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([...
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 (2D)
Ligand no: 1; Ligand: TYR PRO PHE PHE NH2; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 TYR PRO PHE PHE NH2 1 1
2 TYR PRO TYR 0.639535 0.963636
3 DPN PRO DAR CYS NH2 0.582524 0.730159
4 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.554455 0.866667
5 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.552632 0.870968
6 DPN PRO DAR DTH NH2 0.551402 0.753846
7 DPN PRO ARG 0.54 0.741935
8 DPN PRO DAR ILE NH2 0.537037 0.707692
9 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.536 0.857143
10 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.528 0.818182
11 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.523077 0.771429
12 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.507463 0.794118
13 HIS PRO PHE 0.5 0.813559
14 GLY SER ASP PRO PHE LYS 0.495575 0.761905
15 PHE PRO ARG 0.495146 0.737705
16 GLU PHE SER PRO 0.490196 0.8
17 DHI PRO PHE HIS LEU LEU VAL TYR 0.489051 0.857143
18 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.48855 0.885246
19 ALA THR PRO PHE GLN GLU 0.487179 0.816667
20 LEU PHE GLY TYR PRO VAL TYR VAL 0.484127 0.885246
21 ACE PHE HIS PRO ALA NH2 0.477477 0.786885
22 TYR ASP LEU SEP LEU PRO PHE PRO 0.474074 0.75
23 TYR PRO LYS ARG ILE ALA 0.472441 0.776119
24 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.465278 0.701299
25 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.464646 0.779661
26 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.462121 0.885246
27 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.462121 0.885246
28 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.460993 0.84375
29 LEU PRO SER PHE GLU THR ALA LEU 0.460938 0.742424
30 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.460432 0.782609
31 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.459854 0.857143
32 ALA DAL PRO PHE NIT 0.459459 0.710145
33 GLY PHE GLU PRO 0.456311 0.824561
34 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.452991 0.896552
35 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.452381 0.761194
36 PRO ALA PRO PHE ALA ALA ALA 0.452174 0.79661
37 PRO ALA PRO PHE ALA SER ALA 0.45 0.777778
38 ARG THR PHE SER PRO THR TYR GLY LEU 0.45 0.75
39 THR PRO PRO SER PRO PHE 0.449541 0.806452
40 TYR SEP PRO THR SEP PRO SER 0.449153 0.742857
41 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.448529 0.80597
42 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.448529 0.857143
43 LYS PRO PHE PTR VAL ASN VAL NH2 0.447761 0.746479
44 VAL PRO TYR SER SER ALA GLN NAG 0.445312 0.746479
45 PHE ASN PHE PRO GLN ILE THR 0.444444 0.784615
46 TRP ASP ILE PRO PHE 0.444444 0.770492
47 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.443662 0.857143
48 TYR TYR SER ILE ILE PRO HIS SER ILE 0.443609 0.782609
49 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.442748 0.772727
50 ACE PRO ALA PRO TYR 0.442308 0.819672
51 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.44186 0.760563
52 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.441667 0.931035
53 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.440559 0.80597
54 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.44 0.830769
55 LEU ASN PHE PRO ILE SER PRO 0.438017 0.710145
56 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.437956 0.75
57 GLU GLU ASN ASP PRO ASP TYR 0.4375 0.866667
58 BOC HIS PRO PHE HIS STA LEU PHE 0.437037 0.708333
59 ACE PRO ALA PRO PHE 0.436893 0.754098
60 LEU PRO PHE ASP LYS THR THR ILE MET 0.435714 0.690141
61 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.434483 0.80597
62 ALA PHE ARG ILE PRO LEU THR ARG 0.433824 0.680556
63 SER PRO ILE VAL PRO SER PHE ASP MET 0.433824 0.680556
64 ASP LEU PRO PHE 0.432432 0.770492
65 MET TYR TRP TYR PRO TYR 0.431818 0.84375
66 TYR TYR SER ILE ALA PRO HIS SER ILE 0.430657 0.782609
67 LEU PRO PHE ASP ARG THR THR ILE MET 0.430556 0.636364
68 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.427586 0.84375
69 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.427481 0.776119
70 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.426667 0.72973
71 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.426471 0.764706
72 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.42623 0.915254
73 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.425806 0.75
74 32U 0.425743 0.766667
75 PRO PHQ PHE 0.424242 0.779661
76 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.423611 0.84375
77 01B PRO PRO ALA NH2 0.423077 0.833333
78 LEU PRO PHE GLU LYS SER THR VAL MET 0.422535 0.690141
79 ILE THR ASP GLN VAL PRO PHE SER VAL 0.42029 0.731343
80 PIV HIS PRO PHE HIS LPL TYR TYR SER 0.418919 0.753623
81 SER SER PHE TYR PRO SEP ALA GLU GLY 0.41791 0.794118
82 PHE PRO THR LYS ASP VAL ALA LEU 0.416058 0.742424
83 THR PRO TYR ASP ILE ASN GLN MET LEU 0.415493 0.742857
84 SER TRP PHE PRO 0.415254 0.809524
85 LEU PRO PHE ASP LYS SER THR ILE MET 0.414966 0.680556
86 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.414815 0.753846
87 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.414634 0.852459
88 GLY PHE ARG PRO 0.414414 0.746032
89 TYR GLN PHE 0.414141 0.696429
90 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.413793 0.84375
91 MAA LYS PRO PHE 0.412281 0.779661
92 ALA CYS SEP PRO GLN PHE GLY 0.412214 0.671429
93 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.411392 0.84375
94 PHE ASN ARG PRO VAL 0.41129 0.681159
95 THR PRO ASP TYR PHE LEU 0.410714 0.774194
96 LEU PRO PHE GLU ARG ALA THR ILE MET 0.410596 0.644737
97 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.410072 0.657534
98 P05 0.41 0.775862
99 TYR GLY GLY PHE LEU 0.409091 0.688525
100 PHE SER ASP PRO TRP GLY GLY 0.408759 0.784615
101 ILE MET ASP GLN VAL PRO PHE SER VAL 0.408451 0.676056
102 SIN ALA ALA PRO PHE NIT 0.408 0.704225
103 DTY ILE ARG LEU LPD 0.408 0.787879
104 PHE SER ALA PTR PRO SER GLU GLU ASP 0.407692 0.794118
105 LEU PRO PHE GLU ARG ALA THR VAL MET 0.406667 0.653333
106 TI2 0.40625 0.614035
107 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.405797 0.679487
108 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.405405 0.688525
109 SER LEU PHE HIS 22G THR PRO 0.405405 0.782609
110 MIN 0.403846 0.745763
111 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.402878 0.705882
112 ALA ALT PRO PHE NIT 0.401709 0.671233
113 TYR LEU ALA PRO GLY PRO VAL THR ALA 0.401515 0.776119
114 MAA LPH PRO PHE 4LZ 0.40146 0.746479
115 PHE CYS HIS PRO GLN ASN THR NH2 0.40146 0.772727
116 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.4 0.738462
117 ASP PHE ALA ASN THR PHE LEU PRO 0.4 0.8
118 N7P THR SEP PRO SER TYR SET 0.4 0.722222
Similar Ligands (3D)
Ligand no: 1; Ligand: TYR PRO PHE PHE NH2; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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