Receptor
PDB id Resolution Class Description Source Keywords
3B04 2.3 Å EC: 5.3.3.2 CRYSTAL STRUCTURE OF SULFOLOBUS SHIBATAE ISOPENTENYL DIPHOSP ISOMERASE IN COMPLEX WITH OIPP. SULFOLOBUS SHIBATAE TYPE 2 IDI FMN ISOPENTENYL DIPHOSPHATE ISOMERASE OIPP I
Ref.: COVALENT MODIFICATION OF REDUCED FLAVIN MONONUCLEOT TYPE-2 ISOPENTENYL DIPHOSPHATE ISOMERASE BY ACTIVE-SITE-DIRECTED INHIBITORS. PROC.NATL.ACAD.SCI.USA V. 108 20461 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1002;
C:1002;
D:1002;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
OOP A:669;
C:669;
D:669;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
732.462 C23 H35 N4 O17 P3 Cc1cc...
OOP MG B:669;
Valid;
none;
submit data n/a n/a n/a n/a
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: OOP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OOP 1 1
2 VNR 0.61157 0.940476
Ligand no: 2; Ligand: OOP MG; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
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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