Receptor
PDB id Resolution Class Description Source Keywords
5ze6 2.5 Å EC: 2.5.1.90 CRYSTAL STRUCTURE OF OCTAPRENYL PYROPHOSPHATE SYNTHASE FROM ESCHERICHIA COLI WITH BPH-981 ESCHERICHIA COLI K-12 PRENYLTRANSFERASE SITE-DIRECTED MUTAGENESIS PRODUCT CHAIN TRANSFERASE-INHIBITOR COMPLEX
Ref.: DISCOVERY OF LIPOPHILIC BISPHOSPHONATES THAT TARGET BACTERIAL CELL WALL AND QUINONE BIOSYNTHESIS. J.MED.CHEM. V. 62 2564 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HJX B:401;
A:401;
 Valid;
Valid;
 none;
none;
 submit data
350.492 C21 H34 O4 CCCCC...
MG B:403;
B:402;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WJO 2.45 Å EC: 2.5.1.90 CRYSTAL STRUCTURE OF OCTAPRENYL PYROPHOSPHATE SYNTHASE FROM ESCHERICHIA COLI WITH ISOPENTENYL PYROPHOSPHATE (IPP) ESCHERICHIA COLI PRENYLTRANSFERASE SITE-DIRECTED MUTAGENESIS PRODUCT CHAIN TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF LIGAND-BOUND OCTAPRENYL PYROP SYNTHASE FROM ESCHERICHIA COLI REVEAL THE CATALYTIC CHAIN-LENGTH DETERMINING MECHANISMS PROTEINS 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5ZE6 - HJX C21 H34 O4 CCCCCCCCCC....
2 3WJO - IPE C5 H12 O7 P2 CC(=C)CCO[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5ZE6 - HJX C21 H34 O4 CCCCCCCCCC....
2 3WJO - IPE C5 H12 O7 P2 CC(=C)CCO[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5ZE6 - HJX C21 H34 O4 CCCCCCCCCC....
2 3WJO - IPE C5 H12 O7 P2 CC(=C)CCO[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HJX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HJX 1 1
2 AI7 0.446154 0.810811
Similar Ligands (3D)
Ligand no: 1; Ligand: HJX; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WJO; Ligand: IPE; 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: 3wjo.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3WJO; Ligand: IPE; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 3wjo.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4UMJ BFQ 38.5135
2 4UMJ BFQ 38.5135
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