Receptor
PDB id Resolution Class Description Source Keywords
2XLT 2.2 Å EC: 1.14.13.8 JOINT-FUNCTIONS OF PROTEIN RESIDUES AND NADP(H) IN OXYGEN-AC BY FLAVIN-CONTAINING MONOOXYGENASE: COMPLEX WITH 3-ACETYLPYA DENINE DINUCLEOTIDE PHOSPHATE (APADP) METHYLOPHAGA AMINISULFIDIVORANS OXIDOREDUCTASE TRIMETHYAMINURIA
Ref.: JOINT-FUNCTIONS OF PROTEIN RESIDUES AND NADP(H) IN OXYGEN-ACTIVATION BY FLAVIN-CONTAINING MONOOXYGENAS J.BIOL.CHEM. V. 285 35021 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPE A:1457;
B:1457;
D:1453;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
FAD A:500;
B:500;
C:500;
D:500;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
NA0 A:501;
B:501;
C:501;
D:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
742.417 C22 H29 N6 O17 P3 CC(=O...
PEG A:1453;
A:1454;
A:1455;
A:1456;
B:1453;
B:1454;
B:1455;
B:1456;
C:1453;
C:1454;
C:1455;
D:1454;
D:1455;
D:1456;
D:1457;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XVE 1.99 Å EC: 1.14.13.8 CRYSTAL STRUCTURE OF BACTERIAL FLAVIN-CONTAINING MONOOXYGENA METHYLOPHAGA AMINISULFIDIVORANS OXIDOREDUCTASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF BACTERIAL FLAVIN-CONTAINING MONOOXYGENASE REVEALS ITS PING-PONG-TYPE REACTION MECHANISM. J.STRUCT.BIOL. V. 175 39 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2XVE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2XVJ - IND C8 H7 N c1ccc2c(c1....
3 2XVI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 2XLT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 5IQ1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 5GSN - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 5IPY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 5IQ4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2XVE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2XVJ - IND C8 H7 N c1ccc2c(c1....
7 2XVI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 2XLT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 5IQ1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 5GSN - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 5IPY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 5IQ4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2XVE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2XVJ - IND C8 H7 N c1ccc2c(c1....
7 2XVI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 2XLT - 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: NA0; Similar ligands found: 114
No: Ligand ECFP6 Tc MDL keys Tc
1 NA0 1 1
2 NAP 0.881356 0.986301
3 TAP 0.858333 0.922078
4 N01 0.823529 0.972603
5 A3D 0.815126 0.986301
6 NDO 0.740157 0.959459
7 NAD 0.712 0.972603
8 NJP 0.625954 0.96
9 NBP 0.623188 0.923077
10 NXX 0.609375 0.946667
11 DND 0.609375 0.946667
12 AMP NAD 0.609023 0.945946
13 NHD 0.597015 0.945946
14 NAE 0.594203 0.96
15 NAQ 0.589928 0.935065
16 ZID 0.585714 0.959459
17 ATR 0.582609 0.905405
18 NFD 0.576642 0.922078
19 NDE 0.572414 0.972973
20 A22 0.561983 0.945946
21 A2R 0.553719 0.92
22 NA7 0.544 0.896104
23 NDC 0.543624 0.910256
24 ODP 0.543478 0.923077
25 A2P 0.530435 0.917808
26 NPW 0.507143 0.876543
27 TXP 0.503546 0.910256
28 NZQ 0.503546 0.898734
29 NDP 0.496454 0.910256
30 CNA 0.492958 0.946667
31 NAJ 0.492958 0.972603
32 DG1 0.486667 0.910256
33 1DG 0.486667 0.910256
34 XNP 0.486111 0.864198
35 25L 0.484848 0.945946
36 PO4 PO4 A A A A PO4 0.484615 0.917808
37 25A 0.484375 0.958904
38 8ID 0.475177 0.898734
39 2AM 0.469565 0.88
40 NMN AMP PO4 0.465753 0.909091
41 7L1 0.464052 0.788889
42 OAD 0.451128 0.933333
43 ADP 0.45082 0.932432
44 PAP 0.444444 0.918919
45 ADP BMA 0.440298 0.907895
46 9X8 0.440298 0.884615
47 A2D 0.438017 0.932432
48 AN2 0.435484 0.92
49 3OD 0.433824 0.933333
50 SAP 0.433071 0.884615
51 ADP PO3 0.433071 0.931507
52 AGS 0.433071 0.884615
53 9JJ 0.432749 0.876543
54 AR6 AR6 0.432624 0.932432
55 CO7 0.432099 0.797753
56 M33 0.432 0.92
57 DAL AMP 0.431818 0.945946
58 BA3 0.430894 0.932432
59 HEJ 0.428571 0.932432
60 OOB 0.428571 0.945946
61 ATP 0.428571 0.932432
62 ACP 0.428571 0.907895
63 AP5 0.427419 0.932432
64 B4P 0.427419 0.932432
65 ACQ 0.426357 0.907895
66 GAP 0.426357 0.907895
67 AQP 0.425197 0.932432
68 2A5 0.425197 0.858974
69 5FA 0.425197 0.932432
70 AT4 0.424 0.896104
71 00A 0.422222 0.897436
72 CA0 0.420635 0.907895
73 ADP ALF 0.419847 0.860759
74 ALF ADP 0.419847 0.860759
75 DQV 0.41958 0.945946
76 NGD 0.418919 0.923077
77 9SN 0.417266 0.886076
78 0WD 0.417219 0.910256
79 ADP VO4 0.416667 0.92
80 VO4 ADP 0.416667 0.92
81 6YZ 0.416667 0.907895
82 V3L 0.415385 0.932432
83 PAJ 0.414815 0.875
84 ADQ 0.414815 0.907895
85 B5M 0.414286 0.934211
86 ATP A A A 0.414286 0.945205
87 AR6 0.414062 0.906667
88 APR 0.414062 0.906667
89 1ZZ 0.413043 0.853659
90 5AL 0.412214 0.945946
91 DLL 0.411765 0.945946
92 AD9 0.410853 0.907895
93 MYR AMP 0.410072 0.853659
94 OVE 0.409836 0.846154
95 NAJ PZO 0.409091 0.886076
96 AMP DBH 0.408451 0.883117
97 OMR 0.408163 0.843373
98 A3P 0.408 0.931507
99 8QN 0.407407 0.945946
100 WAQ 0.405797 0.873418
101 B5V 0.405797 0.921053
102 NMN 0.404959 0.876712
103 ANP 0.40458 0.907895
104 A1R 0.404412 0.85
105 ABM 0.403226 0.906667
106 PRX 0.403101 0.883117
107 PTJ 0.402878 0.910256
108 AMP 0.401639 0.931507
109 A 0.401639 0.931507
110 SON 0.401575 0.921053
111 PPS 0.401515 0.819277
112 NAX 0.401361 0.864198
113 F2R 0.401316 0.833333
114 7D3 0.4 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XVE; Ligand: FAD; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 2xve.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
1 2CDU ADP 10.3982
2 2GVC FAD 36.9128
3 1VQW FAD 42.6724
Pocket No.: 2; Query (leader) PDB : 2XVE; 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: 2xve.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2XVE; 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: 3) in the query (biounit: 2xve.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
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