Receptor
PDB id Resolution Class Description Source Keywords
3R9V 1.9 Å NON-ENZYME: OTHER COCRYSTAL STRUCTURE OF PROTEOLYTICALLY TRUNCATED FORM OF IPA SHIGELLA FLEXNERI BOUND TO DEOXYCHOLATE SHIGELLA FLEXNERI TYPE III SECRETION SYSTEM TIP PROTEIN DEOXYCHOLATE CELL I
Ref.: IDENTIFICATION OF THE BILE SALT BINDING SITE ON IPA SHIGELLA FLEXNERI AND THE INFLUENCE OF LIGAND BINDI IPAD STRUCTURE. PROTEINS V. 80 935 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DXC B:1;
B:323;
Valid;
Valid;
none;
none;
submit data
392.572 C24 H40 O4 C[C@H...
GOL A:323;
A:324;
A:3968;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R9V 1.9 Å NON-ENZYME: OTHER COCRYSTAL STRUCTURE OF PROTEOLYTICALLY TRUNCATED FORM OF IPA SHIGELLA FLEXNERI BOUND TO DEOXYCHOLATE SHIGELLA FLEXNERI TYPE III SECRETION SYSTEM TIP PROTEIN DEOXYCHOLATE CELL I
Ref.: IDENTIFICATION OF THE BILE SALT BINDING SITE ON IPA SHIGELLA FLEXNERI AND THE INFLUENCE OF LIGAND BINDI IPAD STRUCTURE. PROTEINS V. 80 935 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3R9V - DXC C24 H40 O4 C[C@H](CCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3R9V - DXC C24 H40 O4 C[C@H](CCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3R9V - DXC C24 H40 O4 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DXC; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 DXC 1 1
2 4OA 0.619048 0.972222
3 CHD 0.609195 1
4 GCH 0.485149 0.714286
5 JN3 0.478261 1
6 82R 0.425743 0.767442
7 LOA 0.424242 0.868421
8 LHP 0.415842 0.846154
9 3KL 0.408163 0.891892
10 AOM 0.404762 0.857143
11 AON 0.404762 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R9V; Ligand: DXC; 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: 3r9v.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3R9V; Ligand: DXC; 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: 3r9v.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3R9V; Ligand: DXC; 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: 3r9v.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3R9V; Ligand: DXC; 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: 3r9v.bio3) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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