Receptor
PDB id Resolution Class Description Source Keywords
4UMJ 1.85 Å EC: 2.5.1.10 NATIVE STRUCTURE OF FARNESYL PYROPHOSPHATE SYNTHASE FROM PSE AERUGINOSA PA01, WITH BOUND IBANDRONIC ACID MOLECULES. PSEUDOMONAS AERUGINOSA TRANSFERASE FPPS BONVIVA BISPHOSPHONATE
Ref.: STRUCTURAL CHARACTERIZATION OF SUBSTRATE AND INHIBI BINDING TO FARNESYL PYROPHOSPHATE SYNTHASE FROM PSE AERUGINOSA. ACTA CRYSTALLOGR.,SECT.D V. 71 721 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1300;
A:1302;
B:1296;
B:1292;
A:1294;
A:1301;
A:1296;
A:1295;
B:1293;
Invalid;
Invalid;
Invalid;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
BFQ B:1294;
B:1295;
A:1297;
A:1298;
A:1299;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
ic50 = 2.7 uM
319.229 C9 H23 N O7 P2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UMJ 1.85 Å EC: 2.5.1.10 NATIVE STRUCTURE OF FARNESYL PYROPHOSPHATE SYNTHASE FROM PSE AERUGINOSA PA01, WITH BOUND IBANDRONIC ACID MOLECULES. PSEUDOMONAS AERUGINOSA TRANSFERASE FPPS BONVIVA BISPHOSPHONATE
Ref.: STRUCTURAL CHARACTERIZATION OF SUBSTRATE AND INHIBI BINDING TO FARNESYL PYROPHOSPHATE SYNTHASE FROM PSE AERUGINOSA. ACTA CRYSTALLOGR.,SECT.D V. 71 721 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4UMJ ic50 = 2.7 uM BFQ C9 H23 N O7 P2 CCCCC[N@](....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4UMJ ic50 = 2.7 uM BFQ C9 H23 N O7 P2 CCCCC[N@](....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1RQI - DST C5 H14 O6 P2 S CC(C)CCS[P....
2 1RQJ - RIS C7 H11 N O7 P2 c1cc(cnc1)....
3 4UMJ ic50 = 2.7 uM BFQ C9 H23 N O7 P2 CCCCC[N@](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BFQ; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 BFQ 1 1
2 GG3 0.538462 0.90566
3 028 0.463415 0.74
4 H23 0.452381 0.72549
5 252 0.452381 0.72549
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UMJ; Ligand: BFQ; 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: 4umj.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4UMJ; Ligand: BFQ; 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: 4umj.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4UMJ; Ligand: BFQ; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 4umj.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1UBY DMA 34.1216
Pocket No.: 4; Query (leader) PDB : 4UMJ; Ligand: BFQ; 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: 4umj.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4UMJ; Ligand: BFQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4umj.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
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