Receptor
PDB id Resolution Class Description Source Keywords
3BW2 2.1 Å EC: 1.7.3.1 CRYSTAL STRUCTURES AND SITE-DIRECTED MUTAGENESIS STUDY OF NI OXIDASE FROM STREPTOMYCES ANSOCHROMOGENES STREPTOMYCES ANSOCHROMOGENES TIM BARREL OXIDOREDUCTASE DIOXYGENASE
Ref.: CRYSTAL STRUCTURE AND SITE-DIRECTED MUTAGENESIS OF NITROALKANE OXIDASE FROM STREPTOMYCES ANSOCHROMOGEN BIOCHEM.BIOPHYS.RES.COMMUN. V. 405 344 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:370;
 Valid;
 none;
 submit data
456.344 C17 H21 N4 O9 P Cc1cc...
MPD A:371;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BW2 2.1 Å EC: 1.7.3.1 CRYSTAL STRUCTURES AND SITE-DIRECTED MUTAGENESIS STUDY OF NI OXIDASE FROM STREPTOMYCES ANSOCHROMOGENES STREPTOMYCES ANSOCHROMOGENES TIM BARREL OXIDOREDUCTASE DIOXYGENASE
Ref.: CRYSTAL STRUCTURE AND SITE-DIRECTED MUTAGENESIS OF NITROALKANE OXIDASE FROM STREPTOMYCES ANSOCHROMOGEN BIOCHEM.BIOPHYS.RES.COMMUN. V. 405 344 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3BW2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3BW3 - NIE C2 H5 N O2 CC[N+](=O)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3BW2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3BW3 - NIE C2 H5 N O2 CC[N+](=O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4Q4K - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3BW2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3BW3 - NIE C2 H5 N O2 CC[N+](=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 9O9 0.574468 0.934211
4 RS3 0.571429 0.831169
5 FAD 0.543307 0.876543
6 FAS 0.543307 0.876543
7 FAE 0.539062 0.865854
8 UBG 0.534351 0.888889
9 5DD 0.475248 0.972603
10 LFN 0.475 0.643836
11 C3F 0.473684 0.74359
12 CF4 0.463918 0.734177
13 FAY 0.446043 0.864198
14 FNR 0.444444 0.909091
15 RFL 0.442857 0.845238
16 4LS 0.411215 0.875
17 1VY 0.406593 0.769231
18 DLZ 0.404494 0.782051
Similar Ligands (3D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 10
No: Ligand Similarity coefficient
1 7O6 0.9670
2 4X4 0.8996
3 4LU 0.8884
4 E2U 0.8865
5 HDF 0.8834
6 AFQ 0.8817
7 E2X 0.8805
8 E89 0.8698
9 1WJ 0.8673
10 FZZ 0.8606
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BW2; Ligand: FMN; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3bw2.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKA FMN 41.4634
2 2Z6I FMN 43.0723
3 2Z6I FMN 43.0723
Pocket No.: 2; Query (leader) PDB : 3BW2; Ligand: FMN; 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: 3bw2.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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