Receptor
PDB id Resolution Class Description Source Keywords
2BAB 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF CLA-PRODUCING FATTY ACID ISOMERASE FROM P. ACNES PROPIONIBACTERIUM ACNES ISOMERASE CONJUGATED LINOLEIC ACID FAD
Ref.: STRUCTURE AND MECHANISM OF THE PROPIONIBACTERIUM ACNES POLYUNSATURATED FATTY ACID ISOMERASE PROC.NATL.ACAD.SCI.USA V. 103 2576 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BU1 A:3001;
A:3002;
A:3003;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
90.121 C4 H10 O2 C(CCO...
FAD A:1500;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
ODD A:1001;
Valid;
none;
submit data
280.445 C18 H32 O2 CCCCC...
SO4 A:2001;
A:2002;
A:2003;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2B9W 1.95 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF CLA-PRODUCING FATTY ACID ISOMERASE FROM P. ACNES PROPIONIBACTERIUM ACNES ISOMERASE CONJUGATED LINOLEIC ACID FAD
Ref.: STRUCTURE AND MECHANISM OF THE PROPIONIBACTERIUM ACNES POLYUNSATURATED FATTY ACID ISOMERASE PROC.NATL.ACAD.SCI.USA V. 103 2576 2006
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 2B9Y - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2BAB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2BAC - ODT C18 H30 O2 CCC=C/C=C/....
4 2BA9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2B9X - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2B9W - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 2B9Y - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2BAB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2BAC - ODT C18 H30 O2 CCC=C/C=C/....
4 2BA9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2B9X - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2B9W - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 2B9Y - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2BAB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2BAC - ODT C18 H30 O2 CCC=C/C=C/....
4 2BA9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2B9X - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2B9W - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
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: ODD; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 ODD 1 1
2 ODT 0.697674 0.869565
3 VCA 0.675 0.956522
4 PAM 0.675 0.956522
5 ELA 0.675 0.956522
6 NER 0.675 0.956522
7 OLA 0.675 0.956522
8 EIC 0.674419 1
9 MYZ 0.65 0.913043
10 243 0.64 0.884615
11 B8M 0.585366 0.769231
12 MYR 0.567568 0.913043
13 DAO 0.567568 0.913043
14 PLM 0.567568 0.913043
15 DCR 0.567568 0.913043
16 DKA 0.567568 0.913043
17 KNA 0.567568 0.913043
18 EW8 0.567568 0.913043
19 X90 0.567568 0.913043
20 TDA 0.567568 0.913043
21 F23 0.567568 0.913043
22 F15 0.567568 0.913043
23 STE 0.567568 0.913043
24 11A 0.567568 0.913043
25 T24 0.545455 0.807692
26 OCA 0.540541 0.913043
27 SHV 0.513514 0.869565
28 LNL 0.510204 0.913043
29 RCL 0.5 0.846154
30 KTC 0.488372 0.807692
31 6NA 0.486486 0.826087
32 AZ1 0.485714 0.653846
33 B7M 0.477273 0.608696
34 BOM 0.466667 0.692308
35 T25 0.465517 0.741935
36 ACD 0.458333 1
37 3X1 0.454545 0.826087
38 10X 0.446429 0.677419
39 10Y 0.446429 0.677419
40 EOD 0.44 0.709677
41 1EX 0.434783 0.653846
42 PML 0.416667 0.615385
43 LEA 0.405405 0.73913
44 BRC 0.404762 0.615385
45 M12 0.4 0.8
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: ODD; 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 : 2B9W; Ligand: FAD; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2b9w.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
1 3QJ4 FAD 5.84795
2 3NKS FAD 11.0849
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