Receptor
PDB id Resolution Class Description Source Keywords
3B05 2.2 Å EC: 5.3.3.2 CRYSTAL STRUCTURE OF SULFOLOBUS SHIBATAE ISOPENTENYL DIPHOSP ISOMERASE IN COMPLEX WITH REDUCED FMN AND IPP AT 2.2A RESOL SULFOLOBUS SHIBATAE TYPE 2 IDI FMN ISOPENTENYL DIPHOSPHATE ISOMERASE IPP IS
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
FNR A:669;
B:669;
C:669;
D:669;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
458.36 C17 H23 N4 O9 P Cc1cc...
IPE A:701;
B:701;
C:701;
D:701;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
246.092 C5 H12 O7 P2 CC(=C...
MG A:1001;
B:1001;
C:1001;
D:1001;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
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: FNR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 FNR 1 1
2 FDA 0.532258 0.892857
3 4LS 0.525773 0.961538
4 4LU 0.480769 0.903614
5 FMN 0.444444 0.909091
6 4MJ 0.418033 0.914634
7 VNR 0.4 0.847059
Ligand no: 2; Ligand: IPE; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 IPE 1 1
2 IP8 0.617647 0.918919
3 0O3 0.589744 0.871795
4 0CJ 0.536585 0.780488
5 P23 0.527778 0.815789
6 ISY 0.487805 0.85
7 DED 0.487179 0.653061
8 IPR 0.475 0.820513
9 P25 0.463415 0.825
10 P22 0.444444 0.710526
11 43W 0.439024 0.789474
12 0CH 0.439024 0.731707
13 EIP 0.431818 0.846154
14 0JX 0.428571 0.810811
15 DMA 0.428571 0.794872
16 0K2 0.418605 0.74359
17 BHI 0.413043 0.767442
18 DP6 0.408163 0.785714
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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