Receptor
PDB id Resolution Class Description Source Keywords
2ZRU 2 Å EC: 5.3.3.2 CRYSTAL STRUCTURE OF SULFOLOBUS SHIBATAE ISOPENTENYL DIPHOSP ISOMERASE IN COMPLEX WITH FMN SULFOLOBUS SHIBATAE TYPE 2 IDI FMN ISOPENTENYL DIPHOSPHATE ISOMERASE FLAVOPRISOMERASE ISOPRENE BIOSYNTHESIS NADP
Ref.: NEW ROLE OF FLAVIN AS A GENERAL ACID-BASE CATALYST REDOX FUNCTION IN TYPE 2 ISOPENTENYL-DIPHOSPHATE IS J.BIOL.CHEM. V. 284 9160 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:669;
B:669;
C:669;
D:669;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 467 nM
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZRU 2 Å EC: 5.3.3.2 CRYSTAL STRUCTURE OF SULFOLOBUS SHIBATAE ISOPENTENYL DIPHOSP ISOMERASE IN COMPLEX WITH FMN SULFOLOBUS SHIBATAE TYPE 2 IDI FMN ISOPENTENYL DIPHOSPHATE ISOMERASE FLAVOPRISOMERASE ISOPRENE BIOSYNTHESIS NADP
Ref.: NEW ROLE OF FLAVIN AS A GENERAL ACID-BASE CATALYST REDOX FUNCTION IN TYPE 2 ISOPENTENYL-DIPHOSPHATE IS J.BIOL.CHEM. V. 284 9160 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ZRV - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
2 2ZRU Kd = 467 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3B05 - IPE C5 H12 O7 P2 CC(=C)CCO[....
4 3B06 - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
5 2ZRW - IPE C5 H12 O7 P2 CC(=C)CCO[....
6 3VKJ - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
7 3B04 - OOP C23 H35 N4 O17 P3 Cc1cc2c(cc....
8 3B03 - VNR C23 H35 N4 O16 P3 C/C=C(CCO[....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ZRV - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
2 2ZRU Kd = 467 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3B05 - IPE C5 H12 O7 P2 CC(=C)CCO[....
4 3B06 - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
5 2ZRW - IPE C5 H12 O7 P2 CC(=C)CCO[....
6 3VKJ - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
7 3B04 - OOP C23 H35 N4 O17 P3 Cc1cc2c(cc....
8 3B03 - VNR C23 H35 N4 O16 P3 C/C=C(CCO[....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ZRV - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
2 2ZRU Kd = 467 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3B05 - IPE C5 H12 O7 P2 CC(=C)CCO[....
4 3B06 - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
5 2ZRW - IPE C5 H12 O7 P2 CC(=C)CCO[....
6 3VKJ - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
7 3B04 - OOP C23 H35 N4 O17 P3 Cc1cc2c(cc....
8 3B03 - VNR C23 H35 N4 O16 P3 C/C=C(CCO[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZRU; 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: 2zru.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2ZRU; 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: 2zru.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2ZRU; 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: 3) in the query (biounit: 2zru.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2ZRU; 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: 4) in the query (biounit: 2zru.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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