY 4.10448
13 4Y9J UCC 4.21585
14 4Y9J FAD 4.21585
15 2YYJ 4HP 5.1975
16 2YYJ FAD 5.1975
17 4KCF FMN 5.72687
18 3DJL FAD 6.28466
19 1R2J FAD 7.10383
20 4XVX P33 FDA 8.74036
21 4XVX P6G FDA 8.74036
22 5HCY 60D 9.6823
23 4X28 FDA 11.75
24 5AHS FAD 12.4688
25 5AHS COA 12.4688
26 6ES9 FAD 14.3376
27 5ZW7 FAD 14.6766
28 5MR6 FAD 15.0121
29 1UDY FAD 15.1515
30 1UDY CS8 15.1515
31 2R0N TGC 16.4975
32 2R0N FAD 16.4975
33 1EGD FAD 17.1717
34 1BUC FAD 19.8433
35 1JQI FAD 22.4227
36 3MPI GRA 22.67
37 3MPI FAD 22.67
38 3B96 FAD 27.2572
39 3B96 MYA 27.2572
40 1RX0 FAD 30.0254
41 3PFD FDA 31.2977
42 4L1F FAD 31.3316
43 1UKW FAD 36.4116
Pocket No.: 4; Query (leader) PDB : 2DDH; Ligand: HXD; 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: 2ddh.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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