Receptor
PDB id Resolution Class Description Source Keywords
1UOO 2.35 Å EC: 3.4.21.26 PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN, S554A MUTANT WITH BOUND PEPTIDE LIGAND GLY-PHE-ARG-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 ARG PRO B:723;
Valid;
none;
Kd = 0.29 uM
476.558 n/a O=C([...
GOL A:1727;
Invalid;
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 ARG PRO; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY PHE ARG PRO 1 1
2 GLY PHE GLU PRO 0.747126 0.857143
3 GLY HIS ARG PRO 0.697917 0.916667
4 PHE ASN ARG PRO VAL 0.558559 0.903226
5 GLU PHE SER PRO 0.55102 0.816667
6 DPN PRO ARG 0.53 0.964286
7 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.526316 0.848485
8 GLY HIS ARG PRO NH2 0.509259 0.883333
9 DPN PRO DAR CYS NH2 0.509259 0.929825
10 PHE PRO ARG 0.485437 0.928571
11 DPN PRO DAR ILE NH2 0.482143 0.883333
12 DPN PRO DAR DTH NH2 0.482143 0.885246
13 ARG PRO GLY ASN PHE PHE GLN SER ARG PRO 0.478261 0.797101
14 GLY ARG PHE GLN VAL THR 0.472222 0.728814
15 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.459259 0.833333
16 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.459259 0.808824
17 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.44898 0.785714
18 SER TRP PHE PRO 0.448276 0.716418
19 ARG SEP PRO VAL PHE SER 0.447761 0.771429
20 ACE TRP ARG VAL PRO 0.443548 0.846154
21 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.430556 0.811594
22 VAL MET ALA PRO ARG THR LEU PHE LEU 0.429577 0.774648
23 GLY SER ASP PRO PHE LYS 0.428571 0.777778
24 MAA LYS PRO PHE 0.428571 0.733333
25 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.426471 0.846154
26 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.425676 0.797101
27 MET TRP ARG PRO TRP 0.425373 0.779412
28 ASP GLY PTR MET PRO 0.422764 0.675676
29 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.422222 0.794118
30 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.421488 0.754098
31 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.421053 0.777778
32 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.42029 0.774648
33 ARG PRO MET THR PHE LYS GLY ALA LEU 0.42 0.788732
34 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.41958 0.7
35 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.419355 0.753425
36 GLY ASN PHE LEU GLN SER ARG 0.419355 0.671642
37 LEU PRO PHE ASP ARG THR THR ILE MET 0.417808 0.777778
38 SER SER TYR ARG ARG PRO VAL GLY ILE 0.415493 0.763889
39 THR LYS PRO ARG 0.413462 0.912281
40 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.413333 0.788732
41 ARG PRO PRO GLY PHE SER PRO PHE ARG 0.412698 0.9
42 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.410256 0.823529
43 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.409722 0.823529
44 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.409396 0.727273
45 VAL PRO LEU ARG PRO MET THR TYR 0.408451 0.743243
46 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.406897 0.835821
47 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.406667 0.797101
48 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.404412 0.757576
49 LEU PRO PHE GLU ARG ALA THR VAL MET 0.403974 0.8
50 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.403974 0.797101
51 GLY PRO ARG PRO 0.403846 0.864407
52 ARG PHE PRO LEU THR PHE GLY TRP 0.402597 0.788732
53 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.402597 0.777778
54 LEU ASN PHE PRO ILE SER PRO 0.401575 0.714286
55 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.4 0.75
56 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.4 0.84375
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
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