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 6 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 5 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 3 families.
1 1RQI - DST C5 H12 O6 P2 S CC(=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 (2D)
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
4 252 0.452381 0.72549
5 H23 0.452381 0.72549
Similar Ligands (3D)
Ligand no: 1; Ligand: BFQ; Similar ligands found: 6
No: Ligand Similarity coefficient
1 252 MG 0.9165
2 476 0.9068
3 PB6 0.9043
4 P2H 0.8868
5 721 0.8686
6 0M8 0.8624
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: 16
This union binding pocket(no: 3) in the query (biounit: 4umj.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4JZX 476 32.4324
2 6VJC 476 32.4324
3 4JZX 476 32.4324
4 4JZB P2H 32.4324
5 6VJC 476 32.4324
6 4JZB P2H 32.4324
7 6R4V BFQ 33.1081
8 6R4V BFQ 33.1081
9 6R4V BFQ 33.1081
10 6R4V BFQ 33.1081
11 6R4V BFQ 33.1081
12 1UBY DMA 34.1216
13 1UBY DMA 34.1216
14 3LDW ZOL 35.473
15 2Z7I 742 38.5135
16 3WJO IPE 38.5135
Pocket No.: 4; Query (leader) PDB : 4UMJ; Ligand: BFQ; Similar sites found with APoc: 16
This union binding pocket(no: 4) in the query (biounit: 4umj.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4JZX 476 32.4324
2 4JZX 476 32.4324
3 6VJC 476 32.4324
4 6VJC 476 32.4324
5 4JZB P2H 32.4324
6 4JZB P2H 32.4324
7 6R4V BFQ 33.1081
8 6R4V BFQ 33.1081
9 6R4V BFQ 33.1081
10 6R4V BFQ 33.1081
11 1UBY DMA 34.1216
12 1UBY DMA 34.1216
13 3LDW ZOL 35.473
14 3LDW ZOL 35.473
15 2Z7I 742 38.5135
16 3WJO IPE 38.5135
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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