Receptor
PDB id Resolution Class Description Source Keywords
1UOP 1.85 Å EC: 3.4.21.26 PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN, S554A MUTANT WITH BOUND PEPTIDE LIGAND GLY-PHE-GLU-PRO SUS SCROFA HYDROLASE PROLYL OLIGOPEPTIDASE AMNESIA ALPHA/ BETA- HYDROLASE BETA-PROPELLER SERINE PROTEASE
Ref.: ELECTROSTATIC ENVIRONMENT AT THE ACTIVE SITE OF PROLYL OLIGOPEPTIDASE IS HIGHLY INFLUENTIAL DURING SUBSTRATE BINDING J.BIOL.CHEM. V. 278 48786 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLY PHE GLU PRO B:723;
Valid;
none;
submit data
447.468 n/a O=C([...
GOL A:1711;
A:1712;
A:1713;
A:1714;
A:1715;
A:1716;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
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
3EQ9 2.47 Å EC: 3.4.21.26 PROLYL OLIGOPEPTIDASE COMPLEXED WITH R-PRO-(DECARBOXY-PRO)-T INHIBITORS SUS SCROFA PROTEASE-INHIBITOR COMPLEX HYDROLASE PROTEASE SERINE PROTHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: PROLYL OLIGOPEPTIDASE INHIBITION BY N-ACYL-PRO-PYRROLIDINE-TYPE MOLECULES J.MED.CHEM. V. 51 7514 2008
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3DDU ic50 = 40 nM 552 C19 H17 Cl F N3 O3 c1cc(ccc1C....
2 1E8N - BE2 GLY PHE GLY PRO PHE GLY PHE ALA n/a n/a
3 1O6G - GLY SIN PRO n/a n/a
4 1E8M - P0H C15 H18 N2 O5 c1ccc(cc1)....
5 3EQ9 ic50 = 0.81 nM X97 C28 H32 N4 O4 c1ccc(cc1)....
6 1UOP - GLY PHE GLU PRO n/a n/a
7 1O6F - GLY SIN PRO n/a n/a
8 1UOQ - GLU PHE SER PRO n/a n/a
9 1UOO Kd = 0.29 uM GLY PHE ARG PRO n/a n/a
10 4BCD ic50 = 0.033 uM TDV C27 H30 F N5 O2 c1ccc(cc1)....
11 1H2Z - GLY SIN PRO n/a n/a
12 1QFM - SGL C3 H8 O3 S C([C@H](CS....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3DDU ic50 = 40 nM 552 C19 H17 Cl F N3 O3 c1cc(ccc1C....
2 1E8N - BE2 GLY PHE GLY PRO PHE GLY PHE ALA n/a n/a
3 1O6G - GLY SIN PRO n/a n/a
4 1E8M - P0H C15 H18 N2 O5 c1ccc(cc1)....
5 3EQ9 ic50 = 0.81 nM X97 C28 H32 N4 O4 c1ccc(cc1)....
6 1UOP - GLY PHE GLU PRO n/a n/a
7 1O6F - GLY SIN PRO n/a n/a
8 1UOQ - GLU PHE SER PRO n/a n/a
9 1UOO Kd = 0.29 uM GLY PHE ARG PRO n/a n/a
10 4BCD ic50 = 0.033 uM TDV C27 H30 F N5 O2 c1ccc(cc1)....
11 1H2Z - GLY SIN PRO n/a n/a
12 1QFM - SGL C3 H8 O3 S C([C@H](CS....
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: GLY PHE GLU PRO; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY PHE GLU PRO 1 1
2 GLY PHE ARG PRO 0.747126 0.857143
3 GLU PHE SER PRO 0.659091 0.90566
4 GLY HIS ARG PRO 0.509615 0.783333
5 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.481203 0.761905
6 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.477876 0.872727
7 SER TRP PHE PRO 0.472727 0.783333
8 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.470149 0.727273
9 ASP GLY PTR MET PRO 0.456897 0.705882
10 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.451852 0.774194
11 GLY SER ASP PRO PHE LYS 0.451327 0.857143
12 TYR PRO PHE PHE NH2 0.447619 0.836364
13 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.44697 0.872727
14 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.44186 0.716418
15 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.4375 0.872727
16 GLU VAL PTR GLU SER PRO 0.436975 0.705882
17 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.434109 0.8
18 ACE GLN PM3 GLU GLU ILE PRO 0.432203 0.786885
19 LYS THR PHE PRO PRO THR GLU PRO LYS 0.431818 0.827586
20 PHE ASN ARG PRO VAL 0.42735 0.774194
21 MAA LYS PRO PHE 0.425926 0.846154
22 ACE GLU VAL ASN PRO 0.425743 0.821429
23 LEU ASN PHE PRO ILE SER PRO 0.421488 0.75
24 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.421429 0.705882
25 GLY PHE 0.417722 0.604167
26 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.412214 0.761905
27 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.41 0.865385
28 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.404412 0.648649
29 ACE PHE HIS PRO ALA NH2 0.403509 0.789474
30 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.402985 0.75
31 DPN PRO ARG 0.4 0.821429
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EQ9; Ligand: X97; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 3eq9.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WTN FER 0.009569 0.41719 1.99203
2 3VRV YSD 0.02365 0.40714 2.58303
3 2BUC 008 0.0002221 0.45017 2.8169
4 1WM1 PTB 0.003113 0.42723 2.83912
5 5CXX FER 0.005516 0.41996 2.90909
6 1RWQ 5AP 0.000975 0.46245 2.95775
7 1A8S PPI 0.00009481 0.53784 5.12821
8 1A8U BEZ 0.000855 0.47984 5.41516
9 2OCI TYC 0.01771 0.40986 5.90551
10 3QM1 ZYC 0.006206 0.41755 6.03774
11 2VOH CIT 0.005024 0.40071 8.28025
12 3SJ0 DXC 0.03043 0.40059 9.85915
13 1XRO LEU 0.002096 0.4447 10.9215
14 2HU5 GLY PHE 0.0007348 0.42461 15.8076
15 5AOA PPI 0.01887 0.42403 17.1329
Feedback