Receptor
PDB id Resolution Class Description Source Keywords
1DP2 2.01 Å EC: 2.8.1.1 CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN RHODANESE AND LIPOA BOS TAURUS RHODANESE LIOPATE SULFURTRANSFERASE TRANSFERASE
Ref.: SPECIFIC INTERACTION OF LIPOATE AT THE ACTIVE SITE RHODANESE. BIOCHIM.BIOPHYS.ACTA V.1481 103 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LPB A:900;
Valid;
none;
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206.326 C8 H14 O2 S2 C1CSS...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DP2 2.01 Å EC: 2.8.1.1 CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN RHODANESE AND LIPOA BOS TAURUS RHODANESE LIOPATE SULFURTRANSFERASE TRANSFERASE
Ref.: SPECIFIC INTERACTION OF LIPOATE AT THE ACTIVE SITE RHODANESE. BIOCHIM.BIOPHYS.ACTA V.1481 103 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DP2 - LPB C8 H14 O2 S2 C1CSS[C@H]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 5WQK ic50 = 2.7 uM 7NC C17 H14 N2 O2 S CC1=CC(=O)....
2 5WQJ ic50 = 1.7 uM 7N3 C15 H12 N4 O3 S2 c1ccc2c(c1....
3 4JGT - PYR C3 H4 O3 CC(=O)C(=O....
4 1DP2 - LPB C8 H14 O2 S2 C1CSS[C@H]....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 5WQK ic50 = 2.7 uM 7NC C17 H14 N2 O2 S CC1=CC(=O)....
2 5WQJ ic50 = 1.7 uM 7N3 C15 H12 N4 O3 S2 c1ccc2c(c1....
3 4JGT - PYR C3 H4 O3 CC(=O)C(=O....
4 1DP2 - LPB C8 H14 O2 S2 C1CSS[C@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LPB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 LPB 1 1
2 LPA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DP2; Ligand: LPB; Similar sites found: 3
This union binding pocket(no: 1) in the query (biounit: 1dp2.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2TPS TPS 0.008346 0.43631 3.52423
2 2X05 X05 0.01203 0.41888 4.09556
3 1QF9 C5P 0.01282 0.43256 4.63918
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