Receptor
PDB id Resolution Class Description Source Keywords
1AN9 2.5 Å EC: 1.4.3.3 D-AMINO ACID OXIDASE COMPLEX WITH O-AMINOBENZOATE SUS SCROFA FAD OXIDASE D-AMINO ACID OXIDOREDUCTASE FLAVOPROTEIN
Ref.: STRUCTURAL AND MECHANISTIC STUDIES ON D-AMINO ACID OXIDASE X SUBSTRATE COMPLEX: IMPLICATIONS OF THE CRYSTAL STRUCTURE OF ENZYME X SUBSTRATE ANALOG COMPLEX. J.BIOCHEM.(TOKYO) V. 122 825 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BE2 A:352;
B:352;
Valid;
Valid;
none;
none;
submit data
137.136 C7 H7 N O2 c1ccc...
FAD A:351;
B:351;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WGT 1.88 Å EC: 1.4.3.3 CRYSTAL STRUCTURE OF D-AMINO ACID OXIDASE MUTANT SUS SCROFA OXIDASE FAD-BINDING OXIDOREDUCTASE
Ref.: TAILORING D-AMINO ACID OXIDASE FROM THE PIG KIDNEY R-STEREOSELECTIVE AMINE OXIDASE AND ITS USE IN THE DERACEMIZATION OF ALPHA-METHYLBENZYLAMINE ANGEW.CHEM.INT.ED.ENGL. 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1VE9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1EVI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 1AN9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 3WGT - QSC C8 H11 N C[C@H](c1c....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1VE9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1EVI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 1AN9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 3WGT - QSC C8 H11 N C[C@H](c1c....
5 3ZNO Ki = 7.2 nM SE5 C13 H12 Cl N O2 c1cc(ccc1C....
6 3ZNP Ki = 13 nM SE2 C9 H6 O3 c1ccc2c(c1....
7 3G3E ic50 = 4 nM G3E C9 H7 N O2 c1ccc2c(c1....
8 4QFC Ki = 9.6 nM 31T C21 H16 N2 O5 c1ccc(cc1)....
9 3CUK ic50 = 141 nM 4P5 C7 H5 N O3 c1coc2c1[n....
10 2DU8 Ki = 7 uM BEZ C7 H6 O2 c1ccc(cc1)....
11 3W4I ic50 = 1150 nM 8LG C5 H5 N O2 c1cc(c(nc1....
12 3ZNN Ki = 3.5 nM 4WL C7 H5 N O2 S c1csc2c1[n....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1VE9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1EVI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 1AN9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 3WGT - QSC C8 H11 N C[C@H](c1c....
5 3ZNO Ki = 7.2 nM SE5 C13 H12 Cl N O2 c1cc(ccc1C....
6 3ZNP Ki = 13 nM SE2 C9 H6 O3 c1ccc2c(c1....
7 3G3E ic50 = 4 nM G3E C9 H7 N O2 c1ccc2c(c1....
8 4QFC Ki = 9.6 nM 31T C21 H16 N2 O5 c1ccc(cc1)....
9 3CUK ic50 = 141 nM 4P5 C7 H5 N O3 c1coc2c1[n....
10 2DU8 Ki = 7 uM BEZ C7 H6 O2 c1ccc(cc1)....
11 3W4I ic50 = 1150 nM 8LG C5 H5 N O2 c1cc(c(nc1....
12 3ZNN Ki = 3.5 nM 4WL C7 H5 N O2 S c1csc2c1[n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BE2; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 BE2 1 1
2 92K 0.612903 0.785714
3 VNJ 0.586207 0.68
4 61M 0.542857 0.709677
5 KLW 0.516129 0.642857
6 KYN 0.475 0.628571
7 6M1 0.457143 0.958333
8 6F0 0.457143 0.821429
9 12T 0.457143 0.884615
10 3HA 0.428571 0.793103
11 3M0 0.416667 0.958333
12 3F0 0.416667 0.851852
13 17C 0.416667 0.758621
14 5RG 0.416667 0.851852
15 4SV 0.416667 0.793103
16 5M0 0.405405 0.958333
17 SX1 0.405405 0.851852
18 FA0 0.405405 0.851852
19 4M0 0.405405 0.958333
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WGT; Ligand: FAD; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3wgt.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 1RYI FAD 19.5965
2 1RYI GOA 19.5965
Pocket No.: 2; Query (leader) PDB : 3WGT; 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: 3wgt.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3WGT; Ligand: QSC; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 3wgt.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
1 1RYI FAD 19.5965
2 1RYI GOA 19.5965
Pocket No.: 4; Query (leader) PDB : 3WGT; Ligand: QSC; 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: 3wgt.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
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