Receptor
PDB id Resolution Class Description Source Keywords
3D9G 2.15 Å EC: 1.7.3.1 NITROALKANE OXIDASE: WILD TYPE CRYSTALLIZED IN A TRAPPED STA A CYANOADDUCT WITH FAD FUSARIUM OXYSPORUM OXIDOREDUCTASE FLAVOENZYME NITROALKANE ACYL-COA DEHYDROGELONG CELL EDGE FAD INHIBITOR FLAVOPROTEIN
Ref.: CRYSTAL STRUCTURES OF INTERMEDIATES IN THE NITROALK OXIDASE REACTION. BIOCHEMISTRY V. 48 3407 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD CNX A:500;
B:500;
C:500;
D:500;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
894.729 n/a P(=O)...
GOL A:700;
D:701;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3D9F 2.2 Å EC: 1.7.3.1 NITROALKANE OXIDASE: ACTIVE SITE MUTANT S276A CRYSTALLIZED W NITROHEXANE FUSARIUM OXYSPORUM OXIDOREDUCTASE FLAVOENZYME NITROALKANE ACYL-COA DEHYDROGELONG CELL EDGE FAD INHIBITOR FLAVOPROTEIN
Ref.: CRYSTAL STRUCTURES OF INTERMEDIATES IN THE NITROALK OXIDASE REACTION. BIOCHEMISTRY V. 48 3407 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ZAF - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3D9F Ki = 130 mM N6C C6 H13 N O2 CCCCCC[N+]....
3 3D9E - N8C C8 H17 N O2 CCCCCCCC[N....
4 2REH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2C12 Ki ~ 200 mM SPM C10 H26 N4 C(CCNCCCN)....
6 3D9G - FAD CNX n/a n/a
7 3D9D - N6C C6 H13 N O2 CCCCCC[N+]....
8 3FCJ - NIE C2 H5 N O2 CC[N+](=O)....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ZAF - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3D9F Ki = 130 mM N6C C6 H13 N O2 CCCCCC[N+]....
3 3D9E - N8C C8 H17 N O2 CCCCCCCC[N....
4 2REH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2C12 Ki ~ 200 mM SPM C10 H26 N4 C(CCNCCCN)....
6 3D9G - FAD CNX n/a n/a
7 3D9D - N6C C6 H13 N O2 CCCCCC[N+]....
8 3FCJ - NIE C2 H5 N O2 CC[N+](=O)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZAF - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3D9F Ki = 130 mM N6C C6 H13 N O2 CCCCCC[N+]....
3 3D9E - N8C C8 H17 N O2 CCCCCCCC[N....
4 2REH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2C12 Ki ~ 200 mM SPM C10 H26 N4 C(CCNCCCN)....
6 3D9G - FAD CNX n/a n/a
7 3D9D - N6C C6 H13 N O2 CCCCCC[N+]....
8 3FCJ - NIE C2 H5 N O2 CC[N+](=O)....
9 3MKH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD CNX; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD CNX 1 1
2 FAD NBT 0.786667 0.85
3 FAD NBA 0.75 0.938144
4 FNK 0.613497 0.885417
5 P6G FDA 0.578035 0.85567
6 F2N 0.568965 0.894737
7 FDA 0.551515 0.873684
8 CNV FAD 0.534483 0.84375
9 6YU 0.528796 0.888889
10 P33 FDA 0.508287 0.848485
11 SFD 0.49711 0.715596
12 FAS 0.488506 0.8125
13 FAD 0.488506 0.8125
14 6FA 0.468571 0.804124
15 62F 0.461111 0.783505
16 ATP MG 0.460993 0.723404
17 ADP PO3 0.460993 0.723404
18 RFL 0.456044 0.787879
19 FAY 0.450549 0.802083
20 ALF ADP 0.448276 0.68
21 ADP ALF 0.448276 0.68
22 ADP MG 0.442857 0.723404
23 4TA 0.442424 0.831579
24 MYR AMP 0.437909 0.821053
25 VO4 ADP 0.435374 0.701031
26 ADP VO4 0.435374 0.701031
27 AF3 ADP 3PG 0.434783 0.693069
28 FA9 0.434555 0.822917
29 Z5A 0.427746 0.806122
30 ADP BMA 0.427632 0.729167
31 NAJ PZO 0.426035 0.752577
32 ATP A 0.423077 0.734043
33 ATP A A A 0.423077 0.734043
34 P5F 0.418848 0.845361
35 AHZ 0.416149 0.747475
36 OMR 0.408537 0.8125
37 5SV 0.407895 0.789474
38 1ZZ 0.403846 0.802083
39 AR6 AR6 0.403727 0.726316
40 DAL AMP 0.401316 0.736842
41 M33 0.4 0.71875
42 NAJ PYZ 0.4 0.722772
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3D9F; Ligand: N6C; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3d9f.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3D9F; 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: 3d9f.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3D9F; Ligand: N6C; 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: 3d9f.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3D9F; 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: 4) in the query (biounit: 3d9f.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3D9F; 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: 5) in the query (biounit: 3d9f.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3D9F; Ligand: N6C; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3d9f.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3D9F; Ligand: N6C; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3d9f.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3D9F; 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: 8) in the query (biounit: 3d9f.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
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