Receptor
PDB id Resolution Class Description Source Keywords
1UOQ 2.1 Å EC: 3.4.21.26 PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN, S554A MUTANT WITH BOUND PEPTIDE LIGAND GLU-PHE-SER-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
GLU PHE SER PRO B:723;
Valid;
none;
submit data
477.494 n/a O=C(N...
GOL A:1711;
A:1712;
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
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: GLU PHE SER PRO; Similar ligands found: 71
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU PHE SER PRO 1 1
2 GLY PHE GLU PRO 0.644444 0.925926
3 GLU VAL PTR GLU SER PRO 0.59633 0.782609
4 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.545455 0.857143
5 SER TRP PHE PRO 0.542056 0.868852
6 GLY PHE ARG PRO 0.534653 0.833333
7 LEU ASN PHE PRO ILE SER PRO 0.508772 0.84375
8 GLY SER ASP PRO PHE LYS 0.504505 0.947368
9 ACE GLN PM3 GLU GLU ILE PRO 0.495652 0.742424
10 TYR PRO PHE PHE NH2 0.490196 0.8
11 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.471545 0.84375
12 LEU PRO SER PHE GLU THR ALA LEU 0.468254 0.885246
13 ARG THR PHE SER PRO THR TYR GLY LEU 0.467153 0.75
14 GLU LYS PRO SER SER SER 0.466667 0.912281
15 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.459016 0.857143
16 THR PRO PRO SER PRO PHE 0.457944 0.898305
17 ASP ILE ALA TYR TYR THR SER GLU PRO 0.455285 0.818182
18 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.455224 0.80303
19 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.453901 0.84375
20 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.44898 0.810345
21 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.447761 0.779412
22 ARG SEP PRO VAL PHE SER 0.44697 0.742857
23 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.440678 0.864407
24 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.439716 0.787879
25 TRP ASP ILE PRO PHE 0.435185 0.862069
26 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.435185 0.862069
27 ASP ILE ASN TYR TYR THR SER GLU PRO 0.435115 0.80597
28 LEU PHE GLY TYR PRO VAL TYR VAL 0.434109 0.796875
29 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.432836 0.617284
30 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.431818 0.80597
31 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.431818 0.83871
32 ASP ILE ASN TYS TYS THR SER GLU PRO 0.430769 0.658537
33 SER PRO ILE VAL PRO SER PHE ASP MET 0.42963 0.80597
34 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.425532 0.782609
35 GLU GLN TYR LYS PHE TYR SER VAL 0.425 0.661538
36 ASP GLY PTR MET PRO 0.425 0.708333
37 DPN PRO DAR CYS NH2 0.424779 0.758065
38 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.42446 0.772727
39 DPN PRO ARG 0.420561 0.8
40 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.41958 0.621951
41 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.419118 0.870968
42 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.419118 0.769231
43 GLU THR PHE TYR VAL ASP GLY 0.418803 0.630769
44 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.416667 0.69863
45 ILE THR ASP GLN VAL PRO PHE SER VAL 0.416058 0.870968
46 SER ASP ILE LEU PHE PRO ALA ASP SER 0.414062 0.885246
47 1IP CYS PHE SER LYS PRO ARG 0.413043 0.80597
48 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.412587 0.818182
49 SER PRO 0.4125 0.925926
50 HIS PRO PHE 0.411215 0.783333
51 LEU PRO PHE GLU LYS SER THR VAL MET 0.408451 0.818182
52 HIS SER LEU PHE HIS PUK THR PRO 0.408163 0.779412
53 ASP PHE GLU GLU ILE 0.407767 0.62069
54 PHE ASN ARG PRO VAL 0.406504 0.784615
55 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.40625 0.671875
56 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.404412 0.796875
57 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.404412 0.735294
58 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.404412 0.796875
59 ILE MET ASP GLN VAL PRO PHE SER VAL 0.404255 0.830769
60 GLU THR VAL ARG PHE GLN SER ASP 0.403101 0.646154
61 LEU SER SER PRO VAL THR LYS SER PHE 0.402985 0.83871
62 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.402878 0.864407
63 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.402878 0.772727
64 GLY GLY CYS PHE SER LYS PRO LYS MYR 0.402778 0.857143
65 DPN PRO DAR DTH NH2 0.401709 0.809524
66 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.401515 0.830769
67 SER LEU PHE HIS 22G THR PRO 0.401361 0.757143
68 ALA THR PRO PHE GLN GLU 0.4 0.877193
69 LEU SER PRO ASP SER PHE LEU ASN ASP 0.4 0.610169
70 SER ASP PTR MET ASN MET THR PRO 0.4 0.72
71 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.4 0.809524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EQ9; Ligand: X97; 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: 3eq9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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