Receptor
PDB id Resolution Class Description Source Keywords
1a7c 1.95 Å NON-ENZYME: OTHER HUMAN PLASMINOGEN ACTIVATOR INHIBITOR TYPE-1 IN COMPLEX WITH PENTAPEPTIDE HOMO SAPIENS SERINE PROTEASE INHIBITOR PAI-1 CARBOHYDRATE INHIBITOR COPROTEASE INHIBITOR-PEPTIDE COMPLEX HYDROLASE INHIBITOR-PEPCOMPLEX
Ref.: INTERFERING WITH THE INHIBITORY MECHANISM OF SERPIN CRYSTAL STRUCTURE OF A COMPLEX FORMED BETWEEN CLEAV PLASMINOGEN ACTIVATOR INHIBITOR TYPE 1 AND A REACTI LOOP PEPTIDE STRUCTURE V. 6 627 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE THR VAL ALA SER SER NH2 B:900;
C:910;
 Valid;
Valid;
 none;
none;
 Kd < 100 uM
505.549 n/a O=C([...
NAG A:954;
 Part of Protein;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG RIP D:1;
 Part of Protein;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G8R 2.19 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A NOVEL SMALL MOLECULE INACTIVATOR BOUN PLASMINOGEN ACTIVATOR INHIBITOR-1 HOMO SAPIENS SERPIN PAI-1 INHIBITOR BLOOD CLOTTING BLOOD CLOTTING-INHCOMPLEX
Ref.: MECHANISTIC CHARACTERIZATION AND CRYSTAL STRUCTURE SMALL MOLECULE INACTIVATOR BOUND TO PLASMINOGEN ACT INHIBITOR-1. PROC.NATL.ACAD.SCI.USA V. 110 E4941 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4G8R Kd = 22 nM 96P C25 H20 F3 N O12 c1cc(cc(c1....
2 1A7C Kd < 100 uM ACE THR VAL ALA SER SER NH2 n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4G8R Kd = 22 nM 96P C25 H20 F3 N O12 c1cc(cc(c1....
2 1A7C Kd < 100 uM ACE THR VAL ALA SER SER NH2 n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4G8R Kd = 22 nM 96P C25 H20 F3 N O12 c1cc(cc(c1....
2 1A7C Kd < 100 uM ACE THR VAL ALA SER SER NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE THR VAL ALA SER SER NH2; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE THR VAL ALA SER SER NH2 1 1
2 ACE THR THR ALA ILE NH2 0.515152 0.785714
3 VAL THR SER VAL VAL 0.478261 0.925
4 THR SER THR THR SER VAL ALA SER SER TRP 0.407767 0.75
5 SER LEU ALA ASN THR VAL ALA THR LEU 0.404255 0.906977
6 LYS SER ALA TPO THR THR VAL MET ASN PRO 0.404255 0.75
7 ACE PHE ALA THR ALA NH2 0.402439 0.790698
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE THR VAL ALA SER SER NH2; 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 : 4G8R; Ligand: 96P; 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: 4g8r.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4G8R; Ligand: 96P; 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: 4g8r.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
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