Receptor
PDB id Resolution Class Description Source Keywords
4fxq 1.96 Å EC: 2.4.2.- FULL-LENGTH CERTHRAX TOXIN FROM BACILLUS CEREUS IN COMPLEX W INHIBITOR P6 BACILLUS CEREUS MIXED ALPHA/BETA MONO-ADP-RIBOSYLTRANSFERASE BACTERIAL TOXTOXIN TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: CERTHRAX TOXIN, AN ANTHRAX-RELATED ADP-RIBOSYLTRANS FROM BACILLUS CEREUS. J.BIOL.CHEM. V. 287 41089 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:502;
A:503;
B:502;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
G9L A:501;
B:501;
Valid;
Valid;
none;
none;
Kd = 1.7 uM
357.422 C20 H24 F N3 O2 c1cc2...
NA A:504;
B:503;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FXQ 1.96 Å EC: 2.4.2.- FULL-LENGTH CERTHRAX TOXIN FROM BACILLUS CEREUS IN COMPLEX W INHIBITOR P6 BACILLUS CEREUS MIXED ALPHA/BETA MONO-ADP-RIBOSYLTRANSFERASE BACTERIAL TOXTOXIN TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: CERTHRAX TOXIN, AN ANTHRAX-RELATED ADP-RIBOSYLTRANS FROM BACILLUS CEREUS. J.BIOL.CHEM. V. 287 41089 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4FXQ Kd = 1.7 uM G9L C20 H24 F N3 O2 c1cc2c(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4FXQ Kd = 1.7 uM G9L C20 H24 F N3 O2 c1cc2c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4FXQ Kd = 1.7 uM G9L C20 H24 F N3 O2 c1cc2c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: G9L; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 G9L 1 1
2 5TQ 0.552941 0.868852
Similar Ligands (3D)
Ligand no: 1; Ligand: G9L; Similar ligands found: 2
No: Ligand Similarity coefficient
1 6Z1 0.8611
2 35M 0.8549
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4FXQ; Ligand: G9L; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4fxq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1OG1 TAD 4.86726
Pocket No.: 2; Query (leader) PDB : 4FXQ; Ligand: G9L; 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: 4fxq.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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