Receptor
PDB id Resolution Class Description Source Keywords
5EHH 2.38 Å EC: 3.4.14.4 STRUCTURE OF HUMAN DPP3 IN COMPLEX WITH ENDOMORPHIN-2. HOMO SAPIENS INHIBITOR-COMPLEX PEPTIDASE ZINC-HYDROLASE HYDROLASE
Ref.: SUBSTRATE COMPLEXES OF HUMAN DIPEPTIDYL PEPTIDASE I THE MECHANISM OF ENZYME INHIBITION. SCI REP V. 6 23787 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TYR PRO PHE PHE NH2 B:1;
Valid;
none;
submit data
573.694 n/a O=C(N...
MG A:804;
A:802;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
K A:803;
Part of Protein;
none;
submit data
39.098 K [K+]
ZN A:801;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5E2Q 2.4 Å EC: 3.4.14.4 STRUCTURE OF HUMAN DPP3 IN COMPLEX WITH ANGIOTENSIN-II HOMO SAPIENS COMPLEX PEPTIDASE ZINC-HYDROLASE HYDROLASE
Ref.: SUBSTRATE COMPLEXES OF HUMAN DIPEPTIDYL PEPTIDASE I THE MECHANISM OF ENZYME INHIBITION. SCI REP V. 6 23787 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5E33 - TYR GLY GLY PHE MET n/a n/a
2 5E2Q Kd = 1.64 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
3 5E3A Kd = 3.6 uM TYR GLY GLY PHE LEU n/a n/a
4 5EHH - TYR PRO PHE PHE NH2 n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5E33 - TYR GLY GLY PHE MET n/a n/a
2 5E2Q Kd = 1.64 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
3 5E3A Kd = 3.6 uM TYR GLY GLY PHE LEU n/a n/a
4 5EHH - TYR PRO PHE PHE NH2 n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5E33 - TYR GLY GLY PHE MET n/a n/a
2 5E2Q Kd = 1.64 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
3 5E3A Kd = 3.6 uM TYR GLY GLY PHE LEU n/a n/a
4 5EHH - TYR PRO PHE PHE NH2 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TYR PRO PHE PHE NH2; Similar ligands found: 92
No: Ligand ECFP6 Tc MDL keys Tc
1 TYR PRO PHE PHE NH2 1 1
2 TYR PRO TYR 0.636364 0.962963
3 DPN PRO DAR CYS NH2 0.567308 0.725806
4 ALA THR PRO PHE GLN GLU 0.556701 0.842105
5 DPN PRO ARG 0.545455 0.725806
6 DPN PRO DAR DTH NH2 0.537037 0.75
7 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.530973 0.822581
8 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.528 0.84127
9 DPN PRO DAR ILE NH2 0.522936 0.692308
10 PHE PRO ARG 0.514852 0.721311
11 GLY SER ASP PRO PHE LYS 0.504425 0.758065
12 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.503937 0.883333
13 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.5 0.779412
14 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.5 0.757143
15 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.491379 0.894737
16 DHI PRO PHE HIS LEU LEU VAL TYR 0.489362 0.854839
17 GLU PHE SER PRO 0.475728 0.79661
18 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.474453 0.854839
19 VAL TYR ILE HIS PRO PHE 0.473684 0.854839
20 SER SER PHE TYR PRO SEP ALA GLU GLY 0.472868 0.791045
21 LEU PHE GLY TYR PRO VAL TYR VAL 0.472868 0.883333
22 TYR PRO LYS ARG ILE ALA 0.472441 0.761194
23 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.472222 0.75
24 TRP ASP ILE PRO PHE 0.472222 0.75
25 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.470149 0.883333
26 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.47 0.758621
27 MAA LYS PRO PHE 0.46789 0.77193
28 PRO ALA PRO PHE ALA ALA ALA 0.461538 0.807018
29 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.461538 0.8
30 PRO ALA PRO PHE ALA SER ALA 0.459016 0.774194
31 ACE PHE HIS PRO ALA NH2 0.45614 0.783333
32 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.45 0.854839
33 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.448529 0.883333
34 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.448529 0.883333
35 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.448276 0.688312
36 GLY PHE GLU PRO 0.447619 0.836364
37 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.447368 0.854839
38 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.444444 0.757576
39 ALA DAL PRO PHE NIT 0.443478 0.705882
40 VAL PRO TYR SER SER ALA GLN NAG 0.442748 0.742857
41 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.442623 0.913793
42 ARG VAL SER PRO SER THR SER TYR THR PRO 0.441667 0.822581
43 LYS PRO PHE PTR VAL ASN VAL NH2 0.441176 0.742857
44 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.440559 0.84127
45 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.439716 0.84127
46 MET TYR TRP TYR PRO TYR 0.438462 0.84127
47 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.438356 0.828125
48 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.43609 0.716418
49 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.434783 0.791045
50 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.433566 0.779412
51 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.432624 0.868852
52 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.431818 0.761194
53 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.431507 0.828125
54 TYR SEP PRO THR SEP PRO SER 0.429752 0.73913
55 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.42963 0.746479
56 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.427586 0.80303
57 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.427536 0.735294
58 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.427536 0.693333
59 MAA LPH PRO PHE 4LZ 0.425373 0.742857
60 SER TYR SEP PRO THR SEP PRO SEP TYR SER 0.425197 0.761194
61 PIV HIS PRO PHE HIS LPL TYR TYR SER 0.423841 0.779412
62 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.423358 0.779412
63 TYR TYR SER ILE ILE PRO HIS SER ILE 0.423358 0.779412
64 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.422222 0.75
65 TYR TYR SER ILE ALA PRO HIS SER ILE 0.421429 0.779412
66 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.421053 0.736111
67 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.421053 0.726027
68 LEU PRO PHE GLU LYS SER THR VAL MET 0.41958 0.685714
69 PHE ASN PHE PRO GLN ILE THR 0.418605 0.769231
70 ALA CYS SEP PRO GLN PHE GLY 0.416667 0.657143
71 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.416107 0.80303
72 PHE PRO THR LYS ASP VAL ALA LEU 0.414815 0.75
73 THR PRO PRO SER PRO PHE 0.413793 0.803279
74 LEU PRO PHE ASP LYS THR THR ILE MET 0.412587 0.695652
75 SER ASP ILE LEU PHE PRO ALA ASP SER 0.412214 0.712121
76 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.410256 0.736111
77 PRO ALA PRO PHE PRO ALA NH2 0.408696 0.775862
78 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.406897 0.80303
79 ARG SEP PRO VAL PHE SER 0.405797 0.635135
80 ALA PRO ALA TRP LEU PHE GLU ALA 0.405594 0.777778
81 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.404412 0.738462
82 ILE THR ASP GLN VAL PRO PHE SER VAL 0.404255 0.716418
83 01B PRO PRO ALA NH2 0.40367 0.79661
84 SIN ALA LEU PRO PHE NIT 0.403101 0.680556
85 BOC HIS PRO PHE HIS STA LEU PHE 0.402778 0.704225
86 TYR GLN PHE 0.401961 0.678571
87 TYR GLY GLY PHE LEU 0.401786 0.683333
88 LEU ASN PHE PRO ILE SER PRO 0.401575 0.695652
89 SIN ALA ALA PRO PHE NIT 0.401575 0.7
90 SER TRP PHE PRO 0.4 0.806452
91 MDL 0.4 0.723077
92 TRP PRO TRP 0.4 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
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