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Receptor
PDB id Resolution Class Description Source Keywords
1BKJ 1.8 Å EC: 1.5.1.29 NADPH:FMN OXIDOREDUCTASE FROM VIBRIO HARVEYI VIBRIO HARVEYI OXIDOREDUCTASE LUMINESCENCE NADP FLAVOPROTEIN
Ref.: FLAVIN REDUCTASE P: STRUCTURE OF A DIMERIC ENZYME T REDUCES FLAVIN. BIOCHEMISTRY V. 35 13531 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:241;
B:241;
Valid;
Valid;
none;
none;
Kd = 0.17 uM
456.344 C17 H21 N4 O9 P Cc1cc...
PO4 A:999;
B:999;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BKJ 1.8 Å EC: 1.5.1.29 NADPH:FMN OXIDOREDUCTASE FROM VIBRIO HARVEYI VIBRIO HARVEYI OXIDOREDUCTASE LUMINESCENCE NADP FLAVOPROTEIN
Ref.: FLAVIN REDUCTASE P: STRUCTURE OF A DIMERIC ENZYME T REDUCES FLAVIN. BIOCHEMISTRY V. 35 13531 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1BKJ Kd = 0.17 uM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2BKJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1BKJ Kd = 0.17 uM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2BKJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5HDJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1F5V - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1BKJ Kd = 0.17 uM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2BKJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1ZCH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BKJ; Ligand: FMN; Similar sites found with APoc: 77
This union binding pocket(no: 1) in the query (biounit: 1bkj.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2V8L GLC GLC GLC GLC GLC GLC GLC None
2 1Q5H DUD None
3 4Z7X 3CX 0.840336
4 1F7K UMP 1.47059
5 2RNF UM3 1.66667
6 6BVE PGA 1.66667
7 1WD4 AHR 2.08333
8 2YFB SIN 2.08333
9 5G6U YJM 2.08333
10 4QLX KTC 2.28311
11 4QLX FMN 2.28311
12 3QDL FMN 2.85714
13 3DUV KDO 2.91667
14 4LHD GLY 2.91667
15 3AKI AH8 2.91667
16 1ND4 KAN 2.91667
17 4KZV TRE 2.98507
18 1RL4 BRR 3.19149
19 2BTM PGA 3.33333
20 2ILZ GTP 3.33333
21 5DYO FLU 3.66972
22 1DUC DUD 3.73134
23 5BVA FAD 3.75
24 5D63 FUC GLA GLA 3.75
25 1BRW URA 3.75
26 1QHO MAL 4.16667
27 3K5I AIR 4.16667
28 2YPI PGA 4.16667
29 1LYX PGA 4.16667
30 2OFD NGA 4.22535
31 1DQN IMU 4.34783
32 1XVB BBU 4.58333
33 2J07 HDF 4.58333
34 2J07 FAD 4.58333
35 3RS8 ALA TRP LEU PHE GLU ALA 5.41667
36 5DEX GLY 5.41667
37 1FUT 2GP 5.66038
38 4JLS 3ZE 5.92105
39 6F5W KG1 6.25
40 1USR SIA 6.25
41 1RGE 2GP 7.29167
42 4UCC ZKW 7.72532
43 1IK4 PGH 7.89474
44 1R1Q ACE ARG GLU PTR VAL ASN VAL 8
45 1XF1 CIT 8.33333
46 5EYW PGA 8.75
47 1U4L H1S 10.2941
48 3UEC ALA ARG TPO LYS 11.6438
49 3N7S 3N7 12.1739
50 5KO8 FMN 12.7193
51 2ZL4 ALA ALA ALA ALA 13.2653
52 5YAK FMN 13.6364
53 5YAK YOF 13.6364
54 2WZV FMN 14.0426
55 1ICV FMN 14.7465
56 1ICV NIO 14.7465
57 2HJR CIT 15
58 3B8I OXL 16.25
59 3QDW A2G 25.8741
60 3QDY A2G GAL 25.8741
61 3QDV A2G 25.8741
62 3QDT A2G GAL 25.8741
63 3QDX A2G GAL 25.8741
64 3QDV NDG 25.8741
65 3QDY CBS 25.8741
66 3QDX CBS 25.8741
67 1KQB FMN 26.7281
68 1KQB BEZ 26.7281
69 4EO3 FMN 27.5
70 3BM1 FMN 33.8798
71 1YKI FMN 35.4839
72 1YKI NFZ 35.4839
73 4XOQ F42 35.7488
74 5J62 FMN 35.8333
75 5J6C FMN 36.3184
76 2ISJ FMN 38.6957
77 1NOX FMN 40.9756
Pocket No.: 2; Query (leader) PDB : 1BKJ; Ligand: FMN; Similar sites found with APoc: 16
This union binding pocket(no: 2) in the query (biounit: 1bkj.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3HCH RSM None
2 5ARK UMP 2.98507
3 1PU7 39A 3.21101
4 1PVC ILE SER GLU VAL 4.41176
5 5X7Q GLC GLC GLC GLC GLC 4.58333
6 6CS8 F9Y 4.58333
7 5BUK FAD 5.83333
8 1USR SIA WIA 6.25
9 5JKG 6LF 7.5
10 3E3U NVC 8.12183
11 3R4Z GLA 8.75
12 5KO8 IYR 12.7193
13 3GB5 FMN 13.75
14 5K6A NAP 14.1667
15 3JQ8 NAP 15.4167
16 5YW5 ADE 18.9944
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