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 ACTIVATION BY FLAVIN-CONTAINING MONOOXYGENASE. 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 337 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 225 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 (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: NA0; Similar ligands found: 132
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 NAD IBO 0.625 0.958904
10 NAD TDB 0.625 0.958904
11 NBP 0.623188 0.923077
12 DND 0.609375 0.946667
13 AMP NAD 0.609023 0.945946
14 NHD 0.597015 0.945946
15 NAE 0.594203 0.96
16 NAQ 0.589928 0.935065
17 ZID 0.585714 0.959459
18 ATR 0.582609 0.905405
19 NFD 0.576642 0.922078
20 NDE 0.572414 0.972973
21 A22 0.561983 0.945946
22 A2R 0.553719 0.92
23 NA7 0.544 0.896104
24 NDC 0.543624 0.910256
25 ODP 0.543478 0.923077
26 A2P 0.530435 0.917808
27 NPW 0.507143 0.876543
28 NZQ 0.503546 0.898734
29 TXP 0.503546 0.910256
30 NDP 0.496454 0.910256
31 CNA 0.492958 0.946667
32 NAJ 0.492958 0.972603
33 1DG 0.486667 0.910256
34 DG1 0.486667 0.910256
35 XNP 0.486111 0.864198
36 25L 0.484848 0.945946
37 PO4 PO4 A A A A PO4 0.484615 0.917808
38 25A 0.484375 0.958904
39 8ID 0.475177 0.898734
40 2AM 0.469565 0.88
41 NMN AMP PO4 0.465753 0.909091
42 7L1 0.464052 0.788889
43 NAD BBN 0.462963 0.855422
44 NAD CJ3 0.457317 0.825581
45 NDP DTT 0.455696 0.833333
46 OAD 0.451128 0.933333
47 ADP 0.45082 0.932432
48 ADP BEF 0.447154 0.931507
49 ADP MG 0.447154 0.931507
50 PAP 0.444444 0.918919
51 NAD NDT 0.44186 0.757895
52 9X8 0.440298 0.884615
53 ADP BMA 0.440298 0.907895
54 A2D 0.438017 0.932432
55 AN2 0.435484 0.92
56 3OD 0.433824 0.933333
57 ADP PO3 0.433071 0.931507
58 AGS 0.433071 0.884615
59 ATP MG 0.433071 0.931507
60 9JJ 0.432749 0.876543
61 AR6 AR6 0.432624 0.932432
62 CO7 0.432099 0.797753
63 M33 0.432 0.92
64 DAL AMP 0.431818 0.945946
65 8LQ 0.431818 0.921053
66 BA3 0.430894 0.932432
67 VO4 ADP 0.430769 0.933333
68 BEF ADP 0.429688 0.906667
69 ATP 0.428571 0.932432
70 HEJ 0.428571 0.932432
71 ACP 0.428571 0.907895
72 KG4 0.428571 0.907895
73 OOB 0.428571 0.945946
74 B4P 0.427419 0.932432
75 AP5 0.427419 0.932432
76 GAP 0.426357 0.907895
77 ACQ 0.426357 0.907895
78 5FA 0.425197 0.932432
79 2A5 0.425197 0.858974
80 AQP 0.425197 0.932432
81 HQG 0.424242 0.92
82 AT4 0.424 0.896104
83 8LE 0.423077 0.909091
84 00A 0.422222 0.897436
85 CA0 0.420635 0.907895
86 ANP MG 0.419847 0.92
87 ALF ADP 0.419847 0.860759
88 DQV 0.41958 0.945946
89 NGD 0.418919 0.923077
90 9SN 0.417266 0.886076
91 0WD 0.417219 0.910256
92 6YZ 0.416667 0.907895
93 V3L 0.415385 0.932432
94 ADQ 0.414815 0.907895
95 PAJ 0.414815 0.875
96 B5M 0.414286 0.934211
97 ATP A A A 0.414286 0.945205
98 ATP A 0.414286 0.945205
99 APR 0.414062 0.906667
100 AR6 0.414062 0.906667
101 1ZZ 0.413043 0.853659
102 5AL 0.412214 0.945946
103 DLL 0.411765 0.945946
104 AD9 0.410853 0.907895
105 QA7 0.410448 0.909091
106 MYR AMP 0.410072 0.853659
107 OVE 0.409836 0.846154
108 NAJ PZO 0.409091 0.886076
109 AMP DBH 0.408451 0.883117
110 ALF ADP 3PG 0.408163 0.851852
111 OMR 0.408163 0.843373
112 A3P 0.408 0.931507
113 8QN 0.407407 0.945946
114 8LH 0.406015 0.921053
115 B5V 0.405797 0.921053
116 WAQ 0.405797 0.873418
117 NMN 0.404959 0.876712
118 ANP 0.40458 0.907895
119 A1R 0.404412 0.85
120 KMQ 0.404255 0.896104
121 ABM 0.403226 0.906667
122 45A 0.403226 0.906667
123 PRX 0.403101 0.883117
124 PTJ 0.402878 0.910256
125 AMP 0.401639 0.931507
126 A 0.401639 0.931507
127 SON 0.401575 0.921053
128 PPS 0.401515 0.819277
129 JNT 0.40146 0.883117
130 NAX 0.401361 0.864198
131 F2R 0.401316 0.833333
132 7D3 0.4 0.846154
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: NA0; 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 : 2XVE; Ligand: FAD; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 2xve.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
1 1V59 NAD 5.81897
2 2CDU ADP 10.3982
3 2GVC FAD 36.9128
4 2GVC FAD 36.9128
5 6WPU FAD 42.3581
6 1VQW FAD 42.6724
7 1VQW FAD 42.6724
Pocket No.: 2; Query (leader) PDB : 2XVE; Ligand: FAD; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 2xve.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
1 1V59 NAD 5.81897
2 2CDU ADP 10.3982
3 2GVC FAD 36.9128
4 2GVC FAD 36.9128
5 2GV8 FAD 36.9128
6 2GV8 FAD 36.9128
7 2GVC FAD 36.9128
8 2GVC FAD 36.9128
9 6WPU FAD 42.3581
10 1VQW FAD 42.6724
11 1VQW FAD 42.6724
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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