Receptor
PDB id Resolution Class Description Source Keywords
3QDL 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF RDXA FROM HELICOBACTER PYROLI HELICOBACTER PYLORI OXYGEN-INSENSITIVE NAD(P)H NITROREDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURE OF RDXA--AN OXYGEN-INSENSITIVE NITROREDUC ESSENTIAL FOR METRONIDAZOLE ACTIVATION IN HELICOBAC PYLORI. FEBS J. V. 279 4306 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:300;
B:300;
C:300;
D:300;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL A:211;
D:211;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QDL 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF RDXA FROM HELICOBACTER PYROLI HELICOBACTER PYLORI OXYGEN-INSENSITIVE NAD(P)H NITROREDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURE OF RDXA--AN OXYGEN-INSENSITIVE NITROREDUC ESSENTIAL FOR METRONIDAZOLE ACTIVATION IN HELICOBAC PYLORI. FEBS J. V. 279 4306 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3QDL - 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 247 families.
1 3QDL - 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 177 families.
1 3QDL - 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 : 3QDL; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3qdl.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3QDL; 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: 3qdl.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3QDL; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3qdl.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3QDL; Ligand: FMN; Similar sites found: 23
This union binding pocket(no: 4) in the query (biounit: 3qdl.bio3) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CLR NAP 0.007794 0.40303 None
2 2OFD NGA 0.036 0.40187 None
3 3BMO NAP 0.008769 0.40086 None
4 1BKJ FMN 0.00000008488 0.60625 2.85714
5 1F5V FMN 0.0000001775 0.56494 2.85714
6 4FMS BDP 0.02277 0.40919 4.28571
7 3R4S SLB 0.008084 0.41998 4.7619
8 4TS1 TYR 0.02281 0.40754 5.2381
9 2ISJ FMN 0.00001596 0.50699 9.52381
10 4XOQ F42 0.0002721 0.41443 13.0435
11 2WZV FMN 0.00000001254 0.662 15.2381
12 4TTB FMN 0.000001598 0.51859 16.1905
13 5HDJ FMN 0.000000005641 0.66299 28.5714
14 3N2S FMN 0.00000001268 0.61543 31.9048
15 1ICV FMN 0.00000000003405 0.72673 37.619
16 4EO3 FMN 0.000000001974 0.65629 38.0952
17 1YKI FMN 0.00000000004208 0.75917 39.0476
18 1YKI NFZ 0.00000000006385 0.75917 39.0476
19 1NOX FMN 0.0001972 0.45014 40
20 1KQB BEZ 0.00000000000429 0.77477 40.4762
21 1KQB FMN 0.000000000006118 0.76844 40.4762
22 1V5Y 4HC 0.0000000001609 0.7168 44.2857
23 1V5Y FMN 0.0000000001917 0.7168 44.2857
Pocket No.: 5; Query (leader) PDB : 3QDL; Ligand: FMN; Similar sites found: 3
This union binding pocket(no: 5) in the query (biounit: 3qdl.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CM9 NAP 0.009513 0.40656 None
2 5MUL BDP 0.01589 0.41291 3.80952
3 3B6R CRN 0.04163 0.40969 4.28571
Pocket No.: 6; Query (leader) PDB : 3QDL; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3qdl.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3QDL; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3qdl.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3QDL; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3qdl.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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