Receptor
PDB id Resolution Class Description Source Keywords
3IUQ 2.1 Å EC: 3.-.-.- APPEP_D622N+PP CLOSED STATE AEROMONAS PUNCTATA PROLYL ENDOPEPTIDASE HYDROLASE
Ref.: INDUCED-FIT MECHANISM FOR PROLYL ENDOPEPTIDASE J.BIOL.CHEM. V. 285 21487 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:701;
A:702;
A:703;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZPR A:700;
Valid;
none;
submit data
330.378 C18 H22 N2 O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IVM 2.05 Å EC: 3.-.-.- APPEP_WT+PP CLOSED STATE AEROMONAS PUNCTATA PROLYL ENDOPEPTIDASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: INDUCED-FIT MECHANISM FOR PROLYL ENDOPEPTIDASE J.BIOL.CHEM. V. 285 21487 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 283 families.
1 3IVM - ZPR C18 H22 N2 O4 c1ccc(cc1)....
2 3IUQ - ZPR C18 H22 N2 O4 c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 235 families.
1 3IVM - ZPR C18 H22 N2 O4 c1ccc(cc1)....
2 3IUQ - ZPR C18 H22 N2 O4 c1ccc(cc1)....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3IVM - ZPR C18 H22 N2 O4 c1ccc(cc1)....
2 3IUQ - ZPR C18 H22 N2 O4 c1ccc(cc1)....
3 2BKL - ZAH C16 H20 N2 O5 C[C@@H](C(....
4 3DDU ic50 = 40 nM 552 C19 H17 Cl F N3 O3 c1cc(ccc1C....
5 1E8N - BE2 GLY PHE GLY PRO PHE GLY PHE ALA n/a n/a
6 1O6G - GLY SIN PRO n/a n/a
7 1E8M - P0H C15 H18 N2 O5 c1ccc(cc1)....
8 3EQ9 ic50 = 0.81 nM X97 C28 H32 N4 O4 c1ccc(cc1)....
9 1UOP - GLY PHE GLU PRO n/a n/a
10 1O6F - GLY SIN PRO n/a n/a
11 1UOQ - GLU PHE SER PRO n/a n/a
12 1UOO Kd = 0.29 uM GLY PHE ARG PRO n/a n/a
13 4BCD ic50 = 0.033 uM TDV C27 H30 F N5 O2 c1ccc(cc1)....
14 1H2Z - GLY SIN PRO n/a n/a
15 1QFM - SGL C3 H8 O3 S C([C@H](CS....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZPR; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 ZPR 1 1
2 ACE PHE PRO PRO PRO PRO THR 0.488636 0.788462
3 PRO PHQ PHE 0.487805 0.814815
4 ALZ 0.46988 0.762712
5 ALA PRO PRO ALA 0.450704 0.716981
6 PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.415584 0.703704
7 PRO PRO PRO PRO PRO PRO PRO PRO 0.415584 0.703704
8 P0H 0.414634 0.814815
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IVM; Ligand: ZPR; 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: 3ivm.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3IVM; Ligand: ZPR; 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: 3ivm.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback