Receptor
PDB id Resolution Class Description Source Keywords
3PEE 2.1 Å NON-ENZYME: TOXIN_VIRAL STRUCTURE OF THE C. DIFFICILE TCDB CYSTEINE PROTEASE DOMAIN CLOSTRIDIUM DIFFICILE CLAN CD CYSTEINE PROTEASE PROTEASE INOSITOL HEXAKISPHOSPHA
Ref.: DEFINING AN ALLOSTERIC CIRCUIT IN THE CYSTEINE PROT DOMAIN OF CLOSTRIDIUM DIFFICILE TOXINS. NAT.STRUCT.MOL.BIOL. V. 18 364 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:255;
 Invalid;
 none;
 submit data
40.078 Ca [Ca+2...
IHP A:255;
B:256;
 Valid;
Valid;
 none;
none;
 submit data
660.035 C6 H18 O24 P6 C1(C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PA8 2 Å NON-ENZYME: TOXIN_VIRAL STRUCTURE OF THE C. DIFFICILE TCDB CYSTEINE PROTEASE DOMAIN WITH A PEPTIDE INHIBITOR CLOSTRIDIUM DIFFICILE CLAN CD CYSTEINE PROTEASE PROTEASE TOXIN TOXIN-PEPTIDE INCOMPLEX
Ref.: RATIONAL DESIGN OF INHIBITORS AND ACTIVITY-BASED PR TARGETING CLOSTRIDIUM DIFFICILE VIRULENCE FACTOR TC CHEM.BIOL. V. 17 1201 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 3PA8 - IHP C6 H18 O24 P6 C1(C(C(C(C....
2 3PEE - IHP C6 H18 O24 P6 C1(C(C(C(C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 3PA8 - IHP C6 H18 O24 P6 C1(C(C(C(C....
2 3PEE - IHP C6 H18 O24 P6 C1(C(C(C(C....
3 3HO6 - IHP C6 H18 O24 P6 C1(C(C(C(C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 3PA8 - IHP C6 H18 O24 P6 C1(C(C(C(C....
2 3PEE - IHP C6 H18 O24 P6 C1(C(C(C(C....
3 3HO6 - 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 : 3PA8; 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: 3pa8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3PA8; Ligand: 621; 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: 3pa8.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3PA8; 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: 3) in the query (biounit: 3pa8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3PA8; Ligand: 621; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3pa8.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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