Receptor
PDB id Resolution Class Description Source Keywords
5J6C 2.1 Å EC: 1.-.-.- FMN-DEPENDENT NITROREDUCTASE (CDR20291_0767) FROM CLOSTRIDIU DIFFICILE R20291 PEPTOCLOSTRIDIUM DIFFICILE (STRAIN R20ORGANISM_TAXID: 645463 NITROREDUCTASE HYPERVIRULENT METRONIDAZOLE RESISTANCE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF TWO NITROREDUCTASES FROM HYPE CLOSTRIDIUM DIFFICILE AND FUNCTIONALLY RELATED INTE WITH THE ANTIBIOTIC METRONIDAZOLE. NITRIC OXIDE V. 60 32 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IMD A:202;
B:202;
 Invalid;
Invalid;
 none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
FMN A:201;
B:201;
 Valid;
Valid;
 none;
none;
 submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5J6C 2.1 Å EC: 1.-.-.- FMN-DEPENDENT NITROREDUCTASE (CDR20291_0767) FROM CLOSTRIDIU DIFFICILE R20291 PEPTOCLOSTRIDIUM DIFFICILE (STRAIN R20ORGANISM_TAXID: 645463 NITROREDUCTASE HYPERVIRULENT METRONIDAZOLE RESISTANCE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF TWO NITROREDUCTASES FROM HYPE CLOSTRIDIUM DIFFICILE AND FUNCTIONALLY RELATED INTE WITH THE ANTIBIOTIC METRONIDAZOLE. NITRIC OXIDE V. 60 32 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 5J6C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 5J6C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 5J6C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
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 : 5J6C; 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: 1) in the query (biounit: 5j6c.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5J6C; 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: 5j6c.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback