Receptor
PDB id Resolution Class Description Source Keywords
2X2P 1.15 Å NON-ENZYME: OTHER THE FLAVOPROTEIN NRDI FROM BACILLUS CEREUS WITH THE INITIALL SEMIQUINONE FMN COFACTOR IN AN INTERMEDIATE RADIATION REDUC BACILLUS CEREUS RIBONUCLEOTIDE REDUCTASE FLAVODOXIN ELECTRON TRANSFER FLA
Ref.: TRACKING FLAVIN CONFORMATIONS IN PROTEIN CRYSTAL ST WITH RAMAN SPECTROSCOPY AND QM/MM CALCULATIONS ANGEW.CHEM.INT.ED.ENGL. V. 49 2324 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAC A:1124;
 Invalid;
 none;
 submit data
136.989 C2 H6 As O2 C[As]...
FMN A:1119;
 Valid;
 none;
 submit data
456.344 C17 H21 N4 O9 P Cc1cc...
ZN A:1120;
A:1121;
A:1122;
A:1123;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XOD 0.96 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FLAVOPROTEIN NRDI FROM BACILLUS ANTHRAC OXIDISED FORM BACILLUS ANTHRACIS FLAVOPROTEIN REDOX PROTEIN RIBONUCLEOTIDE REDUCTASE
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURES OF NRDI IN THE O AND REDUCED STATES: AN UNUSUAL FLAVODOXIN FEBS J. V. 277 4265 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 2XOD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2XOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2X2O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2X2P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 2XOD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2XOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2X2O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2X2P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 1RLJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2XOD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2XOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2X2O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2X2P - 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 : 2XOD; 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: 2xod.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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