Receptor
PDB id Resolution Class Description Source Keywords
5OM3 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ALPHA1-ANTICHYMOTRYPSIN VARIANT DBS-I5: CLEAVABLE DRUG-BINDING SERPIN FOR DOXYCYCLINE HOMO SAPIENS SERPIN ALPHA1-ANTICHYMOTRYPSIN DOXYCYCLINE-BINDING PROTEINCLEAVABLE RCL TRANSPORT PROTEIN
Ref.: DESIGN OF AN ALLOSTERICALLY MODULATED DOXYCYCLINE A DOXORUBICIN DRUG-BINDING PROTEIN. PROC. NATL. ACAD. SCI. V. 115 5744 2018 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DXT B:501;
Valid;
none;
submit data
444.435 C22 H24 N2 O8 C[C@H...
PEG A:401;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OM2 1.47 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ALPHA1-ANTICHYMOTRYPSIN VARIANT DBS-I1: BINDING SERPIN FOR DOXYCYCLINE HOMO SAPIENS SERPIN ALPHA1-ANTICHYMOTRYPSIN PROTEIN DESIGN DOXYCYCLINEPROTEIN TRANSPORT PROTEIN
Ref.: DESIGN OF AN ALLOSTERICALLY MODULATED DOXYCYCLINE A DOXORUBICIN DRUG-BINDING PROTEIN. PROC. NATL. ACAD. SCI. V. 115 5744 2018 U.S.A.
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 6FTP - DM2 C27 H29 N O11 C[C@H]1[C@....
2 5OM7 - DM2 C27 H29 N O11 C[C@H]1[C@....
3 5OM2 - DXT C22 H24 N2 O8 C[C@H]1c2c....
4 5OM6 - CIT C6 H8 O7 C(C(=O)O)C....
5 5OM3 - DXT C22 H24 N2 O8 C[C@H]1c2c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 6FTP - DM2 C27 H29 N O11 C[C@H]1[C@....
2 5OM7 - DM2 C27 H29 N O11 C[C@H]1[C@....
3 5OM2 - DXT C22 H24 N2 O8 C[C@H]1c2c....
4 5OM6 - CIT C6 H8 O7 C(C(=O)O)C....
5 5OM3 - DXT C22 H24 N2 O8 C[C@H]1c2c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 6FTP - DM2 C27 H29 N O11 C[C@H]1[C@....
2 5OM7 - DM2 C27 H29 N O11 C[C@H]1[C@....
3 5OM2 - DXT C22 H24 N2 O8 C[C@H]1c2c....
4 5OM6 - CIT C6 H8 O7 C(C(=O)O)C....
5 5OM3 - DXT C22 H24 N2 O8 C[C@H]1c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DXT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DXT 1 1
2 TAC 0.427184 0.929825
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OM2; Ligand: DXT; 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: 5om2.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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