Receptor
PDB id Resolution Class Description Source Keywords
1I1E 2.5 Å EC: 3.4.24.69 CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH DOXORUBICIN CLOSTRIDIUM BOTULINUM BOTULINUM NEUROTOXIN METALLOPROTEASE COMPLEX DOXORUBICIN HYDROLASE
Ref.: CRYSTALLOGRAPHIC EVIDENCE FOR DOXORUBICIN BINDING TO THE RECEPTOR-BINDING SITE IN CLOSTRIDIUM BOTULINUM NEUROTOXIN B. ACTA CRYSTALLOGR.,SECT.D V. 57 1743 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DM2 A:3001;
Valid;
none;
Kd = 9.4 uM
543.519 C27 H29 N O11 C[C@H...
SO4 A:1292;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
ZN A:1291;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I1E 2.5 Å EC: 3.4.24.69 CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH DOXORUBICIN CLOSTRIDIUM BOTULINUM BOTULINUM NEUROTOXIN METALLOPROTEASE COMPLEX DOXORUBICIN HYDROLASE
Ref.: CRYSTALLOGRAPHIC EVIDENCE FOR DOXORUBICIN BINDING TO THE RECEPTOR-BINDING SITE IN CLOSTRIDIUM BOTULINUM NEUROTOXIN B. ACTA CRYSTALLOGR.,SECT.D V. 57 1743 2001
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1G9D ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
2 1I1E Kd = 9.4 uM DM2 C27 H29 N O11 C[C@H]1[C@....
3 1G9B ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
4 1G9C ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
5 1G9A ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1G9D ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
2 1I1E Kd = 9.4 uM DM2 C27 H29 N O11 C[C@H]1[C@....
3 1G9B ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
4 1G9C ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
5 1G9A ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1G9D ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
2 1I1E Kd = 9.4 uM DM2 C27 H29 N O11 C[C@H]1[C@....
3 1G9B ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
4 1G9C ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
5 1G9A ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DM2; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DM2 1 1
2 DM1 0.821782 0.864407
3 ERT 0.52 0.757576
Similar Ligands (3D)
Ligand no: 1; Ligand: DM2; 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 : 1I1E; Ligand: DM2; 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: 1i1e.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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