Receptor
PDB id Resolution Class Description Source Keywords
6FTP 1.8 Å NON-ENZYME: OTHER CRYSTAL FORM 1 OF ALPHA1-ANTICHYMOTRYPSIN VARIANT DBS-II-ALL ALLOSTERICALLY MODULATED DRUG-BINDING SERPIN FOR DOXORUBICI HOMO SAPIENS SERPIN ALPHA1-ANTICHYMOTRYPSIN DOXORUBICIN-BINDING PROTEINALLOSTERICALLY TRIGGERED DRUG RELEASE 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
DM2 B:501;
 Valid;
 none;
 submit data
543.519 C27 H29 N O11 C[C@H...
EDO A:403;
A:401;
A:402;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HGI 1.52 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ALPHA1-ANTICHYMOTRYPSIN VARIANT NEWBG-I BINDING GLOBULIN IN COMPLEX WITH CORTICOSTERONE HOMO SAPIENS SERPIN ALPHA1-ANTICHYMOTRYPSIN COMPUTATIONAL PROTEIN DESIGTRANSPORT PROTEIN
Ref.: NEWBG: A SURROGATE CORTICOSTEROID-BINDING GLOBULIN UNPRECEDENTEDLY HIGH LIGAND RELEASE EFFICACY. J.STRUCT.BIOL. V. 207 169 2019
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6FTP - DM2 C27 H29 N O11 C[C@H]1[C@....
2 6HGL - TES C19 H28 O2 C[C@]12CC[....
3 6HGG Kd = 3.8 uM HCY C21 H30 O5 C[C@]12CCC....
4 5OM7 - DM2 C27 H29 N O11 C[C@H]1[C@....
5 6HGI Kd = 0.6 uM C0R C21 H30 O4 C[C@]12CCC....
6 6HGF Kd = 9.6 uM HCY C21 H30 O5 C[C@]12CCC....
7 5OM2 - DXT C22 H24 N2 O8 C[C@H]1c2c....
8 6HGK - STR C21 H30 O2 CC(=O)[C@H....
9 5OM6 - CIT C6 H8 O7 C(C(=O)O)C....
10 5OM3 - DXT C22 H24 N2 O8 C[C@H]1c2c....
11 6HGJ Kd = 41.6 uM AS4 C21 H28 O5 C[C@]12CCC....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6FTP - DM2 C27 H29 N O11 C[C@H]1[C@....
2 6HGL - TES C19 H28 O2 C[C@]12CC[....
3 6HGG Kd = 3.8 uM HCY C21 H30 O5 C[C@]12CCC....
4 5OM7 - DM2 C27 H29 N O11 C[C@H]1[C@....
5 6HGI Kd = 0.6 uM C0R C21 H30 O4 C[C@]12CCC....
6 6HGF Kd = 9.6 uM HCY C21 H30 O5 C[C@]12CCC....
7 5OM2 - DXT C22 H24 N2 O8 C[C@H]1c2c....
8 6HGK - STR C21 H30 O2 CC(=O)[C@H....
9 5OM6 - CIT C6 H8 O7 C(C(=O)O)C....
10 5OM3 - DXT C22 H24 N2 O8 C[C@H]1c2c....
11 6HGJ Kd = 41.6 uM AS4 C21 H28 O5 C[C@]12CCC....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6FTP - DM2 C27 H29 N O11 C[C@H]1[C@....
2 6HGL - TES C19 H28 O2 C[C@]12CC[....
3 6HGG Kd = 3.8 uM HCY C21 H30 O5 C[C@]12CCC....
4 5OM7 - DM2 C27 H29 N O11 C[C@H]1[C@....
5 6HGI Kd = 0.6 uM C0R C21 H30 O4 C[C@]12CCC....
6 6HGF Kd = 9.6 uM HCY C21 H30 O5 C[C@]12CCC....
7 5OM2 - DXT C22 H24 N2 O8 C[C@H]1c2c....
8 6HGK - STR C21 H30 O2 CC(=O)[C@H....
9 5OM6 - CIT C6 H8 O7 C(C(=O)O)C....
10 5OM3 - DXT C22 H24 N2 O8 C[C@H]1c2c....
11 6HGJ Kd = 41.6 uM AS4 C21 H28 O5 C[C@]12CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DM2; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DM2 1 1
2 DM1 0.821782 0.864407
3 ERT 0.52 0.757576
Similar Ligands (3D)
Ligand no: 1; Ligand: DM2; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HGI; Ligand: C0R; 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: 6hgi.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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