Receptor
PDB id Resolution Class Description Source Keywords
4PYW 1.91 Å NON-ENZYME: OTHER 1.92 ANGSTROM CRYSTAL STRUCTURE OF A1AT:TTAI TERNARY COMPLEX HOMO SAPIENS SERPIN HYDROLASE INHIBITOR
Ref.: AN INTEGRATIVE APPROACH COMBINING ION MOBILITY MASS SPECTROMETRY, X-RAY CRYSTALLOGRAPHY AND NMR SPECTRO STUDY THE CONFORMATIONAL DYNAMICS OF ALPHA 1 -ANTIT UPON LIGAND BINDING. PROTEIN SCI. 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE THR THR ALA ILE NH2 B:1;
C:1;
Valid;
Valid;
none;
none;
submit data
446.525 n/a O=C([...
GOL A:401;
A:402;
Invalid;
Invalid;
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
4PYW 1.91 Å NON-ENZYME: OTHER 1.92 ANGSTROM CRYSTAL STRUCTURE OF A1AT:TTAI TERNARY COMPLEX HOMO SAPIENS SERPIN HYDROLASE INHIBITOR
Ref.: AN INTEGRATIVE APPROACH COMBINING ION MOBILITY MASS SPECTROMETRY, X-RAY CRYSTALLOGRAPHY AND NMR SPECTRO STUDY THE CONFORMATIONAL DYNAMICS OF ALPHA 1 -ANTIT UPON LIGAND BINDING. PROTEIN SCI. 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4PYW - ACE THR THR ALA ILE NH2 n/a n/a
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 4PYW - ACE THR THR ALA ILE NH2 n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4PYW - ACE THR THR ALA ILE NH2 n/a n/a
2 2VDY - HCY C21 H30 O5 C[C@]12CCC....
3 2V95 - HCY C21 H30 O5 C[C@]12CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE THR THR ALA ILE NH2; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE THR THR ALA ILE NH2 1 1
2 ACE THR VAL ALA SER SER NH2 0.515152 0.785714
3 ACE PHE ALA THR ALA NH2 0.445946 0.761905
4 ALA THR ALA ALA 0.440678 0.810811
5 ALA ILE ALA VAL 0.421875 0.789474
6 ASP GLN ILE ILE 0.40625 0.810811
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PYW; Ligand: ACE THR THR ALA ILE NH2; 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: 4pyw.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4PYW; Ligand: ACE THR THR ALA ILE NH2; 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: 4pyw.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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