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 1 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: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 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: 30
This union binding pocket(no: 1) in the query (biounit: 1bkj.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2V8L GLC GLC GLC GLC GLC GLC GLC 0.03981 0.40039 None
2 4QLX KTC 0.000001024 0.55834 2.28311
3 4QLX FMN 0.001431 0.41572 2.28311
4 3QDL FMN 0.00000008488 0.60625 2.85714
5 1RL4 BRR 0.02694 0.40809 3.19149
6 2ILZ GTP 0.03091 0.40092 3.33333
7 1DUC DUD 0.02322 0.40732 3.73134
8 5BVA FAD 0.01114 0.40435 3.75
9 2YPI PGA 0.01806 0.40889 4.16667
10 2J07 FAD 0.01549 0.40148 4.58333
11 2J07 HDF 0.01549 0.40148 4.58333
12 4UCC ZKW 0.01581 0.4194 7.72532
13 1IK4 PGH 0.01659 0.4069 7.89474
14 3UEC ALA ARG TPO LYS 0.02185 0.40961 11.6438
15 2ZL4 ALA ALA ALA ALA 0.02687 0.41004 13.2653
16 4TTB FMN 0.00000006093 0.643 13.5849
17 2WZV FMN 0.000003711 0.53888 14.0426
18 1ICV FMN 0.0000002667 0.59212 14.7465
19 1ICV NIO 0.0004879 0.49467 14.7465
20 1KQB FMN 0.0000003303 0.54813 26.7281
21 1KQB BEZ 0.0000004393 0.54213 26.7281
22 4EO3 FMN 0.000000291 0.54269 27.5
23 3BM1 FMN 0.0001871 0.40625 33.8798
24 1YKI NFZ 0.0000009543 0.5614 35.4839
25 1YKI FMN 0.000001457 0.54837 35.4839
26 4XOQ F42 0.001306 0.42745 35.7488
27 5J62 FMN 0.0000000003449 0.7448 35.8333
28 5J6C FMN 0.00000002041 0.55655 36.3184
29 2ISJ FMN 0.00006826 0.4804 38.6957
30 1NOX FMN 0.000005665 0.48166 40.9756
Pocket No.: 2; Query (leader) PDB : 1BKJ; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1bkj.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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