Receptor
PDB id Resolution Class Description Source Keywords
1G9D 2.2 Å EC: 3.4.24.69 CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH AN INHIBITOR (EXPERIMENT 2) CLOSTRIDIUM BOTULINUM BOTULINUM NEUROTOXIN INHIBITOR COMPLEX HYDROLASE
Ref.: A NOVEL MECHANISM FOR CLOSTRIDIUM BOTULINUM NEUROTOXIN INHIBITION BIOCHEMISTRY V. 41 9795 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BAB A:1292;
A:1293;
Valid;
Valid;
none;
none;
ic50 ~ 7.5 uM
335.386 C17 H19 N8 c1cc2...
ZN A:1291;
A:1294;
Part of Protein;
Part of Protein;
none;
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: BAB; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BAB 1 1
2 BAK 0.405797 0.804878
3 BAH 0.405797 0.755556
Similar Ligands (3D)
Ligand no: 1; Ligand: BAB; Similar ligands found: 23
No: Ligand Similarity coefficient
1 BAZ 0.9635
2 BAI 0.9220
3 PT1 0.9106
4 OBI 0.8883
5 5FI 0.8882
6 YH5 0.8879
7 78H 0.8876
8 529 0.8868
9 QTH 0.8864
10 TMU 0.8853
11 292 0.8842
12 ZQC 0.8819
13 BRN 0.8808
14 8VJ 0.8796
15 1WQ 0.8784
16 N5Q 0.8770
17 APT 0.8756
18 EUB 0.8753
19 BPM 0.8751
20 3RM 0.8660
21 BQF 0.8621
22 DN6 0.8608
23 F83 0.8547
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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