Receptor
PDB id Resolution Class Description Source Keywords
3EEB 2.1 Å NON-ENZYME: TOXIN_VIRAL STRUCTURE OF THE V. CHOLERAE RTX CYSTEINE PROTEASE DOMAIN VIBRIO CHOLERAE V. CHOLERAE REPEATS-IN-TOXIN RTX MARTX CYSTEINE PROTEASEINOSITOL HEXAKISPHOSPHATE TOXIN
Ref.: SMALL MOLECULE-INDUCED ALLOSTERIC ACTIVATION OF THE CHOLERAE RTX CYSTEINE PROTEASE DOMAIN SCIENCE V. 322 265 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IHP A:210;
B:210;
 Valid;
Valid;
 none;
none;
 Kd = 1.3 uM
660.035 C6 H18 O24 P6 C1(C(...
NA A:211;
B:211;
 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
3EEB 2.1 Å NON-ENZYME: TOXIN_VIRAL STRUCTURE OF THE V. CHOLERAE RTX CYSTEINE PROTEASE DOMAIN VIBRIO CHOLERAE V. CHOLERAE REPEATS-IN-TOXIN RTX MARTX CYSTEINE PROTEASEINOSITOL HEXAKISPHOSPHATE TOXIN
Ref.: SMALL MOLECULE-INDUCED ALLOSTERIC ACTIVATION OF THE CHOLERAE RTX CYSTEINE PROTEASE DOMAIN SCIENCE V. 322 265 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 3EEB Kd = 1.3 uM IHP C6 H18 O24 P6 C1(C(C(C(C....
2 3GCD - IHP C6 H18 O24 P6 C1(C(C(C(C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 3EEB Kd = 1.3 uM IHP C6 H18 O24 P6 C1(C(C(C(C....
2 3GCD - IHP C6 H18 O24 P6 C1(C(C(C(C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 3EEB Kd = 1.3 uM IHP C6 H18 O24 P6 C1(C(C(C(C....
2 3GCD - IHP C6 H18 O24 P6 C1(C(C(C(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IHP; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 IHP 1 1
2 I6P 1 1
3 I5P 0.652174 1
4 5MY 0.652174 1
5 5IP 0.652174 1
6 IP5 0.652174 1
7 I0P 0.608696 0.965517
8 O81 0.6 0.965517
9 2YN 0.6 0.965517
10 I7P 0.6 0.965517
11 I8P 0.6 0.965517
12 I4P 0.571429 1
13 5A2 0.555556 0.8
14 4WZ 0.555556 0.8
15 5A3 0.555556 0.8
16 2IP 0.545455 0.933333
17 4IP 0.538462 0.965517
18 ITP 0.52 0.933333
19 IP2 0.5 0.933333
20 I3S 0.481481 0.933333
21 I3P 0.481481 0.933333
22 I4D 0.48 0.9
23 0EJ 0.46875 0.823529
24 4WY 0.454545 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: IHP; Similar ligands found: 1
No: Ligand Similarity coefficient
1 IHS 0.9562
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EEB; Ligand: IHP; 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: 3eeb.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3EEB; Ligand: IHP; 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: 3eeb.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback