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 311 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 207 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: 136
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 SAP 0.484615 0.811765
23 AGS 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 ATP 0.48062 0.851852
27 HEJ 0.48062 0.851852
28 AP5 0.480315 0.875
29 B4P 0.480315 0.875
30 ADP 0.480315 0.851852
31 ANP 0.477273 0.831325
32 5FA 0.476923 0.851852
33 AQP 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 AT4 0.465116 0.821429
40 AN2 0.465116 0.841463
41 HQG 0.463235 0.841463
42 AD9 0.462121 0.831325
43 3OD 0.460993 0.876543
44 RBF 0.460938 0.790123
45 FB0 0.460606 0.835165
46 139 0.460526 0.858824
47 AP0 0.46 0.835294
48 A22 0.459854 0.864198
49 ACP 0.458015 0.853659
50 8QN 0.456522 0.864198
51 PRX 0.454545 0.831325
52 A1R 0.453237 0.86747
53 A3R 0.453237 0.86747
54 G3A 0.452055 0.902439
55 T5A 0.45098 0.872093
56 G5P 0.44898 0.902439
57 ATF 0.448529 0.821429
58 50T 0.44697 0.819277
59 OZV 0.446043 0.851852
60 6YZ 0.445255 0.853659
61 ACQ 0.444444 0.853659
62 CNV FAD 0.443182 0.917647
63 PAJ 0.442857 0.847059
64 ADQ 0.442857 0.853659
65 8LE 0.441176 0.855422
66 5AL 0.441176 0.864198
67 CA0 0.439394 0.853659
68 ADX 0.439394 0.775281
69 8LQ 0.438849 0.865854
70 A4P 0.437909 0.831461
71 25L 0.4375 0.864198
72 P33 FDA 0.436464 0.817204
73 KG4 0.43609 0.853659
74 5SV 0.435714 0.793103
75 8LH 0.434783 0.843373
76 OMR 0.434211 0.818182
77 TXE 0.434211 0.890244
78 45A 0.434109 0.829268
79 ABM 0.434109 0.829268
80 AMP 0.433071 0.82716
81 A 0.433071 0.82716
82 4AD 0.432624 0.855422
83 ADJ 0.432258 0.818182
84 B5Y 0.431507 0.878049
85 B5M 0.431507 0.878049
86 BIS 0.430556 0.802326
87 SRA 0.429688 0.788235
88 AFH 0.42953 0.825581
89 NXX 0.427632 0.865854
90 UP5 0.427632 0.878049
91 TXD 0.427632 0.890244
92 6V0 0.427632 0.857143
93 DND 0.427632 0.865854
94 DQV 0.426667 0.8875
95 SRP 0.42446 0.843373
96 PR8 0.423611 0.837209
97 TAT 0.423358 0.821429
98 T99 0.423358 0.821429
99 AMO 0.422535 0.865854
100 FYA 0.42069 0.864198
101 TXA 0.42069 0.865854
102 PTJ 0.42069 0.835294
103 CNA 0.420382 0.865854
104 00A 0.41958 0.823529
105 AHX 0.41958 0.835294
106 MAP 0.41844 0.811765
107 NAI 0.418301 0.845238
108 AU1 0.41791 0.831325
109 AP2 0.416667 0.843373
110 A12 0.416667 0.843373
111 9ZA 0.415493 0.845238
112 9ZD 0.415493 0.845238
113 25A 0.415493 0.851852
114 COD 0.415094 0.842697
115 4TC 0.412903 0.879518
116 APC 0.411765 0.843373
117 ME8 0.410959 0.806818
118 NB8 0.410959 0.835294
119 1ZZ 0.410959 0.806818
120 ADP MG 0.410448 0.82716
121 NAX 0.409091 0.837209
122 4UW 0.409091 0.825581
123 F2R 0.408805 0.850575
124 RBY 0.408759 0.843373
125 ADV 0.408759 0.843373
126 P1H 0.405882 0.818182
127 OOB 0.405594 0.864198
128 A A 0.40411 0.829268
129 LAD 0.40411 0.825581
130 UPA 0.403846 0.86747
131 4UU 0.401316 0.833333
132 GA7 0.401316 0.865854
133 A3D 0.401235 0.876543
134 80F 0.401235 0.808989
135 XAH 0.4 0.806818
136 DLL 0.4 0.864198
Ligand no: 2; Ligand: NA0; Similar ligands found: 123
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 DND 0.609375 0.946667
11 NXX 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 ADP MG 0.447154 0.931507
45 PAP 0.444444 0.918919
46 ADP BMA 0.440298 0.907895
47 9X8 0.440298 0.884615
48 A2D 0.438017 0.932432
49 AN2 0.435484 0.92
50 3OD 0.433824 0.933333
51 ADP PO3 0.433071 0.931507
52 ATP MG 0.433071 0.931507
53 AGS 0.433071 0.884615
54 SAP 0.433071 0.884615
55 9JJ 0.432749 0.876543
56 AR6 AR6 0.432624 0.932432
57 CO7 0.432099 0.797753
58 M33 0.432 0.92
59 8LQ 0.431818 0.921053
60 DAL AMP 0.431818 0.945946
61 BA3 0.430894 0.932432
62 OOB 0.428571 0.945946
63 ATP 0.428571 0.932432
64 HEJ 0.428571 0.932432
65 KG4 0.428571 0.907895
66 ACP 0.428571 0.907895
67 B4P 0.427419 0.932432
68 AP5 0.427419 0.932432
69 GAP 0.426357 0.907895
70 ACQ 0.426357 0.907895
71 5FA 0.425197 0.932432
72 2A5 0.425197 0.858974
73 AQP 0.425197 0.932432
74 HQG 0.424242 0.92
75 AT4 0.424 0.896104
76 8LE 0.423077 0.909091
77 00A 0.422222 0.897436
78 CA0 0.420635 0.907895
79 ADP ALF 0.419847 0.860759
80 ALF ADP 0.419847 0.860759
81 DQV 0.41958 0.945946
82 NGD 0.418919 0.923077
83 9SN 0.417266 0.886076
84 0WD 0.417219 0.910256
85 ADP VO4 0.416667 0.92
86 6YZ 0.416667 0.907895
87 VO4 ADP 0.416667 0.92
88 V3L 0.415385 0.932432
89 ADQ 0.414815 0.907895
90 PAJ 0.414815 0.875
91 ATP A A A 0.414286 0.945205
92 B5M 0.414286 0.934211
93 ATP A 0.414286 0.945205
94 APR 0.414062 0.906667
95 AR6 0.414062 0.906667
96 1ZZ 0.413043 0.853659
97 5AL 0.412214 0.945946
98 DLL 0.411765 0.945946
99 AD9 0.410853 0.907895
100 MYR AMP 0.410072 0.853659
101 OVE 0.409836 0.846154
102 NAJ PZO 0.409091 0.886076
103 AMP DBH 0.408451 0.883117
104 OMR 0.408163 0.843373
105 A3P 0.408 0.931507
106 8QN 0.407407 0.945946
107 8LH 0.406015 0.921053
108 WAQ 0.405797 0.873418
109 B5V 0.405797 0.921053
110 NMN 0.404959 0.876712
111 ANP 0.40458 0.907895
112 A1R 0.404412 0.85
113 45A 0.403226 0.906667
114 ABM 0.403226 0.906667
115 PRX 0.403101 0.883117
116 PTJ 0.402878 0.910256
117 AMP 0.401639 0.931507
118 A 0.401639 0.931507
119 SON 0.401575 0.921053
120 PPS 0.401515 0.819277
121 NAX 0.401361 0.864198
122 F2R 0.401316 0.833333
123 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: 6
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 1VQW FAD 42.6724
6 1VQW FAD 42.6724
Pocket No.: 2; Query (leader) PDB : 2XVE; Ligand: FAD; Similar sites found with APoc: 10
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 1VQW FAD 42.6724
10 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
APoc FAQ
Feedback